1
1021 3021 10333 2200 Introduction to Modeling and Simulation Spring 2012
Part II ndash Quantum Mechanical Methods
Brief Introduction to Part II Lecture 0
Jeffrey C Grossman Department of Materials Science and Engineering
1
Content overview
I Particle and continuum methods 1 Atoms molecules chemistry 2 Continuum modeling approaches and solution approaches 3 Statistical mechanics 4 Molecular dynamics Monte Carlo 5 Visualization and data analysis 6 Mechanical properties ndash application how things fail (and
how to prevent it) 7 Multi-scale modeling paradigm 8 Biological systems (simulation in biophysics) ndash how proteins
work and how to model them
II Quantum mechanical methods 1 Itrsquos A Quantum World The Theory of Quantum Mechanics 2 Quantum Mechanics Practice Makes Perfect 3 The Many-Body Problem From Many-Body to Single-
Particle 4 Quantum modeling of materials 5 From Atoms to Solids 6 Basic properties of materials 7 Advanced properties of materials 8 What else can we do
2
Computer Hardware Historical Milestones
1946 Eniac Ops 5000 Sq ft 3000
1952 IBM SSEC Ops 2000 Sq ft 1000
1951 MIT Whirlwind Ops 200000 Sq ft 3100
1964 CDC 6600 Ops 3000000 Sq ft 3100
1968 Apollo Guide Apollo 7amp11 missions
1971 Kenbak-1 First personal computer 256 Bytes of memory
1974 Xerox Alto Built-in mouse Connect to network
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use3
JCG Personal Computer History
Tandy TRS-80 (aka ldquoTrash-80rdquo) Atari 400 (note the stylish keyboard)
Start-up screens
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
4
Multi-scale modeling
quantum
modeling
Courtesy of Elsevier Inc httpwwwsciencedirectcom Used with permission5
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Content overview
I Particle and continuum methods 1 Atoms molecules chemistry 2 Continuum modeling approaches and solution approaches 3 Statistical mechanics 4 Molecular dynamics Monte Carlo 5 Visualization and data analysis 6 Mechanical properties ndash application how things fail (and
how to prevent it) 7 Multi-scale modeling paradigm 8 Biological systems (simulation in biophysics) ndash how proteins
work and how to model them
II Quantum mechanical methods 1 Itrsquos A Quantum World The Theory of Quantum Mechanics 2 Quantum Mechanics Practice Makes Perfect 3 The Many-Body Problem From Many-Body to Single-
Particle 4 Quantum modeling of materials 5 From Atoms to Solids 6 Basic properties of materials 7 Advanced properties of materials 8 What else can we do
2
Computer Hardware Historical Milestones
1946 Eniac Ops 5000 Sq ft 3000
1952 IBM SSEC Ops 2000 Sq ft 1000
1951 MIT Whirlwind Ops 200000 Sq ft 3100
1964 CDC 6600 Ops 3000000 Sq ft 3100
1968 Apollo Guide Apollo 7amp11 missions
1971 Kenbak-1 First personal computer 256 Bytes of memory
1974 Xerox Alto Built-in mouse Connect to network
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use3
JCG Personal Computer History
Tandy TRS-80 (aka ldquoTrash-80rdquo) Atari 400 (note the stylish keyboard)
Start-up screens
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
4
Multi-scale modeling
quantum
modeling
Courtesy of Elsevier Inc httpwwwsciencedirectcom Used with permission5
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Computer Hardware Historical Milestones
1946 Eniac Ops 5000 Sq ft 3000
1952 IBM SSEC Ops 2000 Sq ft 1000
1951 MIT Whirlwind Ops 200000 Sq ft 3100
1964 CDC 6600 Ops 3000000 Sq ft 3100
1968 Apollo Guide Apollo 7amp11 missions
1971 Kenbak-1 First personal computer 256 Bytes of memory
1974 Xerox Alto Built-in mouse Connect to network
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use3
JCG Personal Computer History
Tandy TRS-80 (aka ldquoTrash-80rdquo) Atari 400 (note the stylish keyboard)
Start-up screens
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
4
Multi-scale modeling
quantum
modeling
Courtesy of Elsevier Inc httpwwwsciencedirectcom Used with permission5
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
JCG Personal Computer History
Tandy TRS-80 (aka ldquoTrash-80rdquo) Atari 400 (note the stylish keyboard)
Start-up screens
Images are historical and promotional photos copy sources unknown All rights reserved This content is excludedfrom our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
4
Multi-scale modeling
quantum
modeling
Courtesy of Elsevier Inc httpwwwsciencedirectcom Used with permission5
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Multi-scale modeling
quantum
modeling
Courtesy of Elsevier Inc httpwwwsciencedirectcom Used with permission5
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
