Transient time correlation function calculation of the viscosity of a molecular fluid at low shear rates: A comparison of stress tensors

Oleg A. Mazyar, Guoai Pan, Clare McCabe

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Shear viscosity of n-decane was computed using the molecular stress transient time correlation function (TTCF) formalism for the wide range of shear rates from 1.7 1010 s-1 to 2.13 104 s-1. In earlier work calculations were presented for the shear viscosity of n-decane using the atomic stress formalism of the TTCF method (G. Pan and C. McCabe, J. Chem. Phys. 125(19), 4527 (2006)) in which we were able to close the gap between the lowest shear rates accessible by direct nonequilibrium molecular dynamics (NEMD) simulations and the highest shear rates possible in experimental studies. Here it is shown that the application of the molecular stress approach within the TTCF formalism, as an alternative to the atomic stress method, significantly reduces the number of NEMD trajectories necessary to obtain the shear viscosity.

Original languageEnglish
Pages (from-to)1423-1429
Number of pages7
JournalMolecular Physics
Volume107
Issue number14
DOIs
Publication statusPublished - 2009

Keywords

  • Alkanes
  • Nonequilibrium molecular dynamics simulation
  • Transient time correlation function
  • TTCF
  • Viscosity

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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