.png){kind=icon}
.png){kind=icon}
Return
Nonequilibrium multiscale computational model
.png){kind=icon}
PRE
AI
DOI：10.1063/1.2711432.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
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. (c) 2007 American Institute of Physics.
Keywords:
MOLECULAR-DYNAMICS ALGORITHMS
BOUNDARY-CONDITIONS
FLUID-FLOWS
CONTINUUM
SIMULATIONS
NANOMECHANICS
SYSTEMS
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
Organization
No organization information available