Phase equilibria of methane clathrate hydrates from grand canonical monte carlo simulations

Fluid Phase Equilibria

Volumn 369, Issue , 2014, Pages 47-54

  Lasich, Matthew ^a   Mohammadi, Amir H ^a,b   Bolton, Kim ^c   Vrabec, Jadran ^d   Ramjugernath, Deresh ^a  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b INSTITUT DE RECHERCHE EN GÉNIE CHIMIQUE ET PÉTROLIER IRGCP   (France)

^c UNIVERSITY OF BORÅS   (Sweden)

^d UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Adsorption; Clathrate hydrate; Grand Canonical Monte Carlo; Methane; Molecular simulation

Indexed keywords

CLATHRATE HYDRATE; GAS EXPLOITATION; GRAND CANONICAL MONTE CARLO; GRAND CANONICAL MONTE CARLO SIMULATION; LANGMUIR-TYPE ADSORPTION; METHANE CLATHRATE HYDRATE; MOLECULAR SIMULATIONS; THERMODYNAMICALLY STABLE;

ADSORPTION; ADSORPTION ISOTHERMS; HYDRATION; METHANE; MONTE CARLO METHODS; PHASE EQUILIBRIA;

GAS HYDRATES;

EID: 84901742862     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2014.02.012     Document Type: Article

References (79)

