Coarse-grain models of polymer melts: Tools and methods for preserving structure and dynamics

Published

June 27, 2022

Author(s)

Frederick R. Phelan Jr., Lilian Johnson

Abstract

We are developing software and data tools which parametrize coarse-grained force-fields in a systematic way while preserving the chemistry, thermodynamics, and dynamics of the underlying atomistic system. Our approach is based on statistical thermodynamics where we utilize conservative potentials to model the molecular forces and dissipative potentials to account for the smoother potential energy landscape arising from the loss of configurational entropy. For conservative potentials, we have developed a software code based on the Iterative Boltzmann Inversion (IBI) method. For dissipative potentials, we are developing tools and approaches to parametrize friction based the Langevin thermostat as a first and the most basic approach to approximate the lost degrees of freedom.

Proceedings Title

2022 Materials Genome Initiative Principal Investigators Meeting Abstract Book

Conference Dates

June 27-28, 2022

Conference Location

College Park, MD, US

Conference Title

Materials Genome Initiative Principal Investigators Meeting

Pub Type

Conferences

Download Paper

Local Download

Keywords

Molecular Dynamics (MD), Coarse-grained force-fields (CGFF), Iterative Boltzmann Inversion (IBI), Dissipative Potentials, Friction Parametrization, Polymer Dynamics

Citation

Phelan Jr., F. and Johnson, L. (2022), Coarse-grain models of polymer melts: Tools and methods for preserving structure and dynamics, 2022 Materials Genome Initiative Principal Investigators Meeting Abstract Book, College Park, MD, US, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935079 (Accessed October 14, 2025)