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 CO 2 in the smaller cage of clathrate structure I is negligible at a pressure of CO 2 below 1 MPa while that in the larger cage increases gradually with increasing the pressure of CO 2 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 CO 2 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 |
| Publication status | Published - Sep 2012 |
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Keywords
- Carbon dioxide
- Clathrate hydrates
- Phase behaviors
- Thermodynamic stability
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
On the occupancy of carbon dioxide clathrate hydrates : Grandcanonical Monte Carlo simulations. / Matsuo, Masato; Takii, Yoshio; Matsumoto, Masakazu; Tanaka, Hideki.
In: Journal of the Physical Society of Japan, Vol. 81, No. SUPPL. A, SA027, 09.2012.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - On the occupancy of carbon dioxide clathrate hydrates
T2 - Grandcanonical Monte Carlo simulations
AU - Matsuo, Masato
AU - Takii, Yoshio
AU - Matsumoto, Masakazu
AU - Tanaka, Hideki
PY - 2012/9
Y1 - 2012/9
N2 - 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 CO 2 in the smaller cage of clathrate structure I is negligible at a pressure of CO 2 below 1 MPa while that in the larger cage increases gradually with increasing the pressure of CO 2 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 CO 2 and cannot enter into the smaller cage.
AB - 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 CO 2 in the smaller cage of clathrate structure I is negligible at a pressure of CO 2 below 1 MPa while that in the larger cage increases gradually with increasing the pressure of CO 2 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 CO 2 and cannot enter into the smaller cage.
KW - Carbon dioxide
KW - Clathrate hydrates
KW - Phase behaviors
KW - Thermodynamic stability
UR - http://www.scopus.com/inward/record.url?scp=84866426634&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84866426634&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:84866426634
VL - 81
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - SUPPL. A
M1 - SA027
ER -