Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

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

Published

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

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 November 30, 2023)
Created June 27, 2022, Updated February 23, 2023