75 citations · 168 across the 4 of their papers we have counts for
4 papers
An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale
J. McCarty, A. J. Clark, J. Copperman +1
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic…
Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations
I. Y. Lyubimov, J. McCarty, A. Clark +1
We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entrop…
Multiscale Modeling of Binary Polymer Mixtures: Scale Bridging in the Athermal and Thermal Regime
J. McCarty, M. G. Guenza
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft…
Effective Soft-Core Potentials and Mesoscopic Simulations of Binary Polymer Mixtures
J. McCarty, I. Y. Lyubimov, M. G. Guenza
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and th…