Molecular-dynamics study of structure II hydrogen clathrates

Journal of Chemical Physics

Volumn 123, Issue 2, 2005, Pages

  Alavi, Saman ^a   Ripmeester, J A ^a   Klug, D D ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN CLATHRATES; QUADRUPOLE OCCUPANCY; TETRAHYDROFURAN (THF); UNIT CELLS;

COMPUTER SIMULATION; CRYSTAL LATTICES; CRYSTALLIZATION; ELECTRONS; FUNCTIONS; FURAN RESINS; MOLECULAR DYNAMICS; WATER; X RAY POWDER DIFFRACTION;

HYDROGEN;

EID: 23444441772     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1953577     Document Type: Article

References (29)

1. W. L. Mao, H.-K. Mao, A. F. Goncharov, Science 297, 2247 (2002).
2. Yu. A. Dyadin, E. G. Larianov, A. Yu. Manakov, F. V. Zhurkov, E. Ya. Aladko, T. V. Mikina, and V. Yu. Komarov, Mendeleev Commun. 171 (1999).
3. W. L. Mao and H.-K. Mao, Proc. Natl. Acad. Sci. U.S.A. 101, 708 (2003).
4. K. A. Lokshin, Y. Zhao, D. He, W. L. Mao, H.-K. Mao, R. J. Hemley, M. V. Lobanov, and M. Greenblatt, Phys. Rev. Lett. 93, 125503 (2004).
5. 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 306, 469 (2004).
6. S. Patchkovskii and J. S. Tse, Proc. Natl. Acad. Sci. U.S.A. 100, 14645 (2003).
7. T. C. Mak and R. K. McMullan, J. Chem. Phys. 42, 2732 (1964).
8. H. Tanaka, T. Nakatsuka, and K. Koga, J. Chem. Phys. 121, 5488 (2004).
9. B. Chazallon and W. F. Kuhs, J. Chem. Phys. 117, 308 (2002).
10. E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1352078 114, 5745 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1415496 115, 10500 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 117, 6636 (2002).
11. E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1352078 114, 5745 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1415496 115, 10500 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 117, 6636 (2002).
12. E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1352078 114, 5745 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 0021-9606 10.1063/1.1415496 115, 10500 (2001); E. P. van Klaveren, J. P. J. Michels, J. A. Schouten, D. D. Klug, and J. S. Tse, J. Chem. Phys. 117, 6636 (2002).
13. H. Itoh, J. S. Tse, and K. Kawamura, J. Chem. Phys. 115, 9414 (2001).
14. S. Sasaki, S. Hori, T. Kume, and H. Shimizu, J. Chem. Phys. 118, 7892 (2003).
15. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
16. CRC Handbook of Chemistry and Physics, 83rd ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 2002).
17. D. E. Stogryn and A. P. Stogryn, Mol. Phys. 0026-8976 11, 371 (1966); A. D. Buckingham, R. L. Disch, and D. A. Dunmuir, J. Am. Chem. Soc. 90, 3104 (1968).
18. D. E. Stogryn and A. P. Stogryn, Mol. Phys. 0026-8976 11, 371 (1966); A. D. Buckingham, R. L. Disch, and D. A. Dunmuir, J. Am. Chem. Soc. 90, 3104 (1968).
19. I. F. Silvera and V. V. Goldman, J. Chem. Phys. 69, 4209 (1978).
20. S. Noś, J. Chem. Phys. 81, 511 (1984).
21. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
22. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 78, 533 (1993).
23. DLPOLY 2.14, edited by, T. R. Forester, and, W. Smith, (CCLRC, Daresbury Laboratory, 1995).
24. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 2000).
25. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science, Oxford, 1987).
26. D. C. Rapaport, The Art of Molecular Dynamics Simulation, (Cambridge University Press, Cambridge, 1995).
27. A. Rahman and F. H. Stillinger, J. Chem. Phys. 57, 4009 (1972).
28. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 7, 515 (1933).
29. D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976).