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 and Jadran Vrabec ()
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Stefan Eckelsbach: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Martin Bernreuther: Department Parallel Computing – Training & Application Services, High Performance Computing Center Stuttgart (HLRS)
Cemal Engin: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD)
Gabriela Guevara-Carrion: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD)
Yow-Lin Huang: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Thorsten Merker: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD)
Hans Hasse: Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD)
Jadran Vrabec: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)

A chapter in High Performance Computing in Science and Engineering '11, 2012, pp 567-579 from Springer

Abstract: 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.

Keywords: Molecular Model; Point Charge; Hydrogen Chloride; Point Dipole; Rigid Model (search for similar items in EconPapers)
Date: 2012
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DOI: 10.1007/978-3-642-23869-7_41

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