CAChE Molecular Modeling Task Force Update

David A. KofkeDepartment of Chemical and

Biological EngineeringUniversity at Buffalo, The State

University of New York

Task Force Activities - FOMMS• FOMMS 2009

– Foundations of Molecular Modeling and Simulation• July 12-16, 2009, Semiahmoo Resort, Blaine, WA• Sharon Glotzer, Chair; www.fomms.org

– Speakers• Daan Frenkel, Berend Smit, David Baker, Charlie Brooks, Linda Broadbelt, Dion

Vlachos, Baron Peters, Giovanni Ciccotti, Phil Geissler, Ilja Siepmann, Clare McCabe, Lev Gelb, Caroline Mellot, Shinichiro Nakamura, Herve Toulhoat, David Shaw, Klaus Schulten, George Karniadakis

– First FOMMS Medal awarded to Michele Parrinello

– Workshops: • Simulations in Education (CACHE)• Emerging architectures for modeling and simulation• Open-source molecular simulation programming interface

• FOMMS 2012– Ed Maginn, Chair

– Planning underway

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Module Development Project

• A community effort to develop molecular simulation teaching modules

• Solicit short proposals for module designs from the science/engineering community at large

• Select several from this pool

• Develop modules– We produce graphical-oriented molecular simulation

– Module consultant produces background documentation

• Assess effectiveness of the modules– Involve multiple groups

• Supported by NSF CCLI grant

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Definition of “Module”

• Interactive, graphically oriented molecular simulation

• Supporting material to help instructor and student to use module– Introduction, describing physical ideas

– Background, containing technical information

– Examples, with step-by-step instructions on use of simulation

– Problems, relevant to module for assignment by instructor

– Assessment Material, to be completed by student and/or instructor for use in formative and summative evaluations

– Simulation Instructions, giving details on how to set up and run simulation in various ways, with source code to permit modification

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Progress Report – Completed Modules

• Virial/VLE (J. Autschbach, UB Dept of Chemistry)– Expt measurement of virial coefficient of CO2

– VLE simulation of phase coexistence of model fit to data

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Progress Report – Completed Modules

• Molecular dynamics (J.R. Elliott, Akron)

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Progress Report – Completed Modules

• Osmosis (S. Murad, Illinois-Chicago)

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Progress Report – Completed Modules

• Basic polymerization reactions (W. Chirdon, Louisiana-Lafayette)

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Progress Report – Completed Modules

• Vapor-liquid interface (H. Turner, Alabama)

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Progress Report – Completed Modules

• Mechanical properties at gold interfaces (R. Henda, Laurentian)

Progress Report – Modules Nearing Completion

• Deforming nanodrops– L. Nitsche, Illinois-Chicago

• Macromolecular dynamics and rheology– L. Wedgewood, Illinois-Chicago

• Fugacity and Diffusion– D. Lacks, Case Western

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Progress Report – Modules in Development

• Heterogeneous catalysis– K. Benjamin, South Dakota School of Mines

• Summary– 6 completed

– 3 nearing completion

– 1 in development now

– 2 more under consideration

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Fugacity

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Progress Report – Workshops

• 2007 Chemical Engineering Summer School– 2 hands-on workshops, about 15 participants each

• Simulations in Education Workshop at FOMMS 2009– 90-minute tutorial and demonstration of modules

– 60 registrants

– 12 received $500 toward registration• Commit to use/assess a module in classroom sometime in 2009-10

academic year

– Purdue, Washington, Rice, Oklahoma, Akron, Carleton, Colorado, Notre Dame, St. Louis

– UK, Korea, Mexico

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Progress Report - Publications

• ASEE newsletter - Hesketh

• Chemical Engineering Education – Chirdon

• 2009 Interdisciplinary Conference on Chemical, Mechanical and Materials Engineering - Henda

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Progress Report – Assessment

• Use and assessment activities– Completed: UMBC, Alabama, Akron, Michigan State, Buffalo,

Louisiana-Lafayette, Oklahoma (Thailand)

– Ongoing and planned: Illinois-Chicago, Alabama, Case Western, Purdue, Washington, Rice, Carleton, Colorado, Notre Dame, St. Louis, UK, Korea, Mexico

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Likert-scale Responses

• Strongly positive in responses to questions that dealt with– Ease of operation of the simulation

– Quality of instruction

– Simulation itself

• Strongly positive in questions that probed whether the simulations enhanced their understanding of material– Learning, visualization, improve previous learning, new insights

– Simulation as a valuable use of their time

• Neutral toward the amount of time the simulation took

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Open-ended Responses

• Need for changes to modules– No changes needed (n=6)– More user friendly or easier to operate (n=14)– Produce results in less time (n=6)– Add more visualization capabilities (n=5)– Define parameters (n=5)– More discussion in advance (n=6)– Interface to Office software (spreadsheets) (n=4)

• How many simulations would be appropriate for a course?– 1 to 5 (n=28)– Complaint about time required for simulation

Assessment Summary

• Students positively inclined to molecular simulation

• Students feel that simulations helped them visualize molecular processes

• Students feel that simulation was easy to use

• Students concerned about amount of time required to generate usable results

• Modules potentially useful to instructors

• Future work to include on-site student feedback

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Acknowledgments

• National Science Foundation

• CACHE / Molecular Modeling Task Force

• Collaborators– George Bodner, Phil McLaury (Purdue)

– Andrew Schultz, Rob Rassler (University at Buffalo)

• Etomica web site

– www.etomica.org