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Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids

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High Performance Computing in Science and Engineering '11

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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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Author information

Authors and Affiliations

  1. Lehrstuhl für Thermodynamik und Energietechnik (ThEt), Universität Paderborn, Warburger Str. 100, 33098, Paderborn, Germany

    Stefan Eckelsbach, Yow-Lin Huang & Jadran Vrabec

  2. High Performance Computing Center Stuttgart (HLRS), Department Parallel Computing – Training & Application Services, Nobelstr. 19, 70569, Stuttgart, Germany

    Martin Bernreuther

  3. Lehrstuhl für Thermodynamik (LTD), Technische Universität Kaiserslautern, Erwin-Schrödinger-Str. 44, 67663, Kaiserslautern, Germany

    Cemal Engin, Gabriela Guevara-Carrion, Thorsten Merker & Hans Hasse

Authors
  1. Stefan Eckelsbach
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  2. Martin Bernreuther
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  3. Cemal Engin
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  4. Gabriela Guevara-Carrion
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  5. Yow-Lin Huang
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  6. Thorsten Merker
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  7. Hans Hasse
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  8. Jadran Vrabec
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Corresponding author

Correspondence to Jadran Vrabec .

Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste und, Hochleistungsrechnen (ZIH), TU Dresden, Helmholtzstr. 10, Dresden, 01069, Germany

    Wolfgang E. Nagel

  2. , Abt. Angewandte Mathematik, Universität Freiburg, Hermann-Herder-Str. 10, Freiburg, 79104, Germany

    Dietmar B. Kröner

  3. , Höchstleistungsrechenzentrum, Universität Stuttgart, Nobelstraße 19, Stuttgart, 70569, Germany

    Michael M. Resch

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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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