1. Sloan E.D., Koh C.A. Clathrate Hydrates of Natural Gases 2008, CRC Press, Boca Raton.
2. Hammerschmidt E.G. Ind. Eng. Chem. 1934, 26:851-855.
3. Thomas S., Dawe R.A. Energy 2003, 28:1461-1477.
4. Khokhar A.A., Gudmundsson J.S., Sloan E.D. Fluid Phase Equilib. 1998, 150:383-392.
5. Mao W.L., Mao H.K., Goncharov A.F., Struzhkin V.V., Guo Q., Hu J., Shu J., Hemley R.J., Somayazulu M., Zhao Y. Science 2002, 297:2247-2249.
6. Florusse L.J., Peters C.J., Schoonman J., Hester K.C., Koh C.A., Dec S.F., Marsh K.N., Sloan E.D. Science 2004, 306:469-471.
7. Miller S.L., Smythe W.D. Science 1970, 170:531-533.
8. Kubota H., Shimizu K., Tanaka Y., Makita T. J. Chem. Eng. Jpn. 1984, 17:423-429.
9. Kang S.P., Lee H. Environ. Sci. Technol. 2000, 34:4397-4400.
10. Papadimitriou N.I., Tsimpanogiannis I.N., Stubos A.K. Colloids Surf. A: Physicochem. Eng. Aspects 2010, 357:67-73.
11. Tanaka H. Fluid Phase Equilib. 1998, 144:361-368.
12. Sizov V.V., Piotrovskaya E.M. J. Phys. Chem. B 2007, 111:2886-2890.
13. Papadimitriou N.I., Tsimpanogiannis I.N., Papaioannou A.Th., Stubos A.K. J. Phys. Chem. C 2008, 112:10294-10302.
14. Papadimitriou N.I., Tsimpanogiannis I.N., Stubos A.K. Proceedings of the 7th International Conference on Clathrate Hydrates 2011, Edinburgh, United Kingdom.
15. Glavatskiy K.S., Vlugt T.J.H., Kjelstrup S. J. Phys. Chem. B 2012, 116:3745-3753.
16. Allen M.P., Tildesley D.J. Computer Simulations of Liquids 1987, Clarendon Press, Oxford.
17. Frenkel D., Smit B. Understanding Molecular Simulation 2002, Academic Press, San Diego.
18. Metropolis N., Rosenbluth A.W., Rosenbluth M.N., Teller A.H., Teller E. J. Chem. Phys. 1953, 21:1087-1092.
19. Mao W.L., Mao H.-K. Proc. Natl. Acad. Sci. U. S. A. 2004, 101:708-710.
20. Kuhs W.F., Chazallon B., Radaelli P.G., Pauer F. J. Inclusion Phenom. Mol. Recognit. Chem. 1997, 29:65-77.
21. Chazallon B., Kuhs W.F. J. Chem. Phys. 2002, 117:308-320.
22. Sasaki S., Hori S., Kume T., Shimizu H. J. Chem. Phys. 2003, 118:7892-7897.
23. Itoh H., Tse J.S., Kawamura K. J. Chem. Phys. 2001, 115:9414-9420.
24. Hirai H., Uchihara Y., Nishimura Y., Kawamura T., Yamamoto Y., Yagi T. J. Phys. Chem. B 2002, 106:11089-11092.
25. Ogienko A.G., Kurnosov A.V., Manakov A.Y., Larionov E.G., Ancharov A.I., Sheromov M.A., Nesterov A.N. J. Phys. Chem. B 2006, 110:2840-2846.
26. Manakov A.Yu., Dyadin A.G., Ogienko A.V., Kurnosov E., Aladko E.G.Ya., Larionov F.V., Zhurko V.I., Voronin I.F., Berger S.V., Goryainov A., Lihacheva A.I.Yu., Ancharov A.I. J. Phys. Chem. B 2009, 113:7257-7262.
27. Hirai H., Komatsu K., Honda M., Kawamura T., Yamamoto Y., Yagi T. J. Chem. Phys. 2010, 133:124511.
28. Lokshin K.A., Zhao Y., He D., Mao W.L., Mao H.-K., Hemley R.J., Lobanov M.V., Greenblatt M. Phys. Rev. Lett. 2004, 93:125503.
29. Tsimpanogiannis I.N., Papadimitriou N.I., Stubos A.K. Mol. Phys. 2012, 110:1213-1221.
30. van der Waals J.H., Platteeuw J.C. Adv. Chem. Phys. 1959, 2:1-57.
31. John V.T., Holder G.D. J. Phys. Chem. 1981, 85:1811-1814.
32. John V.T., Holder G.D. J. Phys. Chem. 1982, 86:455-459.
33. John V.T., Holder G.D. J. Phys. Chem. 1985, 89:3279-3285.
34. John V.T., Papadopoulos K.D., Holder G.D. AIChE J. 1985, 31:252-259.
35. Rodger P.M. J. Phys. Chem. 1990, 94:6080-6089.
36. Sparks K.A., Tester J.W. J. Phys. Chem. 1992, 96:11022-11029.
37. Kvamme B., Lund A., Hertzberg T. Fluid Phase Equilib. 1993, 90:15-44.
