This work presents a multi-scale approach to reacting and expanding polyurethane (PU) foams modeling and simulation. The modeling strategy relies on two pillars: an atomistic model (molecular dynamics (MD)/Grand Canonical Monte Carlo (GCMC)) that provides liquid mixture density and reactant solubility and a continuum model (CFD) in which the expansion characteristics of the foam is modeled exploiting the results of the atomistic simulations. The resulting coupled model is validated for two different PU systems applied in four batches with chemical and physical blowing agents. The results demonstrate the efficacy and reliability of the developed model in the simulation of different PU foam properties such as apparent density and temperature evolutions.

Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation / Karimi, Mohsen; Marchisio, Daniele; Laurini, Erik; Fermeglia, Maurizio; Pricl, Sabrina. - In: CHEMICAL ENGINEERING SCIENCE. - ISSN 0009-2509. - 178:(2018), pp. 39-47. [10.1016/j.ces.2017.12.030]

Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation

Karimi, Mohsen;Marchisio, Daniele;
2018

Abstract

This work presents a multi-scale approach to reacting and expanding polyurethane (PU) foams modeling and simulation. The modeling strategy relies on two pillars: an atomistic model (molecular dynamics (MD)/Grand Canonical Monte Carlo (GCMC)) that provides liquid mixture density and reactant solubility and a continuum model (CFD) in which the expansion characteristics of the foam is modeled exploiting the results of the atomistic simulations. The resulting coupled model is validated for two different PU systems applied in four batches with chemical and physical blowing agents. The results demonstrate the efficacy and reliability of the developed model in the simulation of different PU foam properties such as apparent density and temperature evolutions.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2695989
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