Towards the atomistic simulation of phase coexistence in nonequilibrium systems

A. Baranyai, Peter T. Cummings

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

A theoretical approach is presented which represents the first attempt known to the authors to develop molecular dynamics algorithms capable of modeling phase coexistence between two nonequilibrium steady state phases confined in a closed (E,V,N) system. We deal exclusively with shearing liquids because of their importance in rheology. In the present paper, as in the equilibrium Gibbs ensemble Monte Carlo technique for systems at equilibrium, the coexisting phases have no physical contact but their dynamics are coupled in order to reach mechanical, thermal, and composition balance between bulk regions of the two phases. The thermal balance is maintained by requiring zero net heat flow across a hypothetical boundary. This can be achieved by starting from equilibrium and gradually increasing the strength of the external field (the shear rate) in a quasistatic process. For particle interchanges we invoke the Evans-Baranyai variational principle which is at the very least a good approximation for similar simulated steady state systems far from equilibrium. Results of several model calculations are presented. The limitations and the implications of the methods are discussed.

Original languageEnglish
Pages (from-to)2378-2390
Number of pages13
JournalThe Journal of Chemical Physics
Volume105
Issue number6
Publication statusPublished - Aug 8 1996

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Interchanges
Rheology
Shearing
Shear deformation
Molecular dynamics
simulation
Heat transfer
Liquids
variational principles
Chemical analysis
shearing
rheology
heat transmission
molecular dynamics
shear
Hot Temperature
liquids
approximation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Towards the atomistic simulation of phase coexistence in nonequilibrium systems. / Baranyai, A.; Cummings, Peter T.

In: The Journal of Chemical Physics, Vol. 105, No. 6, 08.08.1996, p. 2378-2390.

Research output: Contribution to journalArticle

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