Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics.

ABSTRACT: The bottom-up prediction of the properties of polymeric materials based on molecular dynamics simulation is a major challenge in soft matter physics. Coarse-grained (CG) models are often employed to access greater spatiotemporal scales required for many applications, but these models normally experience significantly altered thermodynamics and highly accelerated dynamics due to the reduced number of degrees of freedom upon coarse-graining. While CG models can be calibrated to meet certain properties at particular state points, there is unfortunately no temperature transferable and chemically specific coarse-graining method that allows for modeling of polymer dynamics over a wide temperature range. Here, we pragmatically address this problem by "correcting" for deviations in activation free

SUBMITTER: Xia W 

PROVIDER: S-EPMC6463524 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature