APPLICATION OF THE QUASI-GAUSSIAN ENTROPY THEORY TO MOLECULAR-DYNAMICS SIMULATIONS OF LENNARD-JONES FLUIDS

The quasi-Gaussian entropy theory has been applied to reproduce the te mperature dependence of the internal energy, pressure and isochoric he at capacity of a molecular dynamics simulated Lennard-Jones (LJ) fluid at density rho=1 (reduced units). The results show that the gamma sta te level of the theory is an excellent approximation, able to predict the behavior of these properties over a large temperature range. This application of the theory to the simulated LJ fluid confirms previous results, obtained using experimental fluid data, and shows that the ga mma state level of the theory, in combination with molecular simulatio n techniques, can be used as a general model to obtain accurate and ph ysically consistent equations of state for fluid systems. (C) 1998 Ame rican Institute of Physics. [S0021-9606(98)50239-5].