Effect of small cage guests on hydrogen bonding of tetrahydrofuran in binary structure II clathrate hydrates

Journal of Chemical Physics

Volumn 137, Issue 5, 2012, Pages

  Alavi, Saman ^a   Ripmeester, John A ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY STRUCTURES; CLATHRATE HYDRATE; CLATHRATE STRUCTURE; INTERMOLECULAR FORCES; MOLECULAR DYNAMICS SIMULATIONS; NEAREST NEIGHBOUR; STRUCTURE AND DYNAMICS; TETRA-HYDROFURAN; TETRAHYDROFURAN CLATHRATE HYDRATES; WATER LATTICES; WATER MOLECULE;

CARBON DIOXIDE; HYDRATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES;

HYDRATES;

EID: 84864830689     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4739928     Document Type: Article

References (71)

1. T. C. W. Mak and R. K. McMullan, J. Chem. Phys. 42, 2732 (1965); 10.1063/1.1703229
2. K. A. Udachin, C. I. Ratcliffe, and J. A. Ripmeester, Supramol. Chem. 2, 405 (2003);
3. G. Jeffrey, in Comprehensive Supramolecular Chemistry, edited by, J. L. Atwood, J. E. D. Davies, D. D. MacNicol, F. Vogtle, and, J. M. Lehn, (Pergamon, Oxford, 1996), p. 757;
4. E. D. Sloan and C. A. Koh, Clathrate Hydrates of Natural Gases, 3rd ed. (CRC, Boca Raton FL, 2008).
5. D. W. Davidson, in Water, A Comprehensive Treatise, edited by, F. Franks, (Plenum, New York, 1972), Vol. 2, pp. 115-234;
6. J. A Ripmeester, Ann. N. Y. Acad. Sci. 912, 1 (2000); 10.1111/j.1749-6632.2000.tb06754.x
7. J. A. Ripmeester, K. A. Udachin, C. I. Ratcliffe, and S. Alavi, in Supramolecular Chemistry: From Molecules to Nanomaterials, edited by, J. W. Steed, and, P. A. Gale, (Wiley, Chichester, UK, 2012), pp. 3017-3032.
8. S. R. Gough and D. W. Davidson, Can. J. Chem. 49, 2691 (1971); 10.1139/v71-447
9. J. A. Ripmeester, S. K. Garg, and D. W. Davidson, J. Magn. Reson. 38, 537 (1980). 10.1016/0022-2364(80)90333-9
10. (a) J. Hernadez, N. Uras, and J. P. Devlin, J. Phys. Chem. B 102, 4526 (1998); 10.1021/jp9811474
11. (b) V. P. Buch, J. P. Devlin, I. A. Monreal, B. Jagoda-Cwiklik, N. Aytemiz-Uras, and L. Cwiklik, Phys. Chem. Chem. Phys. 11, 10245 (2009); 10.1039/b911600c
12. (c) I. A. Monreal, L. Cwiklik, B. Jagoda-Cwiklik, and J. P. Devlin, J. Phys. Chem. Lett. 1, 290 (2010); 10.1021/jz900073n
13. (d) I. A. Monreal, J. P. Devlin, Z. Maşlakci, M. B. iek, and N. Uras-Aytemiz, J. Phys. Chem. A 115, 5822 (2011). 10.1021/jp109620b
14. J. Erva, Suomen Kemistilehti B 29, 283 (1956);
15. T. Makino, T. Sugahara, and K. Ohgaki, J. Chem. Eng. Data 50, 2058 (2005). 10.1021/je0502694
16. P. Villard, Ann. Chim. Phys. 11, 289 (1897);
17. M. v. Stackelberg and W. Meinhold, Z. Elektrochem 58, 40 (1954). 10.1002/bbpc.19540580105
18. J. A. Ripmeester, Can. J. Chem. 60, 1702 (1982); 10.1139/v82-232
19. J. A. Ripmeester and C. I. Ratcliffe, J. Phys. Chem. 94, 8773 (1990); 10.1021/j100388a006
20. E. G. Larionov, A. Yu. Manakov, F. V. Zhurko, and Yu. A. Dyadin, J. Struct. Chem. 41, 476 (2000). 10.1007/BF02742008
