SENSITIVITY ANALYSIS OF SOME THERMODYNAMIC PROPERTIES OF 2-CENTERS LENNARD-JONES LIQUIDS

被引：5
|
作者：
KRISTOF, T
LISZI, J
机构：
[1] Department of Physical Chemistry, University of Veszprém, H-8201 Veszprém
来源：
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1995年 / 190卷
关键词：
LENNARD-JONES FLUID; PARAMETRIC SENSITIVITY; MONTE CARLO SIMULATION; STATISTICAL ENSEMBLES;
D O I：
10.1524/zpch.1995.190.Part_2.289
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：
Sensitivity analysis of various thermodynamic properties of two different 2-centres Lennard-Jones model liquids was performed. The partial derivatives of the internal energies, average virial pressures and chemical potentials with respect to the intermolecular potential parameters were determined by Monte Carlo simulations in the canonical, and in the isothermal-isobaric ensembles using analytical formulas. The results emphasize the dissimilarity of the two different simulation methods applied.
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页码：289 / 297
页数：9
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