Search Results for multiscale-coupling

Abstract

Polyurethane (PU) products enjoy remarkable versatility due to their tunable chemistry, segmented structure, and a wide range of mechanical properties, making them useful in flexible foam products, structural systems, and biomedical applications. However, the complex multiphase morphology and the strong interaction between reaction and processing processes make experimental characterization incomprehensible on its own. In turn, computational studies have become essential to study and design PU systems at a range of spatial and temporal scales. The current review provides an overview of simulation methodologies that are relevant to polyurethane, including atomistic molecular dynamics (MD), coarse-grained (CG), and mesoscale simulations, including dissipative particle dynamics (DPD), finite element method (FEM) modeling, and computational fluid dynamics (CFD) simulations. Atomistic models provide data on molecular interactions, hydrogen bonding, and thermomechanical behavior, and CG and mesoscale methods on phase separation and morphological evolution. At the bigger length scale, nonlinear mechanical response can be predicted using FEM, whereas foaming and mold-filling processes can be predicted using CFD that is coupled with reaction kinetics and population balance equations. Its focus is on multiscale modeling strategies, which combine these apparently different approaches, hence allowing the explanation of structure-property-process links. New trends and modern issues, including the integration of machine learning and tool models of digital twins, are also mentioned, highlighting new opportunities in predictive design, based on simulations, of polyurethane materials.