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Developing A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November 21, 2018 M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 1 / 20
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Page 1: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Developing A CFD Solver for Simulation ofPolyurethane Foams

Mohsen Karimi,Daniele Marchisio

November 21, 2018

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 1 / 20

Page 2: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Outline

● Challenges:

◇ Simulate polyurethane foam expansion,◇ Link it to lower-scale modeling tools.

● Solutions & Implementations:

◇ Computational Fluid Dynamics (CFD) enhanced by Population BalanceEquation (PBE),

◇ Link lower scale models to the CFD code (apply MoDeNa).

● Results:

◇ Validations using literature data,◇ Mixing cup experiment.

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 2 / 20

Page 3: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Challenges

What do we simulate?

● Foaming/expansion: Mixing of polyols and isocyanates with water andadditives a onsets a number of chemical reactions and physical phenomenaleading to polymerization, gas formation and eventually foam expansion.

● Solver should communicate with other modeling tools to send/receive data.

awater, physical blowing agents, catalysts and surfactants

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 3 / 20

Page 4: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Challenges

What are the industrial concerns?

● Bubble size distribution (BSD),

● Polymerization progress,

● Foam expansion (mobile interface),

● Evolution of material properties.

What are the academic concerns?

● The foam is a multiphase system constituted by a continuous liquid phase(undergoing polymerization) and a disperse gas phase (gas bubbles or cells).

● The bubbles can growth and coalesce during the expansion.

● The foam rheology is very complex.

● The kinetics of chemical reactions is very complex.

● Connecting nano-, meso-, and macro scale tools is very complex.

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 4 / 20

Page 5: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Challenges

Previous Models

Kinetics-based

● Polymerization progress Ð→ conversion of hydroxyl group and water,

● Temperature rise Ð→ energy equation,

● Foam density Ð→ based on kinetics,

● Expansion due to blowing agents Ð→ empirical expressions for maximumsolubility,

● Foam interface and BSD Ð→ not included!

CFD-based

● Kinetics based models Ð→ additional partial differential equations,

● Interface capturing Ð→ volume of fluid (VOF),

● Foam rheology Ð→ Newtonian or non-Newtonian,

● Evolution of BSD Ð→ not included!

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 5 / 20

Page 6: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Challenges

How to tackle the problem?Polyurethane foam → pseudo-fluid

● Bubble/cell sizedistribution (BSD):

◇ Population BalanceEquation (PBE)

● Interface tracking:

◇ Volume-of-Fluid(VOF)

● Material properties:

◇ density of reactingmixture,

◇ foam rheology,◇ foam conductivity.

● Polymerization kinetics:

◇ Kinetic model◇ MoDeNa framework

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 6 / 20

Page 7: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Solution Methods & Implementations

Solution Methods & Implementations

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 7 / 20

Page 8: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Solution Methods & Implementations

MoDeNa-independent (Standalone or PUFoam )

● Macro-scale model: CFD coupled with PBE (VOF & QMOM),

● Apply simple models:◇ bubble growth rate → diffusion controlled model,◇ polymerization kinetics → activation energy, pre-exponential factor,◇ density of reacting mixture → constant,◇ foam rheology → constant, Newtonian, and non-Newtonian,◇ foam conductivity → empirical equation.

MoDeNa Solver (MODENAFoam)

● Macro-scale model: CFD coupled with PBE (VOF & QMOM),

● Apply MoDeNa to connect to different models for:◇ bubble growth rate → University of Chemistry and Technology Prague◇ polymerization kinetics → BASF◇ density of reacting mixture → University of Trieste◇ foam rheology → Eindhoven University of Technology◇ foam conductivity → University of Chemistry and Technology Prague

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 8 / 20

Page 9: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Solution Methods & Implementations

MoDeNa solver (MODENAFoam)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 9 / 20

Page 10: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Solution Methods & Implementations

Implementation

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 10 / 20

Page 11: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

Results

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 11 / 20

Page 12: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

Validation

● Mixing cup experiments

● 12 different experiments with changing recipe:

◇ Initial concentrations of isocyanate and polyol◇ Initial concentration of water◇ Initial concentration of blowing agent◇ Kinetics details

● Measurements:

◇ Rising height of the foam◇ Temperature

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 12 / 20

Page 13: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

Foam expansion: (A) physically-blown & (B) chemically-blown

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 13 / 20

Page 14: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

Macro-scale: stand-alone (PUFoam)

Model predictions (line) against experimental data (symbols)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 14 / 20

Page 15: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

Macro-scale: stand-alone (PUFoam)

Model predictions (line) against experimental data (symbols)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 15 / 20

Page 16: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

MoDeNa-Independent (PUFoam) vs. MoDeNa solver (MODENAFoam)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 16 / 20

Page 17: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Results

MoDeNa-Independent (PUFoam) vs. MoDeNa solver (MODENAFoam)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 17 / 20

Page 18: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Concluding Remarks

Conclusions

● PUFoam and MODENAFoam solvers for simulation of PU foams,

● Coupling CFD with PBE,

● The following features of PU foams have been included:

◇ Evolution of bubble size distribution,◇ Kinetics of reactions,◇ Fate of different blowing agents,◇ Material properties such as thermal conductivity.

● Using MoDeNa framework, the macro-scale code is coupled with lowerscale modeling tools,

● Validations for different PU recipes.

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 18 / 20

Page 19: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Thank You!

Acknowledgements

MOdelling of morphology DEvelopment of micro- and NAnostructures(MoDeNa)

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 19 / 20

Page 20: Developing A CFD Solver for Simulation of …hani/OFGBG18/presentationMohsen.pdfDeveloping A CFD Solver for Simulation of Polyurethane Foams Mohsen Karimi, Daniele Marchisio November

Thank you

M. Karimi, D. Marchisio OFGBG 18 November 21, 2018 20 / 20


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