Vapour-liquid equilibria of stockmayer fluids
作者:
M.E. Van Leeuwen,
B. Smit,
E.M. Hendriks,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 78,
issue 2
页码: 271-283
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300100231
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Gibbs ensemble simulation data for Stockmayer fluids with μ*2= 3·0 and μ*2= 4·0 in the reduced temperature range of 0·77 (resp. 0·80)-0·98 and presented and compared with predictions based on the perturbation theories of Stell, G., Rasaiah, J. C., and Narang, H., 1972,Molec. Phys.,23,393; 1974,27,1393. The description of the reference fluid is improved by applying the modified Benedict-Webb-Rubin equation of state instead of the Verlet-Weis implementation of the Weeks-Chandler-Andersen perturbation scheme. Second virial coefficients predicted by perturbation theory to order μ4agree for Stock-mayer fluids with μ*2< 4 very well with exact values. Perturbation theory is capable of describing the low-density region of Stockmayer fluids with rather strong dipole moments. For these high values of the dipole moment, the Padé approximation of perturbation theory deviates significantly from the simulated coexistence curves in density and pressure. Compared with perturbation theory to order μ4, however, it is a far better approximation of the Stockmayer fluid coexistence curve. The behaviour of the Padé approximation in the critical region is not satisfactory.
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