CALCULATION OF THE SHEAR VISCOSITY OF DECANE USING A REVERSIBLE MULTIPLE TIME-STEP ALGORITHM

被引：95

作者：

MUNDY, CJ

SIEPMANN, JI

KLEIN, ML

机构：

[1] Department of Chemistry, University of Pennsylvania, Philadelphia

[2] Department of Chemistry, University of Minnesota, Minneapolis

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 08期

关键词：

D O I：

10.1063/1.469211

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. © 1995 American Institute of Physics.

引用

页码：3376 / 3380

页数：5

共 24 条

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