Coarse-grain models of polymer melts: Tools and methods for preserving structure and dynamics
Frederick R. Phelan Jr., Lilian Johnson
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.
2022 Materials Genome Initiative Principal Investigators Meeting Abstract Book
June 27-28, 2022
College Park, MD, US
Materials Genome Initiative Principal Investigators Meeting
Phelan Jr., F.
and Johnson, L.
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)