On the occupancy of carbon dioxide clathrate hydrates: Grandcanonical Monte Carlo simulations

Masato Matsuo, Yoshio Takii, Masakazu Matsumoto, Hideki Tanaka

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)

    Abstract

    Grandcanonical Monte Carlo simulations are performed in order to examine the cage occupancies of carbon dioxide clathrate hydrate in both the larger and the smaller cages, the latter of which has been controversial issue and is related significantly with its phase behavior. It is found that occupancy of CO2 in the smaller cage of clathrate structure I is negligible at a pressure of CO2 below 1 MPa while that in the larger cage increases gradually with increasing the pressure of CO2 in equilibrium with the clathrate hydrate. It is suggested by the present simulations that CO 2 clathrate hydrate exhibits a different character in occupancy from ethane, which is a little larger than CO2 and cannot enter into the smaller cage.

    Original languageEnglish
    Article numberSA027
    Journaljournal of the physical society of japan
    Volume81
    Issue numberSUPPL. A
    DOIs
    Publication statusPublished - Sep 2012

    Keywords

    • Carbon dioxide
    • Clathrate hydrates
    • Phase behaviors
    • Thermodynamic stability

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Fingerprint

    Dive into the research topics of 'On the occupancy of carbon dioxide clathrate hydrates: Grandcanonical Monte Carlo simulations'. Together they form a unique fingerprint.

    Cite this