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

Masato Matsuo, Yoshio Takii, Masakazu Matsumoto, Hideki Tanaka

Research output: Contribution to journalArticle

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)

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