Abstract
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.
The influence of the intramolecular degrees of freedom is investigated for ammonia. The strong variation of the molecular geometry between the liquid and vapor state leads to a significant variation of the vapor pressure and saturated liquid density.
The execution performance of the molecular simulation code ms2 is compared regarding different computing architectures and compilers for a typical application.
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Eckelsbach, S. et al. (2012). Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering '11. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23869-7_41
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DOI: https://doi.org/10.1007/978-3-642-23869-7_41
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