On the calculation by molecular dynamics of the shear viscosity of a simple fluid

An account is given of a steady-state molecular dynamics method for the calculation of the shear viscosity of a dense fluid. The method is applied to the case of a system described by a Lennard-Jones potential with parameters appropriate to argon. Satisfactory agreement with experimental data is found over a range of temperature and density for which the viscosity varies by a factor of approximately 8. The results are interpreted in terms of a modified hard-sphere model and it is shown that the Lennard-Jones fluid obeys a Stokes-type relation in which the effective molecular diameter is close to that deduced from equilibrium structural properties.

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

[2]  T. G. Cowling,et al.  The mathematical theory of non-uniform gases , 1939 .

[3]  L. Verlet,et al.  Computer "Experiments" on Classical Fluids. IV. Transport Properties and Time-Correlation Functions of the Lennard-Jones Liquid near Its Triple Point , 1973 .

[4]  R. Zwanzig,et al.  Generalized Hydrodynamics and Analysis of Current Correlation Functions , 1971 .

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

[6]  L. Verlet,et al.  Computer "Experiments" on Classical Fluids. III. Time-Dependent Self-Correlation Functions , 1970 .

[7]  K. E. Starling,et al.  Equation of State for Nonattracting Rigid Spheres , 1969 .

[8]  W. Herreman,et al.  Shear viscosity of liquid argon , 1967 .

[9]  A. Narten,et al.  Structure and Motion in Liquid BeF2, LiBeF3, and LiF from Molecular Dynamics Calculations , 1972 .

[10]  B. Alder,et al.  Velocity Autocorrelations for Hard Spheres , 1967 .

[11]  L. Verlet.  Computer "Experiments" on Classical Fluids. II. Equilibrium Correlation Functions , 1968 .

[12]  I. R. Mcdonald,et al.  The study of simple liquids by computer simulation , 1970 .

[13]  A. Michels,et al.  Isotherms of argon between 0°c and 150°c and pressures up to 2900 atmospheres , 1949 .

[14]  J. Lunsford,et al.  Volume Viscosity in Liquid Argon at High Pressures , 1966 .

[15]  W. Streett,et al.  Calculation on a Corresponding States Basis of the Volume Change on Mixing Simple Liquids , 1967 .

[16]  W. Meggers,et al.  Argon, Helium and the Rare Gases , 1962 .