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
  • Jadran Vrabec

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 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Stefan Eckelsbach
    • 1
  • Martin Bernreuther
    • 2
  • Cemal Engin
    • 3
  • Gabriela Guevara-Carrion
    • 3
  • Yow-Lin Huang
    • 1
  • Thorsten Merker
    • 3
  • Hans Hasse
    • 3
  • Jadran Vrabec
    • 1
  1. 1.Lehrstuhl für Thermodynamik und Energietechnik (ThEt)Universität PaderbornPaderbornGermany
  2. 2.High Performance Computing Center Stuttgart (HLRS)Department Parallel Computing – Training & Application ServicesStuttgartGermany
  3. 3.Lehrstuhl für Thermodynamik (LTD)Technische Universität KaiserslauternKaiserslauternGermany

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