Identification of a mechanism of transformation of clathrate hydrate structures I to II or H

Journal of Molecular Graphics and Modelling

Volumn 37, Issue , 2012, Pages 39-48

  Yoshioki, Shuzo ^a  

^a KUMAMOTO NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

Author keywords

15 Hedral cage; Clathrate hydrate sI, hsI, sII and sH; Hydrogen bonding of water; Pressure induced transition; Structural phase transition

Indexed keywords

15-HEDRAL CAGE; ATOMIC LAYER; ATOMIC-LEVEL RESOLUTION; CLATHRATE HYDRATE; EXPERIMENTAL VERIFICATION; METHANE HYDRATES; MOLECULAR DYNAMICS SIMULATIONS; PRESSURE-INDUCED TRANSITIONS; STRUCTURAL PHASE TRANSITION; STRUCTURAL TRANSITIONS;

HYDRATION; HYDROGEN BONDS; METHANE; MOLECULAR DYNAMICS; XENON;

GAS HYDRATES;

CLATHRATE HYDRATE; HYDROGEN; METHANE; UNCLASSIFIED DRUG; WATER;

ARTICLE; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL;

HYDROGEN BONDING; METHANE; MOLECULAR DYNAMICS SIMULATION;

EID: 84861212250     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.02.001     Document Type: Article

References (40)

