Shear viscosity of polar fluids: Molecular dynamics calculations of water

被引：70

作者：

Balasubramanian, S

Mundy, CJ

Klein, ML

机构：

[1] Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 24期

关键词：

D O I：

10.1063/1.472918

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 water at 303.15 K is calculated for the extended simple point charge (SPC/E) model of Berendsen et al. [J. Phys. Chem. 91, 6269 (1987)] using both equilibrium and nonequilibrium molecular dynamics (NEMD) methods. Reciprocal space sums to handle long-range electrostatic forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interactions. At the state point studied, the shear viscosity of SPC/E water is found to be 6.6+/-0.8x10(-4) Pa s, which is about 18% less than the experimental value. (C) 1996 American Institute of Physics.

引用

页码：11190 / 11195

页数：6