6Photos copy unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
7
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Movies of a Quantum Ball Thrown into a Wall
8
Courtesy of Bernd Thaller Used with permission
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Example Diels-Alder Reaction 13-butadiene + ethylene rarr cyclohexene
Courtesy ChemWiki
Predicting what these electrons do is what gives us those much-needed energy curves ndash quantum mechanics is key
9
See Lecture 1 video for animation copy James E KendallMSC Caltech All rightsreserved This content is excluded from our Creative Commons license Formore information see httpocwmiteduhelpfaq-fair-use
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
euro
A Little Bit of Schroumldinger
Written out explicitly the Schroumldinger equation looks like this
2 $ part 2 part 2 part 2 - partΨ(rt)+minus amp ) + V Ψ(rt) = i 2m partx 2 +
party 2 + partz2 ( partt
sect is the wavefunction for the system of particles which characterizes the particlersquos motion One can derive all properties of the system of particles from its wavefunction
sect We no longer ask ldquoWhere isare the particle(s)rdquo but instead ask ldquoWhat is the probability distribution governing the positionsrdquo
10
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Solving the Schrodinger Equation
H(r) = E(r)
Analytic solutions become extremely complicated even for
simple systems
11
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Year 1929hellip The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble
PAM Dirac Proc Roy Soc 123 714 (1929)
hellipand 1963 If there is no complete agreement [hellip] between the results of onersquos work and the experiment one should not allow oneself to be too discouraged [hellip]
PAM Dirac Scientific American May 1963
12
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Density functional theory
Electron density Energy
E0 = E[n0] Hohenberg amp Kohn 1964
Non-interacting Interacting
-----
- ---
Walter Kohn (left) receiving the Nobel prize in chemistry in 1998 Kohn amp Sham 1965
--
13
Image of Walter Kohn receiving Nobel prizeremoved due to copyright restrictions
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Why do we need quantum mechanics
Example Bonding and Structure
Figures by Nicola Marzari Photo courtesy of Nicola Marzari andDavid VanderbiltRutgers University
Paraelectric (cubic) and ferroelectric (tetragonal) phases of PbTiO3 14
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Example Electronic optical magnetic properties
15
Courtesy of Felice Frankel Used with permission
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Example Nanotechnology
Nanotechnology Scientist in Nanotechnology created The Spiderman Hulk
Image from Spiderman 2 copy Sony Pictures Image from The Hulk copy Universal Pictures All rights reserved This content is excluded from our Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
16
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
How small is nano 100 m = 1m
10-9 = 1 nanometer
109 m = 1 million km 100 m = 1m
Images from Eames Power of Ten film removed due to copyrightrestrictions See httpwwwpowersof10com
17
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Nanotechnology Definition ldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream HealthyrdquoldquoHow Super-Cows and Nanotechnology will Make Ice Cream Healthyrdquo
telegraphcouk August 21 2005
In a field somewhere in CountIn a field somewhere in CountIn a field somewhere in County Dy Dy Down Northern Ireland is a herdown Northern Ireland is a herdown Northern Ireland is a herd of 40 superof 40 superof 40 super-cows that could tak-cows that could tak-cows that could take all the poisonous guilt out ofe all the poisonous guilt out ofe all the poisonous guilt out of bingeing on ice cream Unilevbingeing on ice cream Unilevbingeing on ice cream Unilevererer the manufacturer of P the manufacturer of P the manufacturer of Persil and PGersil and PGersil and PG Tips is sponsoring a secret research project bTips is sponsoring a secret research project bTips is sponsoring a secret research project by a leading By a leading By a leading Britishritishritish agriculturagriculturagricultural science institution into how to reduce the leval science institution into how to reduce the leval science institution into how to reduce the levels ofels ofels of satursatursaturated fat in cows milkated fat in cows milkated fat in cows milk It is also experimenting with nanotechnologyIt is also experimenting with nanotechnologyIt is also experimenting with nanotechnology or the science of or the science of or the science of
