TITLE

Nonequilibrium multiscale computational model

AUTHOR(S)
Xiaohu Liu; Shaofan Li
PUB. DATE
March 2007
SOURCE
Journal of Chemical Physics;3/28/2007, Vol. 126 Issue 12, p124105
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A computational multiscale method is proposed to simulate coupled, nonequilibrium thermomechanical processes. This multiscale framework couples together thermomechanical equations at the coarse scale with nonequilibrium molecular dynamics at the fine scale. The novel concept of distributed coarse scale thermostats enables subsets of fine scale atoms to be attached to different coarse scale nodes which act as thermostats. The fine scale dynamics is driven by the coarse scale mean field. A coarse-grained Helmholtz free energy is used to derive macroscopic quantities. This new framework can reproduce the correct thermodynamics at the fine scale while providing an accurate coarse-grained result at the coarse scale.
ACCESSION #
24601920

 

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