Can the dodecahedral water cluster naturally form in methane aqueous solutions? A molecular dynamics study on the hydrate nucleation mechanisms

Journal of Chemical Physics

Volumn 128, Issue 19, 2008, Pages

  Guo, Guang Jun ^a   Zhang, Yi Gang ^a   Li, Meng ^a   Wu, Chang Hua ^a  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; HYDROPHOBICITY; METHANE; MOLECULAR DYNAMICS; NUCLEATION; SOLUTIONS;

CAGE-MAKER NUMBERS; DISSOLVED METHANE; DODECAHEDRAL WATER CLUSTER (DWC); METHANE HYDRATE;

WATER ANALYSIS;

EID: 44349160017     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2919558     Document Type: Article

References (58)

1. C. A. Koh and E. D. Sloan, AIChE J. 53, 1636 (2007).
2. E. D. Sloan, Nature (London) 426, 353 (2003).
3. C. A. Koh, Chem. Soc. Rev. 31, 157 (2002).
4. B. A. Buffett, Annu. Rev. Earth Planet Sci. 28, 477 (2000).
5. K. A. Kvenvolden, Proc. Natl. Acad. Sci. U.S.A. 96, 3420 (1999).
6. E. D. Sloan and C. A. Koh, Clathrate Hydrates of Natural Gases, 3rd ed. (CRC, Boca Raton, 2007).
7. F. F. Abraham, Homogeneous Nucleation Theory (Academic, New York, 1974).
8. P. G. Debenedetti, Metastable Liquids (Princeton University Press, Princeton, 1996).
9. R. Radhakrishnan and B. L. Trout, J. Chem. Phys. 117, 1786 (2002).
10. P. Englezos, N. Kalogerakis, P. D. Dholabhai, and P. R. Bishnoi, Chem. Eng. Sci. 42, 2647 (1987).
11. L. A. Báez and P. Clancy, Ann. N.Y. Acad. Sci. 715, 177 (1994).
12. R. E. Westacott and P. M. Rodger, J. Chem. Soc., Faraday Trans. 94, 3421 (1998).
13. P. Buchanan, A. K. Soper, H. Thompson, R. E. Westacott, J. L. Creek, G. Hobson, and C. A. Koh, J. Chem. Phys. 123, 164507 (2005), and many references therein.
14. E. D. Sloan and F. Fleyfel, AIChE J. 37, 1281 (1991).
15. R. L. Christiansen and E. D. Sloan, Ann. N.Y. Acad. Sci. 715, 283 (1994).
16. G.-J. Guo, Y.-G. Zhang, and H. Liu, J. Phys. Chem. C 111, 2595 (2007).
17. C. Moon, P. C. Taylor, and P. M. Rodger, J. Am. Chem. Soc. 125, 4706 (2003).
18. S. F. Dec, K. E. Bowler, L. L. Stadterman, C. A. Koh, and E. D. Sloan, J. Am. Chem. Soc. 128, 414 (2006).
19. P. H. K. De Jong, J. E. Wilson, G. W. Neilson, and A. D. Buckingham, Mol. Phys. 91, 99 (1997).
20. E. C. Meng and P. A. Kollman, J. Phys. Chem. 100, 11460 (1996).
21. R. D. Mountain and D. Thirumalai, Proc. Natl. Acad. Sci. U.S.A. 95, 8436 (1998).
22. S. Swaminathan, S. W. Harrison, and D. L. Beveridge, J. Am. Chem. Soc. 100, 5705 (1978).
23. J. Long and E. D. Sloan, Mol. Simul. 11, 145 (1993).
24. J. Vatamanu and P. G. Kusalik, J. Phys. Chem. B 110, 15896 (2006).
25. H. Nada, J. Phys. Chem. B 110, 16526 (2006).
26. P. Servio and P. Englezos, J. Chem. Eng. Data 47, 87 (2002).
