Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids.

Stefan Eckelsbach,Martin Bernreuther,Cemal Engin,Gabriela Guevara-Carrion,Yow-Lin Huang,Thorsten Merker,Hans Hasse,Jadran Vrabec

High Performance Computing in Science and Engineering（2012）

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摘要

Six new rigid models for Hydrogen chloride, Phosgene, Toluene, Benzene, Chlorobenzene and Ortho-Dichlorobenzene, that are based on quantum chemical calculations, are presented. Only the parameters of the dispersive and repulsive interactions are fitted to macroscopic thermodynamic properties to achieve an optimal agreement with experimental vapor-liquid equilibrium data.

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关键词

Molecular Model, Point Charge, Hydrogen Chloride, Point Dipole, Rigid Model

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