21. K. A. Udachin, C. I. Ratcliffe, and J. A. Ripmeester, Angew. Chem., Int. Ed. 40, 1303 (2001); 10.1002/1521-3773(20010401)40:71303::AID-ANIE1303>3.0. CO;2-9
22. S. R. Gough, S. K. Garg, J. A. Ripmeester, and D. W. Davidson, J. Phys. Chem. 81, 2158 (1977); 10.1021/j100538a005
23. S. L. Miller, S. R. Gough, and D. W. Davidson, J. Phys. Chem. 81, 2154 (1977). 10.1021/j100538a004
24. R. Ohmura, S. Takeya, T. Uchida, and T. Ebinuma, Ind. Eng. Chem. Res. 43, 4964 (2004); 10.1021/ie0498089
25. S. Alavi, S. Takeya, R. Ohmura, T. K. Woo, and J. A. Ripmeester, J. Chem. Phys. 133, 074505 (2010); 10.1063/1.3469776
26. F. V. Zhurko, A. Yu. Manakov, and V. I. Kosyakov, Chem. Eng. Sci. 65, 900 (2010); 10.1016/j.ces.2009.09.040
27. K. A. Udachin, S. Alavi, and J. A. Ripmeester, J. Chem. Phys. 134, 121104 (2011). 10.1063/1.3574393
28. Y. Park, M. Cha, W. Shin, H. Lee, and J. A. Ripmeester, J. Phys. Chem. B 112, 8443 (2008). 10.1021/jp804447r
29. D.-Y. Kim, J.-W. Lee, Y.-T. Seo, J. A. Ripmeester, and H. Lee, Angew. Chem., Int. Ed. 44, 7749 (2005). 10.1002/anie.200502376
30. H. Lee, J.-W. Lee, D.-Y. Kim, J. Park, Y.-T. Seo, H. Zeng, I. L. Moudrakovski, C. I. Ratcliffe, and J. A. Ripmeester, Nature (London) 434, 743 (2005); 10.1038/nature03457
31. R. Susilo, S. Alavi, J. A. Ripmeester, and P. Englezos, Fluid Phase Equilib. 263, 6 (2008); 10.1016/j.fluid.2007.09.015
32. D.-Y. Kim, J. Park, J.-W. Lee, J. A. Ripmeester, and H. Lee, J. Am. Chem. Soc. 128, 15360 (2006); 10.1021/ja0655791
33. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 124, 014704 (2006). 10.1063/1.2141506
34. J. H. van der Waals and J. C. Platteeuw, Adv. Chem. Phys. 2, 1 (1959); 10.1002/SERIES2007
35. W. R. Parrish and J. Prausntiz, Ind. Eng. Chem. Process Des. Dev. 11, 26 (1972); 10.1021/i260041a006
36. W. R. Parrish and J. Prausntiz, Ind. Eng. Chem. Process Des. Dev. 11, 462 (1972). 10.1021/i260043a025
37. (a) S. Alavi, R. Ohmura, and J. A. Ripmeester, J. Chem. Phys. 134, 054702 (2011); 10.1063/1.3548868
38. (b) S. Alavi, K. A. Udachin, and J. A. Ripmeester, Chem. Eur. J. 16, 1017 (2010); 10.1002/chem.201000589
39. (c) S. Alavi, R. Susilo, and J. A. Ripmeester, J. Chem. Phys. 130, 174501 (2009); 10.1063/1.3124187
40. (d) R. Susilo, S. Alavi, I. L. Moudrakovski, P. Englezos, and J. A. Ripmeester, Chem. Phys. Chem. 10, 824 (2009). 10.1002/cphc.200900024
41. K. Koga, H. Tanaka, and K. Nakanishi, Mol. Simul. 12, 241 (1994); 10.1080/08927029408023034
42. K. Koga, H. Tanaka, and K. Nakanishi, Mol. Simul. 16, 151 (1996). 10.1080/08927029608024069
43. S. R. Gough, E. Whalley, and D. W. Davidson, Can. J. Chem. 46, 1673 (1968). 10.1139/v68-279
44. D. W. Davidson, and J. A. Ripmeester, in Inclusion Compounds, edited by, J. L. Atwood, J. E. D. Davies, and, D. D. MacNicol, (Academic, New York, 1984), Vol. 3, pp. 69.
45. P. J. Woolbridge, H. H. Richardson, and J. P. Devlin, J. Chem. Phys. 87, 4126 (1987). 10.1063/1.452917
46. N. Uras and J. P. Devlin, J. Phys. Chem. A 104, 5770 (2000); 10.1021/jp000676g
