Determining influential descriptors for polymer chain conformation based on empirical force-fields and molecular dynamics simulations

Many properties of bulk polymers are closely related to the molecular chain conformation. It is ideal if guidance exists to link molecular features to polymer chain conformation to significantly narrow down the design space. Here, we analyze a series of molecular descriptors derived from empirical forcefields and relate them to single chain conformation characterized by radius of gyration calculated from molecular dynamics simulations. Using data analyses and machine learning techniques, we identify that the weakest dihedral angle, characterized by the energy constants, along the chain backbone is the most influential descriptor determining the single chain radius of gyration. (C) 2018 Elsevier B.V. All rights reserved.