THE LENNARD-JONES EQUATION OF STATE REVISITED

被引:1287
作者
JOHNSON, JK
ZOLLWEG, JA
GUBBINS, KE
机构
[1] School of Chemical Engineering, Cornell University, Ithaca, NY
基金
美国国家科学基金会;
关键词
D O I
10.1080/00268979300100411
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
We review the existing simulation data and equations of state for the Lennard-Jones (LJ) fluid, and present new simulation results for both the cut and shifted and the full LJ potential. New parameters for the modified Benedict-Webb-Rubin (MBWR) equation of state used by Nicolas, Gubbins, Streett and Tildesley arc presented. In contrast to previous equations, the new equation is accurate for calculations of vapour-liquid equilibria. The equation also accurately correlates pressures and internal energies from the triple point to about 4.5 times the critical temperature over the entire fluid range. An equation of state for the cut and shifted LJ fluid is presented and compared with the simulation data of this work, and previously published Gibbs ensemble data. The MBWR equation of state can be extended to mixtures via the van der Waals one-fluid theory mixing rules. Calculations for binary fluid mixtures are found to be accurate when compared with Gibbs ensemble simulations.
引用
收藏
页码:591 / 618
页数:28
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