47. N. Uras-Aytemiz, C. Joyce, and J. P. Devlin, J. Phys. Chem. A 105, 10497 (2001); 10.1021/jp0127519
48. J. P. Devlin, D. B. Gulluru, and V. Buch, J. Phys. Chem. B 109, 3392 (2005). 10.1021/jp0456281
49. 2 guests in structure II clathrate hydrates. (unpublished).
50. DL-POLY 2.20, edited by, T. R. Forester, and, W. Smith, and, I. T. Todorov, (CCLRC, Daresbury Laboratory, Daresbury, UK, 2008).
51. J. L. F. Abascal, E. Sanz, R. Garcia Fernandez, and C. Vega, J. Chem. Phys. 122, 234511 (2005). 10.1063/1.1931662
52. W. D. Cornell, P. Cieplak, C. L. Bayly, I. R. Gould, K. M. Merz Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995). 10.1021/ja00124a002
53. J. G. Harris and K. H. Yung, J. Phys. Chem. 99, 12021 (1995). 10.1021/j100031a034
54. M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998). 10.1021/jp972543+
55. J. Vrabec, J. Stoll, and H. Hasse, J. Phys. Chem. B 105, 12126 (2001). 10.1021/jp012542o
56. G. Kamath, N. Lubna, and J. J. Potoff, J. Chem. Phys. 123, 124505 (2005). 10.1063/1.2049278
57. 2.
58. H. Mohammadi and D. Richon, Ind. Eng. Chem. Res. 48, 7838-7841 (2009). 10.1021/ie900774v
59. S. K. Garg, D. W. Davidson, and J. A. Ripmeester, J. Magn. Reson. 15, 295-309, (1974). 10.1016/0022-2364(74)90083-3
60. D. W. Davidson, S. K. Garg, and J. A. Ripmeester, J. Magn. Reson. 31, 399-410 (1978). 10.1016/S0022-2364(78)80005-5
61. L. Senadheera and M. S. Conradi, J. Phys. Chem. 112, 13695-13700 (2008). 10.1021/jp805063a
62. A. Nowaczyk, B. Geil, S. Schildmann, and R. Böhmer, Phys. Rev. B 80, 144303 (2009). 10.1103/PhysRevB.80.144303
63. D. W. Davidson, Can. J. Chem. 49, 1224 (1971). 10.1139/v71-201
64. (a) H. Conrad, F. Lehmkühler, C. Sternemann, A. Sakko, D. Paschek, L. Simonelli, S. Huotari, O. Feroughi, M. Tolan, and K. Hämälä inen, Phys. Rev. Lett. 103, 218301 (2009); 10.1103/PhysRevLett.103.218301
65. (b) F. Lehmkühler, A. Sakko, C. Sternemann, M. Hakala, K. Nygård, C. J. Sahle, S. Galambosi, I. Steinke, S. Tiemeyer, A. Nyrow, T. Buslaps, D. Pontoni, M. Tolan, and K. Hämäläinen, J. Phys. Chem. Lett. 1, 2832-2836 (2010). 10.1021/jz1010362
66. F. Lehmkühler, A. Sakko, I. Steinke, C. Sternemann, M. Hakala, C. J. Sahle, T. Buslaps, L. Simonelli, S. Galambosi, M. Paulus, T. Pylkkänen, M. Tolan, K. Hämäläinen, J. Phys. Chem. C 115, 21009-21015 (2011). 10.1021/jp207027p
67. M. Hakala, K. Nygård, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B 73, 035432 (2006). 10.1103/PhysRevB.73. 035432
68. K. Takeya, C. Zhang, I. Kawayama, H. Murakami, P. U. Jepsen, J. Chen, P. Wu, K. Ohgaki, and M. Tonouchi, Appl. Phys. Express 2, 122303 (2009). 10.1143/APEX.2.122303
69. M. Davies and K. Williams, Trans. Faraday Soc. 64, 529 (1968). 10.1039/tf9686400529
70. D. W. Davidson, S. K. Garg, S. R. Gough, R. E. Hawkins, and J. A. Ripmeester, Can. J. Chem. 55, 3641 (1977). 10.1139/v77-512
71. S. Alavi, K. Shin, and J. A. Ripmeester, Molecular dynamics simulations of the structure and hydrogen bonding in clathrate hydrates with ammonia and ammonium guest molecules. (unpublished).