STATISTICAL THERMODYNAMICS IN THE CLASSICAL MOLECULAR-DYNAMICS ENSEMBLE .2. APPLICATION TO COMPUTER-SIMULATION

被引：41

作者：

LUSTIG, R

机构：

[1] Institut für Physikalische Chemie, Rheinisch-Westfälische Technische Hochschule Aachen

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 04期

关键词：

D O I：

10.1063/1.466447

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The statistical thermodynamics of the classical molecular dynamics ensemble is applied to computer simulation. The general formalism [J. Chem. Phys. 100, 3048 (1994)] is worked out for pairwise additive intermolecular potentials. Specific use is made of the multicenter n/m-Mie interaction. Cutoff corrections for arbitrary thermodynamic functions are devised.

引用

页码：3060 / 3067

页数：8

共 23 条

[1]

ABRAMOWITZ A, 1970, HDB MATH FUNCTIONS, pCH24

[2]

Allen M.P., 1987, COMPUTER SIMULATION

[3]

[Anonymous], 1992, MOL DYNAMICS SIMULAT

[4]

[Anonymous], 1984, THEORY MOL FLUIDS