Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation
Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation
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经典分子动力学系综中的统计热力学。
DOI：
10.1063/1.466447
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发表时间：
1994
影响因子：
4.4
通讯作者：
R. Lustig
中科院分区：
文献类型：
--
作者：
R. Lustig
将经典分子动力学系综的统计热力学方法应用于计算机模拟。给出了两两相加分子间势的一般形式[J. Chem. Phys. 100，3048（1994）]。具体使用多中心n/m-Mie相互作用。任意热力学函数的截止修正。
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.