Thermomechanically Consistent and Temperature Transferable Coarse-Graining of Atactic Polystyrene

We present a systematic, two-bead per monomer coarse-graining strategy allowing for the prediction of the thermomechanical behavior of polystyrene. Analytical bonded potentials optimized to match atomistic bonded distributions for different stereochemistries emulate local structure. Alternatively, the backbone torsional potential is leveraged to match the chain stiffness in a direct approach. Nonbonded potentials using a temperature-dependent...