Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations

Journal of Chemical Physics

Volumn 140, Issue 21, 2014, Pages

  Trueba, Alondra Torres ^a,b   Kroon, Maaike C ^b   Peters, Cor J ^b,c   Moudrakovski, Igor L ^a,e   Ratcliffe, Christopher I ^a   Alavi, Saman ^a,d   Ripmeester, John A ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c KHALIFA UNIVERSITY   (United Arab Emirates)

^d UNIVERSITY OF OTTAWA   (Canada)

^e MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECTS; HYDRATION; HYDROGEN BONDS; INDUSTRIAL APPLICATIONS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CLATHRATE HYDRATE; GAS SEPARATIONS; GUEST-HOST INTERACTIONS; HYDROGEN-BOND FORMATION; MOLECULAR DYNAMICS SIMULATIONS; NMR CHEMICAL SHIFTS; TEMPERATURE ANALYSIS; TEMPERATURE CONDITIONS;

GAS HYDRATES;

EID: 84902467010     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4874636     Document Type: Article

References (47)

1. D. W. Davison, Water: A Comprehensive Treatise (Plenum Press, New York, 1973), Vol. 2.
2. G. A. Jeffrey, Comprehensive Supramolecular Chemistry (Pergamon/Elsevier, London, 1996), Vol. 6.
3. G. A. Jeffrey, Inclusion Compounds (Academic Press, London, 1984), Vol. 1.
4. S. Alavi and J. A. Ripmeester, J. Chem. Phys. 137, 054712 (2012). 10.1063/1.4739928
5. D. W. Davidson, S. K. Garg, S. R. Gough, Y. P. Handa, C. I. Ratcliffe, J. A. Ripmeester, J. S. Tse, and W. F. Lawson, Geochim. Cosmochim. Acta 50, 619 (1986). 10.1016/0016-7037(86)90110-9
6. H. L. Lu, Y. T. Seo, J. W. Lee, I. Moudrakovski, J. A. Ripmeester, N. R. Chapman, R. B. Coffin, G. Gardner, and J. Pohlman, Nature (London) 445, 303 (2007). 10.1038/nature05463
7. Y. Seo, H. Tajima, A. Yamasaki, S. Takeya, T. Ebinuma, and F. Kiyono, Environ. Sci. Technol. 38, 4635 (2004). 10.1021/es0497072
8. K. Shiojiri, T. Okano, Y. Yanagisawa, M. Fujii, A. Yamasaki, H. Tajima, and F. Kiyono, in Carbon Dioxide Utilization for Global Sustainability, edited by S. E. Park, J. S. Chang, and K. W. Lee (Proceedings of the 7th International Conference on Carbon Dioxide Utilization, Korea, 2004), p. 507.
9. P. Englezos and J. D. Lee, Kor. J. Chem. Eng. 22, 671 (2005). 10.1007/BF02705781
10. M. Nohra, T. K. Woo, S. Alavi, and J. A. Ripmeester, J. Chem. Thermodyn. 44, 5 (2012). 10.1016/j.jct.2011.08.025
11. J. S. Gudmundsson, M. Parlaktuna, and A. A. Khokhar, SPE Prod. Facil. 9, 69 (1994). 10.2118/24924-PA
12. S. Alavi, K. Udachin, C. I. Ratcliffe, and J. A. Ripmeester, Supramolecular Chemistry (John Wiley & Sons, Ltd., 2012).
13. I. L. Moudrakovski, G. E. McLaurin, C. I. Ratcliffe, and J. A. Ripmeester, J. Phys. Chem. B 108, 17591 (2004). 10.1021/jp0473220
14. M. J. Collins, C. I. Ratcliffe, and J. A. Ripmeester, J. Phys. Chem. 94, 157 (1990). 10.1021/j100364a024
15. D. W. Davidson, C. I. Ratcliffe, and J. A. Ripmeester, J. Inclu. Pheno. 2, 239 (1984). 10.1007/BF00663262
16. T. Uchida, R. Ohmura, and A. Hori, J. Phys. Chem. C 112, 4719 (2008). 10.1021/jp7114274
17. S. Takeya, and R. Ohmura, J. Chem. Eng. Data 52, 635 (2007). 10.1021/je6005554
