Predicting Young's Modulus of Linear Polyurethane and Polyurethane-Polyurea Elastomers: Bridging Length Scales with Physicochemical Modeling and Machine Learning.

Predicting the properties of complex polymeric materials based on monomer chemistry requires modeling physical interactions that bridge molecular, interchain, microstructure, and bulk length scales. For polyurethanes, a polymer class with global commercial and industrial significance, these multiscale challenges are intrinsic due to the thermodynamic incompatibility of the urethane and polyol-rich domains, resulting in heterogeneities from molecular to microstructural length scales. Machine learning can model patterns in data to establish a relationship between the monomer chemistry and bulk material properties, but this is made difficult by small data sets and a diverse set of monomers.