MD Simulation of CO₂-CH₄ Mixed Hydrate on Crystal Structure and Stability

Abstract:

MD simulations are carried out on the sI CO2-CH4 mixed hydrates in the constant-NVT and constant-NPT ensembles for the two cases of CO2 occupancy. One is 75% called normal, the other is 87.5%. The simulations results show that the hydrate structure can be maintained both for the two hydrates over the temperature range of 0K to 300K. However, the equilibrium pressure, the potential energy and the MSDs of the atoms in H2O for the higher CO2 ratio hydrates is larger than that of the normal CO2 ratio hydrates, indicating that the normal mixed hydrates is more stable than the higher CO2 occupancy mixed hydrate. These results are consistent with the present experimental results.

• Periodical: Advanced Materials Research (Volumes 181-182)
• Pages: 310-315
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.181-182.310
• Online since: January 2011
• Authors: Ying Xia Qi, Hua Zhang
• Keywords: CO₂-CH₄ Mixed Hydrates, Molecular Dynamic Simulation, Stability

References

[1] E.D. Sloan Jr.: Clathrate Hydrates of Natural Gases, 2nd ed., Marcel Dekker, (New York, 1998).

DOI: 10.1021/ef000056e

[2] S.P. Kang, M. -K. Chun, H. Lee: Fluid Phase Equilibr. Vol. 147 (1998), p.229.

[3] R. Anderson, M. Liamedo, B. Tohidi, W. Burgass: J. Phys. Chem. B Vol. 107 (2003), p.3507.

[4] K. Ohgaki, H. Sangawa, T. Matsubara, S. Nakano: J. Chem. Eng. Jpn. Vol. 29 (1996), p.478.

[5] E.M. Yezdimer, P.T. Cummings, A.A. Chialvo: J. Phys. Chem. A Vol. 106 (2002), p.7982.

[6] S. Hirohama, Y. Shimoyama, A. Wakabayashi, S. Tatsuta, N. Nishida: J. Chem. Eng. Jpn. Vol. 29 (1996), p.1014.

[7] T. Komai, T. Kawamura, S. Kang, K. Nagashima, Y. Yamamoto, J. Phys.: Condens. Matter Vol. 14 (2002), p.11395.

[8] H. Lee, Y. Seo, Y. -T. Seo, I.L. Moudrakovski, J.A. Ripmeester: Angew. Chem. -Int. Edit., Vol. 42 (2003), p.5048.

[9] M. Ota, K. Morohashi, Y. Abe, M. Watanabe, R.L. Smith, Jr., H. Inomata: Energ. Convers. Management Vol. 46(11-12) (2004), p.1680.

[10] Adisasmito S, Frank RJ, Sloan ED: J. Chem. Eng. Data Vol. 36 (1991), p.68.

[11] Seo Y T, Lee H: J Chem Eng Data, Vol. 46 (2001), p.381.

[12] Ross Anderson, Maria Llamedo, Bahman Tohidi, and Rod W. Burgass: J. Phys. Chem. B Vol. 107 (2003), p.3507.

[13] Assane Thiam, Amina Bouchemoua, Fabien Chauvy, Jean-Michel Herri, Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, (2008).

[14] Laura J. Rovetto, Steven F. Dec, Carolyn A. Koh, E. Dendy Sloan Jr., Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, (2008).

[15] Chun-Yu Geng, Hao Wen and Han Zhou: J. Phys. Chem. A, Vol. 113(18) (2009), p.5463.

[16] Jorgensen, W.L., et al: J. Chem. Phys., Vol. 79(2) (1983), p.926.

[17] W. L. Jorgensen, D. S. Maxwell and J. Tirado-Rives: J. Am. Chem. Soc., Vol. 118 (1996), p.11225.

[18] Software Materials Explorer 5. 0, 2009, Fujitsu Co.

[19] Yousuf M, et al: Applied Phys A, Vol. 78(6) (2004), p.925.

[20] Masaki Ota, Takeomi Saito, Tsutomu Aida, Masaru Watanabe, Yoshiyuki Sato, Richard L.: AIChE Journal, Vol. 53(10) (2007), p.2715.

[21] Judith M. Schicks, Manja Luzi, Erik Spangenberg, Rudolf Naumann, Jörg Erzinger. Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008), Vancouver, British Columbia, CANADA, July 6-10, (2008).