Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism

Guoai Pan, Clare McCabe*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

Nonequilibrium molecular dynamics (NEMD) simulations were performed and the transient time correlation function (TTCF) method applied to calculate the shear viscosity of n -decane. Using the TTCF method we were able to calculate the viscosity at shear rate orders of magnitude lower than is possible by direct NEMD simulation alone. For the first time for a molecular fluid, we were able to simulate shear rates accessible by experimental measurements, which are typically performed at shear rates well below those accessible by NEMD simulation. The TTCF method allows us to close the gap between the lowest shear rates accessible by MD simulation and the highest shear rates possible in experimental studies. Additionally a multiple time step method for Gaussian thermostatted SLLOD equations of motion was developed following earlier work [G. A. Pan, J. Chem. Phys. 122, 4114 (2005)] for atomic fluids.

Original languageEnglish
Article number194527
JournalJournal of Chemical Physics
Volume125
Issue number19
DOIs
Publication statusPublished - 21 Nov 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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