18. S. Takeya, K. Yasuda, and R. Ohmura, J. Chem. Eng. Data 53, 531 (2008). 10.1021/je700624q
19. R. Susilo, J. A. Ripmeester, and P. Englezos, Chem. Eng. Sci. 62, 3930 (2007). 10.1016/j.ces.2007.03.045
20. K. W. Zilm and D. M. Grant, J. Am. Chem. Soc. 103, 2913 (1981). 10.1021/ja00401a001
21. S. A. Carss, R. K. Harris, and R. A. Fletton, Magnet. Reson. Chem. 33, 501 (1995). 10.1002/mrc.1260330702
22. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 123, 024507 (2005). 10.1063/1.1953577
23. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 125, 104501 (2006). 10.1063/1.2238864
24. S. Alavi, J. A. Ripmeester, and D. D. Klug, J. Chem. Phys. 126, 124708 (2007). 10.1063/1.2710261
25. P. Dornan, S. Alavi, and T. K. Woo, J. Chem. Phys. 127, 124510 (2007). 10.1063/1.2769634
26. J. H. Davis, K. R. Jeffrey, M. Bloom, M. I. Valic, and T. P. Higgs, Chem. Phys. Lett. 42, 390 (1976). 10.1016/0009-2614(76)80392-2
27. W. Smith, T. R. Forester, I. T. Todorov, The DL-Poly-2 User Manual, Version 2.20, 2010.
28. S. Nose, J. Chem. Phys. 81, 511 (1984). 10.1063/1.447334
29. S. Sasaki, S. Hori, T. Kume, and H. Shimizu, J. Chem. Phys. 118, 7892 (2003). 10.1063/1.1563600
30. S. Alavi, R. Susilo, and J. A. Ripmeester, J. Chem. Phys. 130, 174501 (2009). 10.1063/1.3124187
31. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933). 10.1063/1.1749327
32. J. L. F. Abascal, E. Sanz, R. G. Fernandez, and C. Vega, J. Chem. Phys. 122, 234511 (2005). 10.1063/1.1931662
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh, PA, 2003.
34. D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976).
35. K. E. G. S. Murad, Computer Modeling of Matter, ACS Symposium Series Vol. 86 (American Chemical Society, 1978).
36. See supplementary material at http://dx.doi.org/10.1063/1.4874636 E-JCPSA6-140-029418 for short description of free energy calculations, Figs. S1-S6 and Table S1.
37. J. W. Lee, H. L. Lu, I. L. Moudrakovski, C. I. Ratcliffe, R. Ohmura, S. Alavi, and J. A. Ripmeester, J. Phys. Chem. A 115, 1650 (2011). 10.1021/jp1118184
38. S. Alavi, K. Udachin, and J. A. Ripmeester, Chem.-Eur. J. 16, 1017 (2010). 10.1002/chem.200902351
39. R. Susilo, S. Alavi, I. L. Moudrakovski, P. Englezos, and J. A. Ripmeester, ChemPhysChem 10, 824 (2009). 10.1002/cphc.200900024
40. D. W. Davidson and J. A. Ripmeester, Inclusion Compounds: Physical Properties and Applications (Academic Press, 1984), Vol. 3.
41. N. Bjerrum, Science 115, 385 (1952). 10.1126/science.115.2989.385
42. R. E. Rosenberg, J. Phys. Chem. A 116, 10842 (2012). 10.1021/jp308533b
43. 3F hydrate," Steacie Institute for Molecular Sciences, National Research Council, Canada, (2013).
44. B. Peters, N. E. R. Zimmermann, G. T. Beckham, J. W. Tester, and B. L. Trout, J. Am. Chem. Soc. 130, 17342 (2008). 10.1021/ja802014m
45. S. K. Garg, D. W. Davidson, and J. Ripmeester, J. Mag. Reson. 15, 295 (1974). 10.1016/0022-2364(74)90083-3
46. J. A. Ripmeester, Can. J. Chem.-Rev. Can. Chim. 54, 3677 (1976). 10.1139/v76-529
47. J. A. Ripmeester and C. I. Ratcliffe, J. Struct. Chem. 40, 654 (1999). 10.1007/BF02903442