Can gas hydrate structures be described using classical simulations?

Journal of Chemical Physics

Volumn 132, Issue 11, 2010, Pages

  Conde, Maria M ^a   Vega, Carlos ^a   McBride, Carl ^a   Noya, Eva G ^b   Ramírez, Rafael ^c   Seś, Luis M ^d  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^c INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

^d UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL SIMULATION; CONSTANT PRESSURES; HEAT CAPACITIES; NEGATIVE PRESSURES; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL SIMULATION; PHASE DIAGRAM PREDICTION; RADIAL DISTRIBUTION FUNCTIONS; REASONABLE ACCURACY; RELATIVE STABILITIES; SOLID PHASIS; SOLID STRUCTURES; SUBLIMATION ENERGY; TRANSITION PRESSURE;

DISTRIBUTION FUNCTIONS; HYDRATION; MOLECULAR VIBRATIONS; PHASE DIAGRAMS; QUANTUM THEORY; SEMICONDUCTOR QUANTUM WIRES;

GAS HYDRATES;

EID: 77949701308     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3353953     Document Type: Article

References (96)

1. E. D. Sloan and C. A. Koh, Clathrate Hydrates of Natural Gases, 3rd ed. (CRC, Boca Raton, 2007).
2. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
3. R. McMullan and G. Jeffrey, J. Chem. Phys. 0021-9606 42, 2725 (1965). 10.1063/1.1703228
4. C. Mak and R. McMullan, J. Chem. Phys. 0021-9606 42, 2732 (1965). 10.1063/1.1703229
5. J. Ripmeester, J. Tse, C. Ratcliffe, and B. Powell, Nature (London) 0028-0836 325, 135 (1987). 10.1038/325135a0
6. H. Docherty, A. Galindo, C. Vega, and E. Sanz, J. Chem. Phys. 0021-9606 125, 074510 (2006). 10.1063/1.2335450 (Pubitemid 44267436)
7. R. Susilo, S. Alavi, I. L. Moudrakovski, P. Englezos, and J. A. Ripmeester, ChemPhysChem 1439-4235 10, 824 (2009). 10.1002/cphc.200900024
8. S. Alavi, R. Susilo, and J. A. Ripmeester, J. Chem. Phys. 0021-9606 130, 174501 (2009). 10.1063/1.3124187
9. H. Tanaka, Y. Tamai, and K. Koga, J. Phys. Chem. B 1089-5647 101, 6560 (1997). 10.1021/jp970511g
10. L. J. Florusse, C. J. Peters, J. Schoonman, K. C. Hester, C. A. Koh, S. F. Dec, K. N. Marsh, and E. D. Sloan, Science 0036-8075 306, 469 (2004). 10.1126/science.1102076 (Pubitemid 39372442)
11. E. D. Sloan, Nature (London) 0028-0836 426, 353 (2003). 10.1038/nature02135 (Pubitemid 37463158)
12. J. F. Zhang, R. W. Hawtin, Y. Yang, E. Nakagava, M. Rivero, S. K. Choi, and P. M. Rodger, J. Phys. Chem. B 1089-5647 112, 10608 (2008). 10.1021/jp076904p
13. C. Moon, P. C. Taylor, and P. M. Rodger, Can. J. Phys. 0008-4204 81, 451 (2003). 10.1139/p03-035
14. C. Moon, R. W. Hawtin, and P. M. Rodger, Faraday Discuss. 0301-7249 136, 367 (2007). 10.1039/b618194p
15. H. Jiang, K. D. Jordan, and C. E. Taylor, J. Phys. Chem. B 1089-5647 111, 6486 (2007). 10.1021/jp068505k (Pubitemid 47012651)
16. H. Jiang, E. M. Myshakin, K. D. Jordan, and R. P. Warzinski, J. Phys. Chem. B 1089-5647 112, 10207 (2008). 10.1021/jp802942v
17. N. J. English, J. S. Tse, and D. J. Carey, Phys. Rev. B 0163-1829 80, 134306 (2009). 10.1103/PhysRevB.80.134306
