Molecular-dynamics and first-principles calculations of raman spectra and molecular and electronic structure of hydrogen clusters in hydrogen clathrate hydrate

Journal of Physical Chemistry C

Volumn 114, Issue 49, 2010, Pages 21042-21050

  Wang, Jianwei ^a   Lu, Hailong ^b   Ripmeester, John A ^b   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CLATHRATE HYDRATE; CONFINEMENT EFFECTS; ELECTRON DENSITIES; ELECTRON SHARING; ELECTROSTATIC POTENTIALS; EMPIRICAL POTENTIALS; EXCHANGE AND CORRELATION; FIRST-PRINCIPLES CALCULATION; GASPHASE; HYBRID DENSITY; HYDROGEN CLATHRATES; HYDROGEN CLUSTERS; HYDROGEN MOLECULE; MOLECULAR DYNAMICS SIMULATIONS; MOVING AVERAGES; NORMAL MODE ANALYSIS; RAMAN PEAK; RAMAN SHIFT; RAMAN SPECTRA; STRETCHING MODES; STRUCTURAL CONFIGURATIONS; VIBRATIONAL COUPLINGS; WATER CAGE; WATER MOLECULE; WATER OXYGEN ATOMS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDRATION; MOLECULES; OXYGEN; RAMAN SCATTERING; RAMAN SPECTROSCOPY; STRUCTURAL ANALYSIS;

HYDROGEN;

EID: 78650278306     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp106788u     Document Type: Article

References (54)

