| Nonequilibrium multiscale computational model. | |
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MedLine Citation:
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PMID: 17411106 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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. |
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Authors:
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Xiaohu Liu; Shaofan Li |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 126 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2007 Mar |
Date Detail:
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Created Date: 2007-04-06 Completed Date: 2007-10-02 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 124105 Citation Subset: - |
Affiliation:
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Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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