18. M. M. Conde, C. Vega, G. A. Tribello, and B. Slater, J. Chem. Phys. 0021-9606 131, 034510 (2009). 10.1063/1.3182727
19. L. C. Jacobson, W. Hujo, and V. Molinero, J. Phys. Chem. B 1089-5647 113, 10298 (2009). 10.1021/jp903439a
20. V. Molinero and E. B. Moore, J. Phys. Chem. B 1089-5647 113, 4008 (2009). 10.1021/jp805227c
21. G. A. Tribello and B. Slater, J. Chem. Phys. 0021-9606 131, 024703 (2009). 10.1063/1.3142503
22. C. McBride, C. Vega, E. Sanz, L. G. MacDowell, and J. L. F. Abascal, Mol. Phys. 0026-8976 103, 1 (2005). 10.1080/00268970412331293820
23. C. Wei and Z. Hong-Yu, Chin. Phys. Lett. 0256-307X 19, 609 (2002). 10.1088/0256-307X/19/5/301
24. J. H. van der Waals and J. C. Platteeuw, Adv. Chem. Phys. 0065-2385 2, 1 (1959). 10.1002/9780470143483.ch1
25. C. McBride, C. Vega, E. G. Noya, R. Ramírez, and L. M. Seś, J. Chem. Phys. 0021-9606 131, 024506 (2009). 10.1063/1.3175694
26. E. G. Noya, C. Vega, L. M. Seś, and R. Ramírez, J. Chem. Phys. 0021-9606 131, 124518 (2009). 10.1063/1.3239471
27. J. A. Morrone and R. Car, Phys. Rev. Lett. 0031-9007 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
28. F. Paesani and G. A. Voth, J. Phys. Chem. B 1089-5647 113, 5702 (2009). 10.1021/jp810590c
29. R. A. Kuharski and P. J. Rossky, Chem. Phys. Lett. 0009-2614 103, 357 (1984). 10.1016/0009-2614(84)80320-6
30. H. A. Stern and B. J. Berne, J. Chem. Phys. 0021-9606 115, 7622 (2001). 10.1063/1.1407287
31. L. Hernández de la Pea, M. S. G. Razul, and P. G. Kusalik, J. Chem. Phys. 0021-9606 123, 144506 (2005). 10.1063/1.2049283
32. C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramírez, and L. M. Seś, J. Chem. Phys. 0021-9606 132, 046101 (2010). 10.1063/1.3298879
33. L. M. Seś, J. Chem. Phys. 0021-9606 126, 164508 (2007). 10.1063/1.2718523 (Pubitemid 46685462)
34. R. Ramírez, C. P. Herrero, A. Antonelli, and E. R. Hernández, J. Chem. Phys. 0021-9606 129, 064110 (2008). 10.1063/1.2966006
35. B. Guillot, J. Mol. Liq. 0167-7322 101, 219 (2002). 10.1016/S0167- 7322(02)00094-6
36. J. L. Finney, Philos. Trans. R. Soc. London, Ser. B 0962-8436 359, 1145 (2004). 10.1098/rstb.2004.1495 (Pubitemid 39123209)
37. C. Vega, J. Abascal, E. Sanz, L. MacDowell, and C. McBride, J. Phys.: Condens. Mat. 17, S3283 (2005). 10.1088/0953-8984/17/45/013
38. C. Vega, J. L. F. Abascal, and I. Nezbeda, J. Chem. Phys. 0021-9606 125, 034503 (2006). 10.1063/1.2215612 (Pubitemid 44107144)
39. J. L. F. Abascal and C. Vega, J. Chem. Phys. 0021-9606 123, 234505 (2005). 10.1063/1.2121687
40. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 0031-9007 92, 255701 (2004). 10.1103/PhysRevLett.92.255701
41. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, J. Chem. Phys. 0021-9606 121, 1165 (2004). 10.1063/1.1759617
42. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. 0021-9606 122, 114507 (2005). 10.1063/1.1862245
43. C. Vega, C. McBride, E. Sanz, and J. L. F. Abascal, Phys. Chem. Chem. Phys. 1463-9076 7, 1450 (2005). 10.1039/b418934e
44. R. García Fernandez, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 0021-9606 124, 144506 (2006). 10.1063/1.2183308
