MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1675-1684

  Plattner, Nuria ^a   Bandi, Tobias ^a   Doll, J D ^b   Freeman, David L ^c   Meuwly, Markus ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

^b BROWN UNIVERSITY   (United States)

^c UNIVERSITY OF RHODE ISLAND   (United States)

Author keywords

Atomistic simulations; Clathrates; Distributed multipoles; Intermolecular forces

Indexed keywords

ACOUSTICS; DISSOCIATION; DYNAMICS; ELECTROSTATICS; FLOW INTERACTIONS; HYDROGEN; METHANE; MOLECULAR DYNAMICS; NONMETALS; QUANTUM CHEMISTRY;

ACOUSTIC MODES; ACOUSTIC REGIONS; ATOMISTIC SIMULATIONS; CLATHRATES; DISTRIBUTED MULTIPOLES; ELECTROSTATIC INTERACTIONS; FORCE FIELDS; INTER-MOLECULAR INTERACTIONS; INTERMOLECULAR FORCES; LATTICE MODES; LONG RANGE ORDERS; LOW FREQUENCIES; MD SIMULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; MULTIPOLE; MULTIPOLES; RADIAL DISTRIBUTION FUNCTION; RADIAL DISTRIBUTION FUNCTIONS; SHORT-RANGE ORDER; SPECTROSCOPIC PROPERTIES; STERIC EFFECTS; STRUCTURAL DIFFERENCES;

DISTRIBUTION FUNCTIONS;

EID: 52149109747     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802314394     Document Type: Article

References (36)

1. E.D. Sloan, Clathrate Hydrate of Natural Gas (Marcel Dekker, New York, 1998).
2. K.A. Kvenvolden, Org. Geochem. 23, 997 (1995).
3. A. Mohammadi, R. Anderson, and B. Tohidi, AIChE J. 51, 2825 (2005).
4. G. Tobie, J. Lunine, and C. Sotin, Nature 440, 61 (2006).
5. K. Baines, P. Drossart, M. Lopez-Valverde, et al., Planet. Space Sci. 54, 1552 (2006).
6. D. Davidson, Y. Handa, C. Ratcliffe, et al., Nature 311, 142 (1984).
7. D. Davidson, M. Desando, S. Gough, et al., Nature 328, 418 (1987).
8. S.L. Miller, in Ices in the Solar System, edited by J. Klinger, D. Benest, A. Dollfus, et al. (Kluwer Academic, Dordrecht, 1985).
9. J. Lunine and D. Stevenson, Astrophys. J. Suppl. Ser. 51, 2825 (2005).
10. J. Tse and M. White, J. Phys. Chem. 92, 5006 (1988).
11. J. Tse, V. Shpakov, V. Murashov, et al., J. Chem. Phys. 107, 9271 (1997).
12. J.S. Tse, M.L. Klein, and I.R. McDonald, J. Phys. Chem. 87, 4198 (1983).
13. N. English and J. Macelroy, J. Comp. Chem. 24, 1569 (2003).
14. H. Jiang, K. Jordan, and C. Taylor, J. Phys. Chem. B 111, 6486 (2007).
15. J. Baumert, C. Gutt, V. Shpakov, et al., Phys. Rev. B 68, 174301 (2003).
16. H. Itoh and K. Kawamura, Ann. NY Acad. Sci. 912, 693 (2000).
17. A.J. Stone and M. Alderton, Mol. Phys. 56, 1047 (1985).
18. A.D. MacKerell Jr, D. Bashford, M. Bellott, et al., J. Phys. Chem. B 102, 3586 (1998).
19. A.J. Stone, The Theory of Intermolecular Forces (Clarendon Press, Oxford, 1996).
20. A.J. Stone, J. Chem. Theor. Comp. 1, 1128 (2005).
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision B.01 (2004).
22. N. Plattner and M. Meuwly, Biophys. J. 94, 2505 (2008).
23. N. Kumagai, K. Kawamura, and T. Yokokawa, Molec. Simul. 12, 177 (1993).
24. C. Burnham, J. Li, and M. Leslie, J. Phys. Chem. B 101, 6192 (1997).
25. D.A. McQuarrie, Statistical Mechanics (University Science Books, Mill Valley, CA, 2000).
26. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
27. M. Meuwly and M. Karplus, J. Chem. Phys. 116, 2572 (2002).
28. S. Lammers and M. Meuwly, J. Phys. Chem. A 111, 1638 (2007).
29. J. Baumert, Ph. D. thesis, Christian-Albrechts University, 2003.
30. P. Ren and J.W. Ponder, J. Phys. Chem. B 108, 13427 (2008).
31. C. Tulk, J. Ripmeester, and D. Klug, Ann. NY Acad. Sci. 912, 859 (2000).
32. M. Aida and M. Dupuis, J. Molec. Struct. 633, 247 (2003).
33. A. Fouqueau and M. Meuwly, J. Chem. Phys. 123, 244308 (2005).
34. C. Burnham, G. Reiter, J. Mayers, et al., PCCP 8, 3966 (2006).
35. X.C. Huang, S. Habershon, and J.M. Bowman, Chem. Phys. Lett. 450, 253 (2008).
36. N. Plattner and M. Meuwly, Chem. Phys. Chem. 9, 1271 (2008).