Computer simulation of anisotropic molecular fluids

We have extended the molecular dynamics method to permit the simulation of systems containing cylindrically symmetric molecules with arbitrary eccentricity. This extension is accomplished by means of a potential energy function which models the primary interaction effects of molecular anisotropy, and which is mathematically convenient for computer use. The method is then applied to two problems, one involving the stability of the nematic liquid crystal phase, and the other illustrating the effect of cooperative reorientation on spectral line shapes.

[1]  Bruce J. Berne,et al.  Intermolecular potential models for anisotropic molecules, with applications to N2, CO2, and benzene , 1976 .

[2]  R. Gordon,et al.  Correlation Functions for Molecular Motion , 1968 .

[3]  F. Stillinger,et al.  Molecular Dynamics Study of Liquid Water , 1971 .

[4]  P. Schofield,et al.  Computer simulation studies of the liquid state , 1973 .

[5]  H. C. Andersen,et al.  Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids , 1971 .

[6]  Jacques Vieillard‐Baron,et al.  Phase Transitions of the Classical Hard‐Ellipse System , 1972 .

[7]  Bruce J. Berne,et al.  Topics in Time-Dependent Statistical Mechanics , 1971 .

[8]  T. Kihara.  Virial Coefficients and Models of Molecules in Gases , 1953 .

[9]  T. Keyes,et al.  Depolarized Light Scattering: Theory of the Sharp and Broad Rayleigh Lines , 1972 .

[10]  C. Yun,et al.  Anisotropic Mass Diffusion in Liquid Crystals , 1970 .

[11]  T. Gierke,et al.  Depolarized Rayleigh scattering in liquids: The density and temperature dependence of the orientational pair correlations in liquids composed of anisometric molecules , 1974 .

[12]  B. Berne,et al.  Role of attractive forces in self‐diffusion in dense Lennard‐Jones fluids , 1973 .

[13]  J. Corner,et al.  The second virial coefficient of a gas of non-spherical molecules , 1948, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[14]  B. Berne,et al.  Methods for experimentally determining the angular velocity relaxation in liquids , 1973 .

[15]  J. I. Brauman,et al.  Generalized hydrodynamics and the depolarized Rayleigh doublet in anisaldehyde , 1973 .

[16]  J. Barojas,et al.  Simulation of Diatomic Homonuclear Liquids , 1973 .

[17]  Bruce J. Berne,et al.  Gaussian Model Potentials for Molecular Interactions , 1972 .

[18]  Jacques Vieillard-Baron,et al.  The equation of state of a system of hard spherocylinders , 1974 .

[19]  B. Berne,et al.  Dynamic Light Scattering: With Applications to Chemistry, Biology, and Physics , 1976 .

[20]  I. Chistyakov.  Reviews of Topical Problems: Liquid Crystals , 1967 .

[21]  B. Alder,et al.  Phase Transition in Elastic Disks , 1962 .