A new simulation method for the determination of the vapour-liquid equilibria in the grand canonical ensemble

被引：17

作者：

Boda, D

Liszi, J

Szalai, I

机构：

[1] Department of Physical Chemistry, University of Veszprém, 8201 Veszprém

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 256卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(96)00423-X

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：

A new simulation method is introduced for the determination of the vapour-liquid phase separation of pure fluids in the grand canonical ensemble. It is based on the third-order Taylor series of the pressure with respect to the reciprocal temperature term (beta = 1/kT) and the configurational chemical potential. The coefficients of the series can be obtained via fluctuation formulae by performing grand canonical Monte Carlo simulations at suitably prescribed vapour- and liquid-phase raw points, The method was tested on the Lennard-Jones fluid. Though there is some inefficiency in the calculation of the pressure on the liquid side, the algorithm enables the derivation of the equilibrium data with satisfactory accuracy.

引用

页码：474 / 482

页数：9

共 29 条

[1] CALCULATING LOW-TEMPERATURE VAPOR LINE BY MONTE-CARLO [J].