y things Unilevinininvisibly tinvisibly tinvisibly tiny thingsy things er believUnilevUnilever believer believes that bes that bes that by halving the sizy halving the sizy halving the size ofe ofe of particles that makparticles that makparticles that make up the emulsion - or fatte up the emulsion - or fatte up the emulsion - or fatty oil - that it uses toy oil - that it uses toy oil - that it uses to makmakmake ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsione ice cream it could use 90 per cent less of the emulsion
18
Image copy source unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
New Optical Properties
Quantum Dots
bulk semiconductor
optically boring
Images of semiconductor material in glass jar and scooper copy sources unknownAll rights reserved This content is excluded from our Creative Commons licenseFor more information see httpocwmiteduhelpfaq-fair-use
optically exciting
quantum dot+
nano scooper
19
Courtesy of Felice Frankel Used with permission
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Quantum Confinement
quantum dot
laser
bulk semiconductor
quantum confinement
Physical confinement of excited state leads to unique quantum effect light emitted depends on size
20
hole electron
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
In order to keep CO2 emissions in check we will need to consume half of our electricity through renewable sources by the year 2050
Need major improvements in efficiency and cost in order to take advantage of these resources
21
copy NREL All rights reserved This content is excluded fromour Creative Commons license For more information seehttpocwmiteduhelpfaq-fair-use
copy unknown All rights reserved This content is excluded
from
our Creative Commons license For more information see
httpocwmiteduhelpfaq-fair-use
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Example make solar cells cheaper and more efficient
Understand predict and tailor these key fundamental processes
Four Basic Steps1) Convert a photon into an electron
and a hole 2) Electron and hole ldquothermalizerdquo 3) The electron-hole pair diffuses4) Electron and hole are separated
and taken out
22
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Amorphous vs Crystalline Silicon Solar Cells
bull Gap 16-18 eVbull High absorption coefficient device ~1 micrombull Mobilities
bull electron 025 microm in 1 nsbull hole 025 microm in 200 ns
bull Gap 112 eVbull Lower absorption coefficient device ~100 micrombull Mobilities
bull electron 250 microm in 1 nsbull hole 250 microm in 3 ns
23
Images of solar panel and strips copy sources unknown All rights reserved This content is excluded fromour Creative Commons license For more information see httpocwmiteduhelpfaq-fair-use
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Diagrams copy sources unknown All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use24
Image is in the public domain
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Example Concrete Science
copy source unknown All rights reserved This content is excludedfrom our Creative Commons license For more informationsee httpocwmiteduhelpfaq-fair-use
bull Cement13 accounts13 for13 5-shy‐1013 of13 global13 CO213 Emissions13 bull Cement13 is13 mainly13 made13 of13 synthe=c13 rock13 13 Clinkerbull 413 major13 phases13 Alite13 (Ca3SiO5)13 Belite13 (Ca2SiO4)13 Aluminate13 13 (Ca3Al2O6)13 Ferrite13 (Ca2AlFeO5)
bull Many13 different13 polymorphisms13 not13 fully13 understood
25
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Surface Reactivity is Key Problem
sect Alite (C3S) sect 7 polymorphs sect Conslttutes 50-shy‐70 sect Reaclton with water Fast
sect Belite (C2S) sect 3 polymorphs sect Conslttutes 15-shy‐30 sect Reaclton with water Slow
bullWhy HowbullCan we tune the Belite reaction rate
Adapted from Cement Microscopy Halliburton Services Duncan OK
Courtesy Andrew R Barron License CC-BY
26
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
Itrsquos a quantum world
27
copy Shizuo KambayashiAP All rights reserved This content is excluded from our CreativeCommons license For more information see httpocwmiteduhelpfaq-fair-use
MIT OpenCourseWarehttpocwmitedu
3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
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3021J 1021J 10333J 18361J 2200J Introduction to Modelling and SimulationSpring 2012 For information about citing these materials or our Terms of Use visit httpocwmiteduterms
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