Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?

被引：109

作者：

Chen, Ting ^{[1
]}

Smit, Berend

Bell, Alexis T.

机构：

[1] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 24期

关键词：

fluctuations; molecular dynamics method; viscosity; MOLECULAR-DYNAMICS SIMULATIONS; SHEAR VISCOSITY; IONIC LIQUID; STATE; MODEL; PERTURBATION; TEMPERATURE; FLUIDS;

D O I：

10.1063/1.3274802

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：

A study was conducted to investigate the potential of pressure fluctuation-based equilibrium methods in comparison with nonequilibrium methods for calculating viscosities. It was demonstrated that slightly different way of analyzing the data allowed use equilibrium molecular dynamics methods to compute viscosities with comparable accuracy and reliability of the nonequilibrium techniques. It was also demonstrated that the shear viscosity can be computed using the Green-Kubo (GK) formula. It was demonstrated that convergence issues associated with these methods were addressed with statistics and by a careful selection of the integration times.

引用

页数：2

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