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

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.

A Review on Mechanical Models for Cellular Media: Investigation on Material Characterization and Numerical Simulation

“… Novel design of cellular metamaterials with unprecedented properties and advanced manufacturing technology [ 164 , 165 , 166 , 167 ]. Molecular dynamics [ 168 , 169 , 170 ], phase field method [ 171 , 172 , 173 ], peridynamics [ 174 ] combined with multi-physics coupling calculations can obtain the nanoscale structural evolution and multifunctional performance of cellular media. Multifunctional applications for potential industrial applications, such as: high-performance wave absorption characteristics [ 175 , 176 , 177 ], electromagnetic interference shielding [ 162 , 178 , 179 , 180 ], adsorption thermodynamics and dynamics characteristics [ 181 ], and can be used in medical care, satellite communications, electronic equipment, national defense security and other fields in the future [ 180 , 182 , 183 , 184 , 185 ].…”

“…Molecular dynamics [ 168 , 169 , 170 ], phase field method [ 171 , 172 , 173 ], peridynamics [ 174 ] combined with multi-physics coupling calculations can obtain the nanoscale structural evolution and multifunctional performance of cellular media.…”

Product Design and Engineering in Chemical Engineering: Past, Present State, and Future

“…. It seems that the LB and VOF approaches are the best candidates to link CFD with CCH, e.g., for modeling colloidal dynamics with mesoscopic features , for the simulation of the expansion of polyurethane foams of industrial interest , or for the modeling of surface chemistry for the simulation of catalytic fluidized‐bed reactors . In addition, another interesting potential option is the integration of the mesoscale modeling (MM) techniques, i.e., micro finite elements (microFE) with CFD approach, which could provide information on properties of pure components or complex materials .…”

Numerical Studies of the Viscosity of Reacting Polyurethane Foam with Experimental Validation

“…Different approaches exist according to the state of the art to model this. The works of Zhao et al and Karimi et al are exemplary mentioned here [13,14]. These include deeply the chemical as well as the physical processes in the manufacturing of PUR foam.…”