The viscosity of SPC and SPC/E water at 277 and 300 K

Abstract The shear viscosity of the SPC and SPC/E water models at 277 and 300 K has been determined using equilibrium molecular dynamics. Good agreement with experiment was obtained for the SPC/E model at both temperatures. The viscosity of the SPC model was lower than the experimental value at both temperatures and displayed only a small temperature dependence. The effect of using a reaction field treatment for the long-range electrostatic interaction was also investigated and found to be negligible.

[1]  Evans,et al.  Relationship between McQuarrie and Helfand equations for the determination of shear viscosity from equilibrium molecular dynamics. , 1993, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[2]  R. Zwanzig.  On the relation between self-diffusion and viscosity of liquids , 1983 .

[3]  R. Zwanzig,et al.  Time-Correlation Functions and Transport Coefficients in Statistical Mechanics , 1965 .

[4]  Debenedetti,et al.  Use of the McQuarrie equation for the computation of shear viscosity via equilibrium molecular dynamics. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[5]  F. C. Andrews.  Time—Correlation—Function Expressions for Linear and Nonlinear Transport Coefficients , 1967 .

[6]  J. A. Barker,et al.  Monte Carlo studies of the dielectric properties of water-like models , 1973 .

[7]  M. P. Allen,et al.  SOME NOTES ON EINSTEIN RELATIONSHIPS , 1993 .

[8]  Kenneth T. Gillen,et al.  Self‐Diffusion in Liquid Water to −31°C , 1972 .

[9]  R. Zwanzig,et al.  Modifications of the Stokes-Einstein formula , 1985 .

[10]  T. Straatsma,et al.  THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .

[11]  B. Alder,et al.  Studies in Molecular Dynamics. VIII. The Transport Coefficients for a Hard-Sphere Fluid , 1970 .

[12]  D. M. Gass.  Fluctuation Form of Transport Theory , 1969 .

[13]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[14]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .