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A parameterization strategy for molecular models on the basis of force fieldsis proposed, which allows a rapid development of models for small molecules byusing results from quantum mechanical (QM) ab initio calculations andthermodynamic data. The geometry of the molecular models is specified accordingto the atom positions determined by QM energy minimization. The electrostaticinteractions are modeled by reducing the electron density distribution to pointdipoles and point quadrupoles located in the center of mass of the molecules.Dispersive and repulsive interactions are described by Lennard-Jones sites, forwhich the parameters are iteratively optimized to experimental vapor-liquidequilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, andenthalpy of vaporization of the considered substance. The proposed modelingstrategy was applied to a sample set of ten molecules from different substanceclasses. New molecular models are presented for iso-butane, cyclohexane,formaldehyde, dimethyl ether, sulfur dioxide, dimethyl sulfide, thiophene,hydrogen cyanide, acetonitrile, and nitromethane. Most of the models are ableto describe the experimental VLE data with deviations of a few percent.

A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data