Time-Correlation Functions, Memory Functions, and Molecular Dynamics

Abstract

The memory functions for the velocity, angular-momentum, and dipolar autocorrelation functions from a series of molecular-dynamics studies of liquid carbon monoxide are examined. The velocity and angular-momentum memory functions decay initially almost to zero in a Gaussian fashion. However, their long-time behavior has a much slower time dependence. The dipolar memory function from a simulation using a strong noncentral potential is approximately this system's angular-momentum autocorrelation function. Approximate velocity and angular-momentum correlation functions are generated from approximate memory functions and the results are compared to experiment. Gaussian memories based on the second and fourth moments of the corresponding autocorrelation functions give the best agreement with experiment. However, none of the approximate memories examined adequately represents the long-time behavior of the experimental memories. The static atomic radial distribution functions are given and are shown to depend upon the strength of the orientational parts of the pair potential used in the dynamics calculations. The non-Gaussian characteristics of the Van Hove self-correlation functions are examined and shown to depend on the potential and number of particles used in the dynamics calculations. The intermediate scattering function and its memory are also examined.