75 citations · 187 across the 3 of their papers we have counts for
3 papers
cond-mat.soft2014★ 75 cited
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…
cond-mat.soft2013★ 60 cited
Thermodynamic consistency in variable-level coarse-graining of polymeric liquids
Anthony J. Clark, Jay McCarty, Ivan Y. Lyubimov +1
Numerically optimized reduced descriptions of macromolecular liquids often present thermodynamic inconsistency with atomistic level descriptions even if the total correlation funct…
cond-mat.soft2011★ 52 cited
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…