27. H. J. C. Berendsen, J. R. Grigera, and P. T. Straatsma, J. Phys. Chem. 91, 6269 (1987).
28. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
29. K. Refson, Comput. Phys. Commun. 126, 310 (2000).
30. R. E. Westacott and P. M. Rodger, Chem. Phys. Lett. 262, 47 (1996).
31. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. 122, 114507 (2005).
32. J. L. F. Abascal, R. G. Fernández, L. G. MacDowell, E. Sanz, and C. Vega, J. Mol. Liq. 136, 214 (2007).
33. F. X. Prielmeier, E. W. Lang, R. J. Speedy, and H.-D. Lüdemann, Ber. Bunsenges. Phys. Chem. 92, 1111 (1988).
34. G.-J. Guo, Y.-G. Zhang, Y.-J. Zhao, K. Refson, and G.-H. Shan, J. Chem. Phys. 121, 1542 (2004).
35. R. J. Speedy, J. D. Madura, and W. L. Jorgensen, J. Phys. Chem. 91, 909 (1987).
36. G.-J. Guo, Y.-G. Zhang, and K. Refson, Chem. Phys. Lett. 413, 415 (2005).
37. M. Matsumoto, A. Baba, and I. Ohmine, J. Chem. Phys. 127, 134504 (2007). This article is obtained by G.-J. Guo on 14 February 2008.
38. B. Guillot, Y. Guissani, and S. Bratos, J. Chem. Phys. 95, 3643 (1991).
39. A. Laaksonen and P. Stilbs, Mol. Phys. 74, 747 (1991).
40. A. Wallqvist, J. Phys. Chem. 95, 8921 (1991).
41. O. K. Førrisdahl, B. Kvamme, and A. D. J. Haymet, Mol. Phys. 89, 819 (1996).
42. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002).
43. N. J. English, J. K. Johnson, and C. E. Taylor, J. Chem. Phys. 123, 244503 (2005).
44. A. Gupta, S. F. Dec, C. A. Koh, and E. D. Sloan, J. Phys. Chem. C 111, 2341 (2007).
45. L. Y. Ding, C. Y. Geng, Y. H. Zhao, and H. Wen, Mol. Simul. 33, 1005 (2007).
46. J. M. Schicks and J. A. Ripmeester, Angew. Chem., Int. Ed. 43, 3310 (2004).
47. J. Vatamanu and P. G. Kusalik, J. Am. Chem. Soc. 128, 15588 (2006).
48. J. Vatamanu and P. G. Kusalik, J. Phys. Chem. B 112, 2399 (2008).
49. J. S. Loveday, R. J. Nelmes, M. Guthrie, S. A. Belmonte, D. R. Allan, D. D. Klug, J. S. Tse, and Y. P. Handa, Nature (London) 410, 661 (2001).
50. T. Ikeda and K. Terakura, J. Chem. Phys. 119, 6784 (2003).
51. S. Subramanian, A. L. Ballard, R. A. Kini, S. F. Dec, and E. D. Sloan, Chem. Eng. Sci. 55, 5763 (2000).
52. T. Makino, M. Tongu, T. Sugahara, and K. Ohgaki, Fluid Phase Equilib. 233, 129 (2005).
53. Y. Park, D.-Y. Kim, J.-W. Lee, D.-G. Huh, K.-P. Park, J. Lee, and H. Lee, Proc. Natl. Acad. Sci. U.S.A. 103, 12690 (2006).
54. S.-H. Yeon, J. Seol, and H. Lee, J. Am. Chem. Soc. 128, 12388 (2006).
55. D. Sabo, S. B. Rempe, J. A. Greathouse, and M. G. Martin, Mol. Simul. 32, 269 (2006).
56. D. Sabo, S. Varma, M. G. Martin, and S. B. Rempe, J. Phys. Chem. B 112, 867 (2008).
57. N. T. Southall, K. A. Dill, and A. D. J. Haymet, J. Phys. Chem. B 106, 521 (2002).
58. D. Chandler, Nature (London) 437, 640 (2005).