Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

@inproceedings{Huang2011VaporliquidEO,
  title={Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation},
  author={Yow-Lin Huang and Manfred Heilig and Hans Hasse and Jadran Vrabec},
  year={2011}
}
Vapor–liquid equilibria (VLE) of nine binary mixtures containing hydrogen chloride or phosgene in the solvents benzene, chlorobenzene, ortho-dichlorobenzene, and toluene as well as the mixture hydrogen chloride + phosgene are predicted by molecular modeling and simulation. The underlying force fields for the pure substances are developed on the basis of quantum chemical information on molecular geometry and electrostatics. These are individually optimized to experimental pure fluid data on the… CONTINUE READING