dc.citation.endPage |
257801-4 |
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dc.citation.number |
25 |
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dc.citation.startPage |
257801-1 |
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dc.citation.title |
PHYSICAL REVIEW LETTERS |
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dc.citation.volume |
99 |
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dc.contributor.author |
Baig, Chunggi |
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dc.contributor.author |
Mavrantzas, V. G. |
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dc.date.accessioned |
2023-12-22T09:07:45Z |
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dc.date.available |
2023-12-22T09:07:45Z |
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dc.date.created |
2014-10-07 |
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dc.date.issued |
2007-12 |
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dc.description.abstract |
A thermodynamically guided atomistic MonteCarlo methodology is presented for simulating systems beyond equilibrium by expanding the statistical ensemble to include a tensorial variable accounting for the overall structure of the system subjected to flow. For a given shear rate, the corresponding tensorial conjugate field is determined iteratively through independent nonequilibrium molecular dynamics simulations. Test simulations for the effect of flow on the conformation of a C50H102 polyethylene liquid show that the two methods (expanded MonteCarlo and nonequilibrium molecular dynamics) provide identical results. |
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dc.identifier.bibliographicCitation |
PHYSICAL REVIEW LETTERS, v.99, no.25, pp.257801-1 - 257801-4 |
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dc.identifier.doi |
10.1103/PhysRevLett.99.257801 |
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dc.identifier.issn |
0031-9007 |
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dc.identifier.scopusid |
2-s2.0-37249043201 |
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dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/6959 |
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dc.identifier.url |
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=37249043201 |
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dc.identifier.wosid |
000251887100060 |
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dc.language |
영어 |
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dc.publisher |
AMER PHYSICAL SOC |
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dc.title |
Thermodynamically guided nonequilibrium Monte Carlo method for generating realistic shear flows in polymeric systems |
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dc.type |
Article |
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dc.description.journalRegisteredClass |
scopus |
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dc.subject.keywordPlus |
ATOMISTIC SIMULATION |
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dc.subject.keywordPlus |
ELASTICITY |
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dc.subject.keywordPlus |
MELTS |
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