Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm

Christopher J. Mundy, Ilja Siepmann, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

85 Scopus citations

Abstract

The shear viscosity of a fully-flexible model for n-decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple-time step approach is used in conjunction with Nosé-Hoover chain dynamics to generate data in the canonical (NVT) ensemble. For comparison the shear viscosity is also computed in the standard microcanonical NVE ensemble. A model that accurately reproduces the experimental vapor-liquid coexistence curve is shown to yield excellent results for the shear viscosity at the state point under study.

Original languageEnglish (US)
Pages (from-to)3376-3380
Number of pages5
JournalThe Journal of Chemical Physics
Volume102
Issue number8
DOIs
StatePublished - Jan 1 1995

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