A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems

Abstract

The strategy of this review is to list and discuss the most commonly used Class I and Class II atomistic force fields. The corresponding force-field parameters are detailed, and the functional form difference is mentioned in terms of each generation of the force field. The validity of each force field was checked by comparing the simulated properties values of two polymer test cases, with their experimental values. It was observed that Class II force fields are more convenient for predicting the thermomechanical properties of amorphous polymer systems, and they could be good candidates for molecular simulations of polymers reinforced by nanoparticles.