3 papers
cond-mat.soft2025
Coarse-Grained Force Fields via Rotational Entropy Corrections to Free Energy Landscapes of Diffusing Molecules
J. M. Hall, M. G. Guenza
The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained mo…
cond-mat.soft2024
A Generalized Einstein Relation for Markovian Friction Coefficients from Molecular Trajectories
J. M. Hall, M. G. Guenza
We present a generalized Einstein relation for the friction coefficients associated with an underlying memory kernel in terms of observable time correlation functions. There is con…
cond-mat.soft2024
Cooperative polymer dynamics at the crossover between the unentangled and the entangled regimes: theoretical predictions of scattering and linear shear relaxation for polyethylene melts
M. G. Guenza
The dynamics of polymer melts at the crossover between unentagled and entangled regimes is formalized here through an extension of the Cooperative Dynamics Generalized Langevin Equ…