IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-030-80602-6_36.html
   My bibliography  Save this book chapter

Molecular Modeling and Simulation: Model Development, Thermodynamic Properties, Scaling Behavior and Data Management

In: High Performance Computing in Science and Engineering '20

Author

Listed:
  • Matthias Heinen

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

  • René S. Chatwell

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

  • Simon Homes

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

  • Gabriela Guevara-Carrion

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

  • Robin Fingerhut

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

  • Maximilian Kohns

    (Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik)

  • Simon Stephan

    (Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik)

  • Martin T. Horsch

    (University of Central Lancashire, School of Psychology and Computer Science)

  • Jadran Vrabec

    (Technische Universität Berlin, Fachgebiet Thermodynamik und Thermische Verfahrenstechnik)

Abstract

We are outlining our most recent findings, covering: 1) A comparison of a micro- and macroscopic solution of a two-phase Riemann problem obtained from molecular dynamics simulations and finite volume schemes; 2) A novel equation of state for the bulk viscosity of liquid noble gases based on a multi-mode relaxation ansatz; 3) A detailed analysis of the evaporation process of simple fluids; 4) Diffusion coefficients of quaternary liquid mixtures obtained with the Green-Kubo formalism; 5) An analysis of the solid/fluid phase transition for the face centered cubic (fcc) lattice; 6) The relative permittivity of mixtures of water and acetone; 7) An assessment of the reliability and reproducibility of molecular simulation results; 8) Techniques for the data management in simulation workflows, including annotations of simulation outcomes with appropriate metadata standardized by an ontology.

Suggested Citation

  • Matthias Heinen & René S. Chatwell & Simon Homes & Gabriela Guevara-Carrion & Robin Fingerhut & Maximilian Kohns & Simon Stephan & Martin T. Horsch & Jadran Vrabec, 2021. "Molecular Modeling and Simulation: Model Development, Thermodynamic Properties, Scaling Behavior and Data Management," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '20, pages 541-559, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-80602-6_36
    DOI: 10.1007/978-3-030-80602-6_36
    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:978-3-030-80602-6_36. 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.