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

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

doi:10.1063/1.469211

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

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

Chemistry (Twin Cities)

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98 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 language	English (US)
Pages (from-to)	3376-3380
Number of pages	5
Journal	The Journal of chemical physics
Volume	102
Issue number	8
DOIs	https://doi.org/10.1063/1.469211
State	Published - 1995

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10.1063/1.469211

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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 Nos{\'e}-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.",

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AU - Siepmann, J. Ilja

AU - Klein, Michael L.

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N2 - 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.

AB - 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.

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

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