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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, Polymer rheology, Nonequilibrium molecular dynamics/monte carlo

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On Maxwell's Relations of Thermodynamics for Polymeric Liquids away from Equilibrium

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dc.contributor.author Baig, Chunggi ko
dc.contributor.author Mavrantzas, Vlasis G. ko
dc.contributor.author Oettinger, Hans Christian ko
dc.date.available 2014-10-08T01:01:20Z -
dc.date.created 2014-10-07 ko
dc.date.issued 2011-02 ko
dc.identifier.citation MACROMOLECULES, v.44, no.3, pp.640 - 646 ko
dc.identifier.issn 0024-9297 ko
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/6974 -
dc.description.abstract To describe complex systems deeply in the nonlinear regime, advanced formulations of nonequilibrium thermodynamics such as the extended irreversible thermodynamics (EIT), the matrix model, the generalized bracket formalism, and the GENERIC (=general equation for the nonequilibrium reversible-irreversible coupling) formalism consider generalized versions of thermodynamic potentials in terms of a few, well-defined position-dependent state variables (defining the system at a coarse-grained level). Straightforward statistical mechanics considerations then imply a set of equalities for its second derivatives with respect to the corresponding state variables, typically known as Maxwell's relations. We provide here direct numerical estimates of these relations from detailed atomistic Monte Carlo (MC) simulations of an unentangled polymeric melt coarse-grained to the level of the chain conformation tensor, under both weak and strong flows. We also report results for the nonequilbrium (i.e., relative to the quiescent fluid) internal energy, entropy, and free energy functions of the simulated melt, which indicate a strong coupling of the second derivatives of the corresponding thermodynamic potential at high flow fields. ko
dc.description.statementofresponsibility close -
dc.language 영어 ko
dc.publisher AMER CHEMICAL SOC ko
dc.title On Maxwell's Relations of Thermodynamics for Polymeric Liquids away from Equilibrium ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-79952148709 ko
dc.identifier.wosid 000286691500028 ko
dc.type.rims ART ko
dc.description.wostc 4 *
dc.description.scopustc 1 *
dc.date.tcdate 2015-05-06 *
dc.date.scptcdate 2014-10-07 *
dc.identifier.doi 10.1021/ma101813q ko
dc.identifier.url https://pubs.acs.org/doi/10.1021/ma101813q ko
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