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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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Title
On Maxwell's Relations of Thermodynamics for Polymeric Liquids away from Equilibrium
Author
Baig, ChunggiMavrantzas, Vlasis G.Oettinger, Hans Christian
Issue Date
2011-02
Publisher
AMER CHEMICAL SOC
Citation
MACROMOLECULES, v.44, no.3, pp.640 - 646
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/6974
URL
https://pubs.acs.org/doi/10.1021/ma101813q
DOI
10.1021/ma101813q
ISSN
0024-9297
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