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Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation
Author(s) -
Huang YowLin,
Heilig Manfred,
Hasse Hans,
Vrabec Jadran
Publication year - 2011
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.12329
Subject(s) - chlorobenzene , phosgene , chemistry , toluene , hydrogen chloride , benzene , thermodynamics , vapor pressure , dichlorobenzene , enthalpy , organic chemistry , analytical chemistry (journal) , physics , catalysis
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 vapor pressure and saturated liquid density, where the deviations are typically less than 5 and 0.5 %, respectively. The unlike dispersive interaction is optimized for seven of the nine studied binaries. Previously unpublished experimental binary VLE data, measured by BASF in the vicinity of ambient temperature, are predominantly used for these fits. VLE data, including dew point composition, saturated densities and enthalpy of vaporization, are predicted for a wide range of temperatures and compositions. © 2010 American Institute of Chemical Engineers AIChE J, 2011