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Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence

In: High Performance Computing in Science and Engineering '10

Author

Listed:
  • Jadran Vrabec

    (Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt))

  • Gabriela Guevara-Carrion

    (Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD))

  • Thorsten Merker

    (Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD))

  • Hans Hasse

    (Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik (LTD))

Abstract

Predictions of the transport properties self-diffusion coefficient and shear viscosity are presented for a recently developed molecular ammonia model. These data show mean unsigned deviations to the experiment over a temperature range from 200 to 500 K of 8 % for the self-diffusion coefficient and 12% for the shear viscosity. Furthermore, the vapor-liquid equilibria of the ternary system carbon dioxide + cyclohexanol + cyclohexane and its binary subsystems are investigated. The modified Lorentz-Berthelot combination rule with one state-independent binary interaction parameter was used for the pairwise unlike dispersive interactions. Per binary subsystem, the parameter was adjusted to a single experimental vapor pressure. The binary subsystems are in good agreement with experimental data throughout the entire composition range. For the ternary system, the vapor pressure is underpredicted by about 12 %.

Suggested Citation

  • Jadran Vrabec & Gabriela Guevara-Carrion & Thorsten Merker & Hans Hasse, 2011. "Molecular Modeling of Hydrogen Bonding Fluids: Transport Properties and Vapor-Liquid Coexistence," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '10, pages 543-551, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-15748-6_39
    DOI: 10.1007/978-3-642-15748-6_39
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