45. C. Vega, M. Martin-Conde, and A. Patrykiejew, Mol. Phys. 0026-8976 104, 3583 (2006). 10.1080/00268970600967948 (Pubitemid 47226628)
46. M. M. Conde, C. Vega, and A. Patrykiejew, J. Chem. Phys. 0021-9606 129, 014702 (2008). 10.1063/1.2940195
47. C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 0301-7249 141, 251 (2009). 10.1039/b805531a
48. M. Martin-Conde, L. G. MacDowell, and C. Vega, J. Chem. Phys. 0021-9606 125, 116101 (2006). 10.1063/1.2354150 (Pubitemid 44450453)
49. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 131, 024501 (2009). 10.1063/1.3167790
50. D. Marx and M. H. Müser, J. Phys.: Condens. Mat. 11, R117 (1999). 10.1088/0953-8984/11/11/003
51. M. H. Muser and B. J. Berne, Phys. Rev. Lett. 0031-9007 77, 2638 (1996). 10.1103/PhysRevLett.77.2638
52. R. P. Feynman and A. R. Hibbs, Path-Integrals and Quantum Mechanics (McGraw-Hill, New York, 1965).
53. D. Chandler and P. G. Wolynes, J. Chem. Phys. 0021-9606 74, 4078 (1981). 10.1063/1.441588
54. M. J. Gillan, in Computer Modelling of Fluids Polymers and Solids, NATO ASI Series C, Vol. 293, edited by, C. R. A. Catlow, C. S. Parker, and, M. P. Allen, (Kluwer, Dordrecht, 1990), pp. 155-188.
55. D. M. Ceperley, Rev. Mod. Phys. 0034-6861 67, 279 (1995). 10.1103/RevModPhys.67.279
56. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
57. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 106, 2400 (1997). 10.1063/1.473151
58. W. Shinoda and M. Shiga, Phys. Rev. E 1063-651X 71, 041204 (2005). 10.1103/PhysRevE.71.041204
59. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 0021-9606 115, 10758 (2001). 10.1063/1.1418243 (Pubitemid 34063671)
60. L. Hernández de la Pea, and, P. G. Kusalik, J. Chem. Phys. 0021-9606 121, 5992 (2004). 10.1063/1.1783871
61. G. S. Fanourgakis, G. K. Schenter, and S. S. Xantheas, J. Chem. Phys. 0021-9606 125, 141102 (2006). 10.1063/1.2358137 (Pubitemid 44570765)
62. S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 129, 074501 (2008). 10.1063/1.2968555
63. G. S. Fanourgakis, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 0021-9606 131, 094102 (2009). 10.1063/1.3216520
64. M. Yousuf, S. Qadri, D. Knies, K. Grabowski, R. Coffin, and J. Pohlman, Appl. Phys. A: Mater. Sci. Process. 0947-8396 78, 925 (2004). 10.1007/s00339-003-2091-y
65. L. Pauling, The Nature of the Chemical Bondand the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry (Cornell University Press, Ithaca, NY, 1960).
66. F. Hollander and G. A. Jeffrey, J. Chem. Phys. 0021-9606 66, 4699 (1977). 10.1063/1.433682
67. S. W. Peterson and H. A. Levy, Acta Crystallogr. 0907-4449 1957, 72 (1957).
68. S. W. Rick and D. L. Freeman, J. Chem. Phys. 0021-9606 132, 054509 (2010). 10.1063/1.3294563
69. V. Buch, P. Sandler, and J. Sadlej, J. Phys. Chem. B 1089-5647 102, 8641 (1998). 10.1021/jp980866f
70. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 0021-9606 1, 515 (1933). 10.1063/1.1749327
