On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules

Takato Nakayama, Masakazu Matsumoto, Hideki Tanaka

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    1 Citation (Scopus)

    Abstract

    Cage occupancies of hydrogen molecules in a clathrate hydrate have been examined by means of semi-grand canonical Monte Carlo simulations where hydrogen molecules enter into or leave from it in the presence of promoter species. This kind of simulation allows to evaluate the thermodynamic stability via the chemical potential of water at a given temperature and pressure. In order to make a better estimation of the chemical potential, we adopt a different standard state from the corresponding empty one. It is revealed that the present method is indeed effective to minimize errors associated with the numerical simulations.

    Original languageEnglish
    Title of host publicationSolar Chemical Energy Storage, SolChES 2012
    EditorsKatsushi Fujii, Masakazu Sugiyama, Shin Nakamura
    PublisherAmerican Institute of Physics Inc.
    Pages46-52
    Number of pages7
    ISBN (Electronic)9780735411968
    DOIs
    Publication statusPublished - 2013
    Event1st International Workshop on Solar Chemical Energy Storage, SolChES 2012 - Sendai, Japan
    Duration: Jul 23 2012Jul 28 2012

    Publication series

    NameAIP Conference Proceedings
    Volume1568
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Other

    Other1st International Workshop on Solar Chemical Energy Storage, SolChES 2012
    Country/TerritoryJapan
    CitySendai
    Period7/23/127/28/12

    Keywords

    • hydrogen clathrate hydrates
    • promoter molecule
    • statistical mechanics
    • thermodynamics

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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