A set of molecular models for carbon monoxide and halogenated hydrocarbons

被引:84
作者
Stoll, J [1 ]
Vrabec, J [1 ]
Hasse, H [1 ]
机构
[1] Univ Stuttgart, Inst Tech Thermodynam & Therm Verfahrenstech, D-70550 Stuttgart, Germany
关键词
D O I
10.1063/1.1623475
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
Molecular models are presented for carbon monoxide and 53 halogenated methane, ethane, and ethene derivatives, among which are important alternative refrigerants. The models are based on the two-center Lennard-Jones plus point dipole or plus point quadrupole pair potentials. The model parameters were adjusted to experimental vapor-liquid equilibria of the pure fluids using a highly efficient procedure. The application of these models to the calculation of vapor-liquid equilibria and homogeneous fluid state points by molecular simulation shows good to excellent agreement with experimental results. The present molecular models describe the vapor pressures in most cases significantly better than models available in the literature. Typical mean relative deviations between simulation results and experiments are 0.5% for the saturated liquid density, 4% for the vapor pressure, and 3% for the enthalpy of vaporization. Due to the compatibility of the presented models, the prediction of vapor-liquid equilibria of mixtures is straightforward. (C) 2003 American Institute of Physics.
引用
收藏
页码:11396 / 11407
页数:12
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