71. M. Parrinello and A. Rahman, J. Appl. Phys. 0021-8979 52, 7182 (1981). 10.1063/1.328693
72. S. Yashonath and C. N. R. Rao, Mol. Phys. 0026-8976 54, 245 (1985). 10.1080/00268978500100201
73. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, London, 1996).
74. A. G. Ogienko, A. V. Kurnosov, A. Y. Manakov, E. G. Larionov, A. I. Ancharov, M. A. Sheromov, and A. N. Nesterov, J. Phys. Chem. B 1089-5647 110, 2840 (2006). 10.1021/jp053915e (Pubitemid 43342879)
75. S. Takeya, M. Kida, H. Minami, H. Sakagami, A. Hachikubo, N. Takahashi, H. Shoji, V. Soloviev, K. Wallmann, N. Biebow, A. Obzhirov, A. Salomatin, and J. Poort, Chem. Eng. Sci. 0009-2509 61, 2670 (2006). 10.1016/j.ces.2005.11.049 (Pubitemid 43256710)
76. P. M. Rodger, J. Phys. Chem. 0022-3654 94, 6080 (1990). 10.1021/j100378a082
77. C. Bourry, J. Charlou, J. Donval, M. Brunelli, C. Focsa, and B. Chazallon, Geophys. Res. Lett. 0094-8276 34, L22303 (2007). 10.1029/2007GL031285
78. D. W. Davidson, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, J. S. Tse, J. R. Dahn, F. Lee, and L. D. Calvert, Mol. Cryst. Liq. Cryst. 1563-5287 141, 141 (1986). 10.1080/00268948608080205
79. R. Feistel and W. Wagner, J. Phys. Chem. Ref. Data 0047-2689 35, 1021 (2006). 10.1063/1.2183324
80. P. W. Bridgman, Proc. Am. Acad. Arts Sci. 0065-6836 47, 441 (1912).
81. E. Whalley, J. Chem. Phys. 0021-9606 81, 4087 (1984). 10.1063/1.448153
82. H. B. Callen, Thermodynamics and an Introduction to Thermostatistics (Wiley, New York, 1985).
83. B. Guillot and Y. Guissani, Mol. Phys. 0026-8976 87, 37 (1996). 10.1080/00268979650027649
84. L. M. Seś, Mol. Phys. 0026-8976 85, 931 (1995). 10.1080/00268979500101571
85. J. L. Aragones, E. G. Noya, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 0021-9606 127, 154518 (2007). 10.1063/1.2774986
86. h, II, III, V, VI, sI, sII, and sH at 1 bar for the six temperatures considered in this work.
87. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 0022-3654 91, 6269 (1987). 10.1021/j100308a038
88. Y. Koyama, H. Tanaka, and K. Koga, J. Chem. Phys. 0021-9606 122, 074503 (2005). 10.1063/1.1850904
89. D. W. Davidson, Clathrate Hydrates in Water: A Comprehensive Treatise (Butterworths, Boston, MA, 1983).
90. O. S. Subbotin, T. Ikeshji, V. R. Belosludov, J. Kudoh, R. V. Belosludov, and Y. Kawazoe, J. Phys.: Conf. Ser. 1742-6588 29, 206 (2006). 10.1088/1742-6596/29/1/040
91. A. V. Kurnosov, A. Y. Manakov, V. Y. Komarov, V. I. Voronin, A. E. Teplykh, and Y. A. Dyadin, Dokl. Phys. Chem. 381, 303 (2001). 10.1023/A:1013293514290
92. See: http://www.lsbu.ac.uk/water/.
93. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 0021-9606 128, 074506 (2008). 10.1063/1.2837299
94. K. Szalewicz, C. Leforestier, and A. van der Avoird, Chem. Phys. Lett. 0009-2614 482, 1 (2009). 10.1016/j.cplett.2009.09.029
95. R. Kumar and J. L. Skinner, J. Phys. Chem. B 1089-5647 112, 8311 (2008). 10.1021/jp8009468
96. M. R. Walsh, C. A. Koh, E. D. Sloan, A. K. Sum, and D. T. Wu, Science 0036-8075 326, 1095 (2009). 10.1126/science.1174010