Coarse-grained nonequilibrium approach to the molecular modeling of permeation through microporous membranes

A modeling technique that combines a statistical-mechanical coarse-graining scheme with a nonequilibrium molecular simulation algorithm to provide an efficient simulation of steady-state permeation across a microporous material was presented. It was observed that the coarse-graining scheme was based on the mapping of an atomistic model to a lattice using multidimensional free-energy and transition-state calculations. It was found that the nonequilibrium simulation algorithm was a stochastic, lattice version of the atomistic dual-control-volume grand canonical molecular dynamics (DCV-GCMD). The coarse-grained version of DCV-GCMD can be useful in bridging the gap between molecular simulation and continuum transport modeling.