A set of molecular models for symmetric quadrupolar fluids
A set of molecular models for symmetric quadrupolar fluids
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DOI：
10.1021/jp012542o
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发表时间：
2001-12-06
影响因子：
3.3
通讯作者：
Hasse, H
中科院分区：
文献类型：
--
作者：
Vrabec, J;Stoll, J;Hasse, H
介绍了25种不同纯流体的分子模型：氖、氩、氪、氙、甲烷、氧、氮、氟、氯、溴、碘、二氧化碳、二硫化碳、乙烷、乙烯、乙炔、全氟乙烷、全氟乙烯、全氯乙烯、丙二烯、丙炔、六氟化硫、四氟甲烷、四氯化碳和丙烯。这些模型是基于双中心Lennard-Jones加点四极对势（2CLJQ）。模型参数进行了调整，以实验的纯流体的汽液平衡，使用一个高效的程序。将这些模型应用于汽液平衡和均相流态点的分子模拟计算，结果与实验结果吻合较好。模型参数的数值与分子的几何数据和实验四极矩有合理的相关性。由于所提出的模型的兼容性，预测混合物的汽液平衡的应用是直接的。
Molecular models for 25 different pure fluids are presented: neon, argon, krypton, xenon, methane, oxygen, nitrogen, fluorine, chlorine, bromine, iodine, carbon dioxide, carbon disulfide, ethane, ethene, ethyne, perfluoroethane, perfluoroethene, perchloroethene, propadiene, propyne, sulfurhexafluoride, tetrafluoromethane, tetrachloromethane, and propylene. The models are based on the two-center Lennard-Jones plus pointquadrupole pair potential (2CLJQ). 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 agreement with experimental results. Numbers for model parameters correlate reasonably with geometric data of the molecules and experimental quadrupole moments. Due to the compatibility of the presented models, applications to the prediction of vapor-liquid equilibria of mixtures are straightforward.