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 language | English |
---|---|
Article number | SA027 |
Journal | journal of the physical society of japan |
Volume | 81 |
Issue number | SUPPL. A |
DOIs | |
Publication status | Published - Sep 2012 |
Keywords
- Carbon dioxide
- Clathrate hydrates
- Phase behaviors
- Thermodynamic stability
ASJC Scopus subject areas
- Physics and Astronomy(all)