Use of the McQuarrie equation for the computation of shear viscosity via equilibrium molecular dynamics

Ariel A. Chialvo, Pablo G. Debenedetti

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

To date, the calculation of shear viscosity for soft-core fluids via equilibrium molecular dynamics has been done almost exclusively using the Green-Kubo formalism. The alternative mean-squared displacement approach has not been used, except for hard-sphere fluids, in which case the expression proposed by Helfand [Phys. Rev. 119, 1 (1960)] has invariably been selected. When written in the form given by McQuarrie [Statistical Mechanics (Harper & Row, New York, 1976), Chap. 21], however, the mean-squared displacement approach offers significant computational advantages over both its Green-Kubo and Helfand counterparts. In order to achieve comparable statistical significance, the number of experiments needed when using the Green-Kubo or Helfand formalisms is more than an order of magnitude higher than for the McQuarrie expression. For pairwise-additive systems with zero linear momentum, the McQuarrie method yields frame-independent shear viscosities. The hitherto unexplored McQuarrie implementation of the mean-squared displacement approach to shear-viscosity calculation thus appears superior to alternative methods currently in use.

Original languageEnglish (US)
Pages (from-to)4289-4295
Number of pages7
JournalPhysical Review A
Volume43
Issue number8
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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