1. Mao, W. L.; Mao, H.-K.; Goncharov, A. F. Science 2002, 297, 2247-2249
2. Patchkovskii, S.; Tse, J. S. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 14645-14650
3. Lee, H.; Lee, J.-W.; Kim, D. Y. Nature 2005, 434, 743-746
4. Strobel, T. A.; Taylor, C. J.; Hester, K. C. J. Phys. Chem. B 2006, 110, 17121-17125
5. Struzhkin, V. V.; Militzer, B.; Mao, W. L. Chem. Rev. 2007, 107, 4133-4151
6. Lokshin, K. A.; Zhao, Y. S.; He, D. W. Phys. Rev. Lett. 2004, 93, 125503
7. Alavi, S.; Ripmeester, J. A.; Klug, D. D. J. Chem. Phys. 2005, 123 024507
8. Sebastianelli, F.; Xu, M.; BaCic, Z. J. Chem. Phys. 2008, 129, 244706-244709
9. Ogata, K.; Hashimoto, S.; Sugahara, T. Chem. Eng. Sci. 2008, 63, 5714-5718
10. Inerbaev, T. M.; Belosludov, V. R.; Belosludov, R. V. Comput. Mater. Sci. 2006, 36, 229-233
11. Sebastianelli, F.; Xu, M. Z.; Elmatad, Y. S. J. Phys. Chem. C 2007, 111, 2497-2504
12. Papadimitriou, N. I.; Tsimpanogiannis, I. N.; Papaioannou, A. T. J. Phys. Chem. C 2008, 112, 10294-10302
13. Alavi, S.; Klug, D. D.; Ripmeester, J. A. J. Chem. Phys. 2008, 128 064506
14. Giannasi, A.; Celli, M.; Ulivi, L. J. Chem. Phys. 2008, 129 084705-084710
15. Strobel, T. A.; Sloan, E. D.; Koh, C. A. J. Chem. Phys. 2009, 130 014506-014510
16. Florusse, L. J.; Peters, C. J.; Schoonman, J. Science 2004, 306, 469-471
17. Kirchner, M. T.; Boese, R.; Billups, W. E. J. Am. Chem. Soc. 2004, 126, 9407-9412
18. van der Spoel, D.; Lindahl, E.; Hess, B.; et al. Gromacs user manual version 3.3; University of Groningen, 2005; www.gromacs.org.
19. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; et al. Interaction models for water in relation to protein hydration. In Intermolecular Forces; Pullman, B., Ed.; Riedel: Dordrecht, 1981; pp 331 - 342.
20. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
21. Silvera, I. F.; Goldman, V. V. J. Chem. Phys. 1978, 69, 4209-4213
22. Essmann, U.; Perera, L.; Berkowitz, M. L. J. Chem. Phys. 1995, 103, 8577-8593
23. Allen, M. P.; Tildesley, D. J. Computer simulation of liquids; Clarendon Press: Oxford., 1987.
24. Frenkel, D.; Smit, B. Understanding Molecular Simulation from algorithms to applications; Academic Press: New York, 2002.
25. Wang, J. W.; Kalinichev, A. G.; Kirkpatrick, R. J. Chem. Mater. 2001, 13, 145-150
26. Wang, J.; Kalinichev, A. G.; Amonette, J. E. Am. Mineral. 2003, 88, 398-409
27. Kirkpatrick, R. J.; Kalinichev, A. G.; Wang, J. W. Mineral. Mag. 2005, 69, 289-308
28. Kirkpatrick, R. J.; Kalinichev, A. G.; Wang, J. W.; et al. Molecular modeling of the vibrational spectra of interlayer and surface species of layered double hydroxides. In Application of Vibrational Spectroscopy to Clay Minerals and Layered Double Hydroxides; Kloprogge, J. T., Ed.; The Clay Mineral Society: Aurora, CO, 2005; Vol. 13; pp 239 - 285.
29. Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J. Geochim. Cosmochim. Acta 2006, 70, 562-582
30. Wang, J.; Rustad, J. R.; Casey, W. H. Inorg. Chem. 2007, 46, 2962-2964
31. Kalinichev, A. G.; Wang, J. W.; Kirkpatrick, R. J. Cem. Concr. Res. 2007, 37, 337-347
32. Wang, J.; Kalinichev, A. G.; Kirkpatrick, R. J. J. Phys. Chem. C 2009, 113, 11077-11085
33. Vreven, T.; Morokuma, K. J. Comput. Chem. 2000, 21, 1419-1432
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03 online manual; Gaussian, Inc.: Wallingford, CT, 2003.
35. Foresman, J. B. Exploring chemistry with electronic structure methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
36. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
37. Strobel, T. A.; Koh, C. A.; Sloan, E. D. Fluid Phase Equilib. 2007, 261, 382-389
38. Wang, J.; Lu, H.; Ripmeester, J. A. J. Am. Chem. Soc. 2009, 131, 14132-14133
39. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111, 11683-11700
40. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391-399
41. Lu, H.; Wang, J.; Liu, C.; et al. Manuscript in preparation.
42. Kazansky, V. B.; Jentoft, F. C.; Karge, H. G. J. Chem. Soc., Faraday Trans. 1998, 94, 1347
43. Huber, T. E.; Huber, C. A. Phys. Rev. Lett. 1987, 59, 1120 LP-1123
44. Subramanian, S.; Sloan, E. D. J. Phys. Chem. B 2002, 106, 4348-4355
45. Greathouse, J. A.; Cygan, R. T.; Simmons, B. A. J. Phys. Chem. B 2006, 110, 6428-6431
46. Buckingham, A. D. Proc. R. Soc. London, Ser. A 1958, 248, 169
47. Sum, A. K.; Burruss, R. C.; Sloan, E. D. J. Phys. Chem. B 1997, 101, 7371-7377
48. Mao, H.-K.; Hemley, R. J. Rev. Mod. Phys. 1994, 66, 671
49. van Kranendonk, J. Solid hydrogen; Plenum: New York, 1983.
50. Hirai, H.; Ohno, S.; Kawamura, T. J. Phys. Chem. C 2007, 111, 312-315
51. Machida, S.-i.; Hirai, H.; Kawamura, T. J. Chem. Phys 2008, 129, 224505-224505
52. Mak, T. C. W.; McMullan, R. K. J. Chem. Phys. 1965, 42, 2732-2737
53. Ishmaev, S. N.; Sadikov, I. P.; Chernyshev, A. A. J. Exp. Theor. Phys. 1983, 84, 394
54. Greathouse, J. A.; Cygan, R. T.; Bradshaw, R. W. J. Phys. Chem. C 2007, 111, 16787-16795