Document Detail

Nonequilibrium multiscale computational model.
MedLine Citation:
PMID:  17411106     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Xiaohu Liu; Shaofan Li
Related Documents :
23030966 - Thermal-insulating effect in a quantum harmonic chain with alternating masses.
15601056 - Aging in the glass phase of a two-dimensional random periodic elastic system.
17792176 - From microwave anisotropies to cosmology.
12636506 - Scale invariance in coarsening of binary and ternary fluids.
12669996 - Ac-coupled front-end for biopotential measurements.
16605326 - Space-fractional advection-diffusion and reflective boundary condition.
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  126     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2007 Mar 
Date Detail:
Created Date:  2007-04-06     Completed Date:  2007-10-02     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  124105     Citation Subset:  -    
Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720, USA.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Linear-scaling symmetric square-root decomposition of the overlap matrix.
Next Document:  The electrostatic surface term: (I) periodic systems.