IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-030-13325-2_29.html
   My bibliography  Save this book chapter

Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures

In: High Performance Computing in Science and Engineering ' 18

Author

Listed:
  • Tatjana Janzen

    (Technical University Berlin, Thermodynamics and Process Engineering)

  • Robin Fingerhut

    (Technical University Berlin, Thermodynamics and Process Engineering)

  • Matthias Heinen

    (Technical University Berlin, Thermodynamics and Process Engineering)

  • Andreas Köster

    (University of Paderborn, Thermodynamics and Energy Technology)

  • Y. Mauricio Muñoz-Muñoz

    (University of Paderborn, Thermodynamics and Energy Technology)

  • Jadran Vrabec

    (Technical University Berlin, Thermodynamics and Process Engineering)

Abstract

To gain physical insight into the behavior of fluids on a microscopic level as well as to broaden the data base for thermophysical properties especially for mixtures, molecular modeling and simulation is utilized in this work. Various methods and applications are discussed, including a procedure for the development of new force field models. The evaporation of liquid nitrogen into a supercritical hydrogen atmosphere is presented as an example for large scale molecular dynamics simulation. System-size dependence and scaling behavior are discussed in the context of Kirkwood-Buff integration. Further, results for thermophysical mixture properties are presented, i.e. the Henry’s law constant of aqueous systems and diffusion coefficients of a ternary mixture.

Suggested Citation

  • Tatjana Janzen & Robin Fingerhut & Matthias Heinen & Andreas Köster & Y. Mauricio Muñoz-Muñoz & Jadran Vrabec, 2019. "Molecular Modeling and Simulation: Force Field Development, Evaporation Processes and Thermophysical Properties of Mixtures," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ' 18, pages 457-474, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-13325-2_29
    DOI: 10.1007/978-3-030-13325-2_29
    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

    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:978-3-030-13325-2_29. 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.