38. Sparks K.A., Tester J.W., Cao Z., Trout B.L. J. Phys. Chem. B 1999, 103:6300-6308.
39. Cao Z., Tester J.W., Sparks K.A., Trout B.L. J. Phys. Chem. B 2001, 105:10950-10960.
40. Anderson B.J., Tester J.W., Trout B.L. J. Phys. Chem. B 2004, 108:18705-18715.
41. Anderson B.J., Bazant M.Z., Tester J.W., Trout B.L. J. Phys. Chem. B 2005, 109:8153-8163.
42. Englezos P. Ind. Eng. Chem. Res. 1993, 32:1251-1274.
43. Langmuir I. J. Am. Chem. Soc. 1916, 38:2221-2295.
44. Holder G.D., Zetts S., Pradhan N. Rev. Chem. Eng. 1988, 5:1-70.
45. Jensen L. Experimental Investigation and Molecular Simulation of Gas Hydrates 2010, (Ph.D. Thesis), Technical University of Denmark.
46. Jensen L., Thomsen K., von Solms N., Wierzchowski S., Walsh M.R., Koh C.A., Sloan E.D., Wu D.T., Sum A.K. J. Phys. Chem. B 2010, 114:5775-5782.
47. Parrish W.R., Prausnitz J.M. Ind. Eng. Chem. Process Des. Dev. 1972, 11:26-34.
48. Nelder J.A., Mead R. Comput. J. 1965, 7:308-313.
49. Weaire D., Phelan R. Philos. Mag. Lett. 1994, 69:107-110.
50. Thompson W., Lord Kelvin Philos. Mag. 1887, 24:503-514.
51. Gale J.D., Rohl A.L. Mol. Sim. 2003, 29:291-341.
52. Vrabec J., Hasse H. Mol. Phys. 2002, 100:3375-3383.
53. Deublein S., Eckl B., Stoll J., Lishchuk S.V., Guevara-Carrion G., Glass C.W., Merker T., Bernreuther M., Hasse H., Vrabec J. Comput. Phys. Commun. 2011, 182:2350-2367.
54. Widom B. J. Chem. Phys. 1963, 39:2808-2812.
55. Papadimitriou N.I., Tsimpanogiannis I.N., Papaioannou A.Th., Stubos A.K. Mol. Sim. 2008, 34:1311-1320.
56. Lenz A., Ojamäe L. J. Phys. Chem. A 2011, 115:6169-6176.
57. Berendsen H.J.C., Postma P.J.M., van Gunsteren W.F., Hermans J. Intermolecular Forces 1981, 331-342. Reidel, Dordrecht. B. Pullman (Ed.).
58. Abascal J.L.F., Sanz E., Fernandez R.G., Vega C. J. Chem. Phys. 2005, 122:234511.
59. Lennard-Jones J.E. Proc. Phys. Soc. 1931, 43:461-482.
60. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1998, 102:2569-2577.
61. Smith J.M., Van Ness H.C., Abbott M.M. Introduction to Chemical Engineering Thermodynamics 2005, McGraw-Hill, New York. 7th ed.
62. Potoff J.J., Panagiotopoulos A.Z. J. Chem. Phys. 1998, 109:10914-10920.
63. Lorentz H.A. Ann. Phys. 1881, 12:127-136.
64. Berthelot D.C. Compt. Rend. 1898, 126:1703-1706.
65. Ewald P.P. Ann. Phys. 1921, 64:253-287.
66. Atkins P., de Paula J. Atkins' Physical Chemistry 2002, Oxford University Press, New York. 7th ed.
67. Peng D.-Y., Robinson D.B. Ind. Eng. Chem. Fundam. 1976, 15:59-64.
68. Langmuir I. J. Am. Chem. Soc. 1918, 40:1361-1368.
69. Uchida T., Hirano T., Ebinuma T., Narita H., Gohara K., Mae S., Matsumoto R. AIChE J. 1999, 45:2641-2645.
70. Hsieh M.-K., Ting W.-Y., Chen Y.-P., Chen P.-C., Lin S.-T., Chen L.-J. Fluid Phase Equilib. 2012, 325:80-89.
71. Deaton W.M., Frost E.M. Gas Hydrates and Their Relation to the Operation of Natural Gas Pipelines, U.S. Bureau of Mines Monograph 8 1946.
72. Marshall D.R., Saito S., Kobayashi R. AIChE J. 1964, 10:202-205.
73. Conde M.M., Vega C. J. Chem. Phys. 2010, 133:064507.
74. Guillot B., Guissani Y. J. Chem. Phys. 1993, 99:8075-8095.
75. Paschek D. J. Chem. Phys. 2004, 120:6674-6690.
76. Jorgensen W.L., Madura J.D. Mol. Phys. 1985, 56:1381-1392.
77. Horn H.W., Swope W.C., Pitera J.W., Madura J.D., Dick T.J., Hura G.L., Head-Gordon T. J. Chem. Phys. 2004, 120:9665-9678.
78. Docherty H., Galindo A., Vega C., Sanz E. J. Chem. Phys. 2006, 125:074510.
79. Sloan E.D., Fleyfel F. Fluid Phase Equilib. 1992, 76:123-140.