1. E.D. Sloan Jr., Clathrate Hydrates of Natural Gases, 2nd ed. (revised and expanded), Marcel Dekker Inc., New York, 1998.
2. E.D. Sloan Jr., Fundamental principles and applications of natural gas hydrates, Nature 426 (2003) 353-359. (Pubitemid 37463158)
3. J.S. Loveday, R.J. Nemes, M. Guthrie, S.A. Belmonte, D.R. Allan, D.D. Klug, J.S. Tse, Y.P. Handa, Stable methane hydrate above 2 Gpa and the source of Titan's atmospheric methane, Nature 410 (2001) 661-663. (Pubitemid 32290347)
4. W.L. Mao, H.-k. Mao, A.F. Goncharov, V.V. Struzhkin, Q. Guo, J. Hu, J. Shu, R.J. Hemley, M. Somayazulu, Y. Zhao, Hydrogen clusters in clathrate hydrate, Science 297 (2002) 2247-2249.
5. T.A. Strobel, C.A. Koh, E.D. Sloan, Hydrogen storage properties of clathrate hydrate materials, Fluid Phase Equilibr. 261 (2007) 382-389. (Pubitemid 47588697)
6. T.A. Strobel, E.D. Sloan, C.A. Koh, Raman spectroscopic studies of hydrogen clathrate hydrates, J. Chem. Phys. 130 (2009) 014506.
7. R.K. McMullan, G.A. Jeffrey, Polyhedral clathrate hydrates. IX. Structure of ethylene oxide hydrate, J. Chem. Phys. 42 (1965) 2725-2732.
8. T.C.W. Mak, R.K. McMullan, Polyhedral clathrate hydrates. X. Structure of the double hydrate of tetrahydrofuran and hydrogen sulfide, J. Chem. Phys. 42 (1965) 2732-2737.
9. H. Gerke, H. Gies, Studies on clathrasils. IV, Z. Kristallogr. 166 (1984) 11-22.
10. J.A. Ripmeester, J.S. Tse, C.I. Ratcliffe, B.M. Powell, A new clathrate hydrate structure, Nature 325 (1987) 135-136.
11. D.W. Davidson, S.R. Gough, Y.P. Handa, C.I. Ratcliffe, J.A. Ripmeester, J.S. Tse, Some structural studies of clathrate hydrates, J. Phys. C 1 (1987) 537-542. (Pubitemid 18527365)
12. 2O, Supramol. Chem. 8 (1997) 173-176.
13. S. Subramanian, R.A. Kini, S.F. Dec, E.D Sloan Jr., Evidence of structure II hydrate formation from methane + ethane mixtures, Chem. Eng. Sci. 55 (2000) 1981-1999. (Pubitemid 30192499)
14. S. Subramanian, A.L. Ballard, R.A. Kini, S.F. Dec, E.D. Sloan Jr., Structural transitions in methane + ethane gas hydrates - part I: upper transition point and applications, Chem. Eng. Sci. 55 (2000) 5763-5771.
15. T. Makino, M. Tongu, T. Sugahara, K. Ohgaki, Hydrate structural transition depending on the composition of methane + cyclopropane mixed gas hydrate, Fluid Phase Equilibr. 233 (2005) 129-133. (Pubitemid 40906833)
16. Y. Kunita, T. Makino, T. Sugahara, K. Ohgaki, Raman spectroscopic studies on methane + tetrafluoromethane mixed-gas hydrate system, Fluid Phase Equilibr. 251 (2007) 145-148. (Pubitemid 46073504)
17. I.-M. Chou, A. Sharma, R.C. Burruss, J. Shu, H. Mao, R.J. Hemley, A.F. Goncharov, L.A. Stern, S.H. Kirby, Transformations in methane hydrates, Proc. Natl. Acad. Sci. U.S.A. 97 (2000) 13484-13487.
18. H. Hirai, Y. Uchihara, H. Fujihisa, M. Sakashita, E. Kato, K. Aoki, K. Nagashima, Y. Yamamoto, T. Yagi, High-pressure structures of methane hydrate observed up to 8 Gpa at room temperature, J. Chem. Phys. 115 (2001) 7066-7070. (Pubitemid 33028835)
19. H. Shimizu, T. Kumazaki, T. Kume, S. Sasaki, In situ observations of high-pressure phase transformations in a synthetic methane hydrate, J. Phys. Chem. B 106 (2002) 30-33. (Pubitemid 35263196)
20. H. Hirai, Y. Uchihara, T. Kawamura, Y. Yamamoto, T. Yagi, Pressure-induced phase changes of argon hydrate and methane hydrate at room temperature, Proc. Jpn. Acad. 78B (2002) 39-44.
21. S. Yoshioki, A note on transformation between hydrate structures I and II, J. Mol. Graph. Model. 29 (2010) 290-294.
22. K.A. Udachin, G.D. Enright, C.I. Ratcliffe, J.A. Ripmeester, Structure stoichiometry, and morphology of bromine hydrate, J. Am. Chem. Soc. 119 (1997) 11481-11486. (Pubitemid 28186262)
23. I.U. Goldschleger, G. Kerenskaya, K.C. Janda, V.A. Apkarian, Polymorphism in Br2 clathrate hydrates, J. Phys. Chem. Lett. 117 (2008) 787-789.
24. L. Yang, C.A. Tulik, D.D. Klug, I.L. Moudrakovski, C.I. Ratcliffe, J.A. Ripmeester, B.C. Chakoumakos, L. Ehm, C.D. Martin, J.B. Parise, Synthesis and characterization of a new structure of gas hydrate, Proc. Natl. Acad. Sci. U.S.A. 106 (2009) 6060-6064.
25. D. Panke, Polyhedral Clathrate Hydrate. XV. The structure of 4(CH3)3N·41H2O, J. Chem. Phys. 48 (1968) 2990-2996.
26. V.I. Kosyakov, V.A. Shestakov, S.F. Solodovnikov, Calculation of the gas hydrate HS-1 framework structure and its energy estimation, J. Struct. Chem. 34 (1994) 810-813.
27. J. Vatamanu, P.G. Kusalik, Unusual crystalline and polycrystalline structures in methane hydrates, J. Am. Chem. Soc. 128 (2006) 15588-15589. (Pubitemid 44894089)
28. J. Vatamanu, P. Kusalik, Heterogeneous crystal growth of methane hydrate on its sII [0 0 1] crystallographic face, J. Phys. Chem. B 112 (2008) 2399-2404. (Pubitemid 351362364)
29. S. Liang, P.G. Kusalik, Explorations of gas hydrate crystal growth by molecular simulations, Chem. Phys. Lett. 494 (2010) 123-133.
30. M.R. Walsh, C.A. Koh, E.D. Sloan, A.K. Sum, D.T. Wu, Microsecond simulations of spontaneous methane hydrate nucleation and growth, Science 326 (2009) 1095-1098.
31. H. Hirai, T. Tanaka, T. Kawamura, Y. Yamamoto, T. Yagi, Structural changes in gas hydrates and existence of a filled ice structure of methane hydrate above 40 Gpa, J. Phys. Chem. Solids 65 (2004) 1555-1559.
32. H. Hirai, N. Takahara, T. Kawamura, Y. Yamamoto, T. Yagi, Structural changes and preferential cage occupancy of ethane hydrate and methane-ethane mixed gas hydrate under very high pressure, J. Chem. Phys. 129 (2008) 224503.
33. S.F. Dec, Clathrate hydrate formation: dependence on aqueous hydration number, J. Phys. Chem. C 113 (2009) 12355-12361.
34. M.R. Walsh, D. Rainey, P.J. Lafond, D.-H. Park, K.-H. Lee, G. Beckham, E.D. Sloan, C.A. Koh, D.T. Wu, A.K. Sum, The behavior of incipient gas hydrates, in: Proc. of the Seventh International Conference on Gas Hydrates (ICGH7), Edinburgh, Scotland, 2011.
35. W.L. Mao, C.A. Koh, E.D. Sloan Jr., Clathrate hydrates under pressure, Phys. Today 60 (2007) 42-47.
36. S. Yoshioki, Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate, J. Mol. Graph. Model. 25 (2007) 856-869. (Pubitemid 46216121)
37. S. Yoshioki, Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate: a second report, J. Mol. Graph. Model. 26 (2008) 1353-1364.
38. S. Yoshioki, Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate: a third report, J. Mol. Graph. Model. 27 (2009) 590-599.
39. C.K. Johnson, ORTEP: A Fortran Thermal Ellipsoid Plot Program, ORNL-3795, Oak Ridge National Laboratory, Oak Ridge, TN, USA, 1965.
40. S. Alavi, J.A. Ripmeester, D.D. Klug, Molecular dynamics study of the stability of methane structure H clathrate hydrates, J. Chem. Phys. 126 (2007) 124708.