IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-642-04665-0_33.html
   My bibliography  Save this book chapter

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

In: High Performance Computing in Science and Engineering '09

Author

Listed:
  • Martin Horsch
  • Martina Heitzig
  • Thorsten Merker
  • Thorsten Schnabel
  • Yow-Lin Huang
  • Hans Hasse
  • Jadran Vrabec

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

Abstract

A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. A broad study on fluid mixtures [1] recently showed that among the variety of combination rules that were proposed in the past, none is clearly superior. In many cases, all are suboptimal when accurate predictions of properties like the mixture vapor pressure are needed. The well known Lorentz-Berthelot rule performs quite well and can be used as a starting point. If more accurate results are required, it is often advisable to adjust the dispersive interaction energy parameter which leads to very favorable results [1,2,3,4,5].

Suggested Citation

  • Martin Horsch & Martina Heitzig & Thorsten Merker & Thorsten Schnabel & Yow-Lin Huang & Hans Hasse & Jadran Vrabec, 2010. "Molecular Modeling of Hydrogen Bonding Fluids: Vapor-Liquid Coexistence and Interfacial Properties," Springer Books, in: Wolfgang E. Nagel & Dietmar B. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '09, pages 471-483, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-04665-0_33
    DOI: 10.1007/978-3-642-04665-0_33
    as

    Download full text from publisher

    To our knowledge, this item is not available for download. To find whether it is available, there are three options:
    1. Check below whether another version of this item is available online.
    2. Check on the provider's web page whether it is in fact available.
    3. Perform a
    for a similarly titled item that would be available.

    More about this item

    Keywords

    ;
    ;
    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:sprchp:978-3-642-04665-0_33. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.