Molecular dynamics studies of melting and some liquid-state properties of 1-ethyl-3-methylimidazolium hexafluorophosphate [emim] [PF6]

Journal of Chemical Physics

Volumn 122, Issue 15, 2005, Pages

  Alavi, Saman ^a,b   Thompson, Donald L ^a  

^a UNIVERSITY OF MISSOURI   (United States)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY DENSITY; FREE ENERGY BARRIERS; RADIAL DISTRIBUTION FUNCTIONS; SOLID-STATE SUPERCELLS;

CARBON; CRYSTALLOGRAPHY; DEFECTS; EXTRAPOLATION; FREE ENERGY; FUNCTIONS; IONIC CONDUCTION; MELTING; MOLECULAR DYNAMICS; SOLID STATE DEVICES; THERMODYNAMICS;

PHOSPHATES;

EID: 20844433825     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1880932     Document Type: Article

References (78)

1. T. Welton, Chem. Rev. (Washington, D.C.) 99, 2071 (1999).
2. Ionic Liquids as Green Solvents: Progress and Prospects, ACS Symposium Series 856, edited by, R. D. Rogers, and, K. R. Seddon, (American Chemical Society, Washington, DC, 2003).
3. J. S. Wilkes, Green Chem. 4, 73 (2002).
4. J. Daeges, H. Gleiter, and J. H. Perepezko, Phys. Lett. A 119, 79 (1986).
5. R. W. Cahn, Nature (London) 323, 668 (1986).
6. J. Maddox, Nature (London) 330, 599 (1987).
7. D. Turnbull, in Solid State Physics: Advances in Research and Application, edited by, F. Seitz, and, D. Turnbull, (Academic, New York, 1956), Vol. 3, p. 226.
8. K. F. Kelton, in Solid State Physics: Advances in Research and Application, edited by, H. Ehrenreich, and, D. Turnbull, (Academic, Boston, 1991), Vol. 45, p. 75.
9. A. G. Walton, in Nucleation, A. C. Zettlemoyer, editor (Marcel Dekker, New York, 1969), p. 225.
10. J. W. Christian, Transformations in Metals and Alloys, Part 1: Equilibrium and General Kinetic Theory (Pergammon, Oxford, 1975).
11. K. Lu and Y. Li, Phys. Rev. Lett. 80, 4474 (1998).
12. Z. H. Jin, P. Gumbsch, K. Lu, and E. Ma, Phys. Rev. Lett. 87, 0557031 (2001).
13. S.-N. Luo and T. Ahrens, Appl. Phys. Lett. 82, 1836 (2003).
14. S.-N. Luo, T. Ahrens, T. Çaǧin, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003).
15. P. M. Agrawal, B. M. Rice, and D. L. Thompson, J. Chem. Phys. 118, 9680 (2003).
16. P. M. Agrawal, B. M. Rice, and D. L. Thompson, J. Chem. Phys. 119, 9617 (2003).
17. G. F. Velardez, S. Alavi, and D. L. Thompson, J. Chem. Phys. 119, 6698 (2003).
18. G. F. Velardez, S. Alavi, and D. L. Thompson, J. Chem. Phys. 120, 9151 (2004).
19. M. de Koning, A. Antonelli, and S. Yip, J. Chem. Phys. 115, 11025 (2001).
20. J. G. Dash, Rev. Mod. Phys. 71, 1737 (1999).
21. L. Zhang, Z. H. Jin, L. H. Zhang, M. L. Sui, and K. Lu, Phys. Rev. Lett. 85, 1484 (2000).
22. J. R. Morris, C. Z. Wang, K. M. Ho, and C. T. Chan, Phys. Rev. B 49, 3109 (1994).
23. A. B. Belonoshko, R. Ahuja, and B. Johansson, Phys. Rev. Lett. 84, 3638 (2000).
24. J. R. Morris and X. Song, J. Chem. Phys. 116, 9352 (2002).
25. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984).
26. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 2000).
27. J. F. Lutsko, D. Wolf, S. R. Phillpot, and S. Yip, Phys. Rev. B 40, 2841 (1989).
28. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner, and H. Huber, Chem. Phys. 224, 253 (1997).
29. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner, and H. Huber, J. Chem. Phys. 108, 4107 (1998).
30. A. A. Fannin, Jr., D. A. Floreani, L. A. King, J. Phys. Chem. 88, 2614 (1984).
31. C. K. Larive, M. Lin, B. Piersma, and W. R. Carper, J. Phys. Chem. 99, 12409 (1995).
32. J. G. Huddleston, A. E. Vissar, W. M. Reichert, H. D. Willauer, G. A. Broker, and R. D. Rogers, Green Chem. 3, 156 (2001).
33. A. Noda, K. Hayamizu, and M. Watanabe, J. Phys. Chem. B 105, 4603 (2001).
34. J. de Andrade, E. S. Böes, and H. Stassen, J. Phys. Chem. B 106, 13344 (2002).
35. S. Takahashi, K. Suzuya, S. Kohara, N. Koura, L. A. Curtiss, and M.-L. Saboungi, Z. Phys. Chem. (Munich) 209, 209 (1999).
36. T. I. Morrow and E. J. Maginn, J. Phys. Chem. B 106, 12807 (2002);
37. T. I. Morrow and E. J. Maginn, J. Phys. Chem. B 107, 9160 (2003).
38. C. G. Hanke, S. L. Price, and R. M. Lynden-Bell, Mol. Phys. 99, 801 (2001).
39. W. D. Cornell, P. Cieplak, C. L. Bayly, J. Am. Chem. Soc. 117, 5179 (1995).
40. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996).
41. A. D. MacKerell, Jr., D. Bashford, M. Bellott, J. Phys. Chem. B 102, 3586 (1998).
42. S. L. Mayo, B. D. Olafson, and W. A. Goddard III, J. Phys. Chem. 94, 8897 (1990).
43. J. de Andrade, E. S. Böes, and H. Stassen, J. Phys. Chem. B 106, 3546 (2002).
44. C. J. Margulis, H. A. Stern, and B. J. Berne, J. Phys. Chem. B 106, 12017 (2002).
45. J. K. Shah, J. F. Brennecke, and E. J. Maginn, Green Chem. 4, 112 (2002).
46. Z. Gu and J. F. Brennecke, J. Chem. Eng. Data 47, 339 (2002).
47. S. M. Urahata and M. C. C. Ribeiro, J. Chem. Phys. 120, 1855 (2004).
48. V. Znamenskiy and M. N. Kobrak, J. Phys. Chem. B 108, 1072 (2004).
49. S. R. Mente and M. Maroncelli, J. Phys. Chem. B 103, 7704 (1999).
50. J. N. Canongia Lopes, J. Deschamps, and A. A. H. Pádua, J. Phys. Chem. B 108, 2038 (2004).
51. D. E. Williams and T. L. Starr, Comput. Chem. (Oxford) 1, 173 (1977).
52. C. G. Hanke, A. Johnsson, J. B. Harper, and R. M. Lynden-Bell, Chem. Phys. Lett. 374, 85 (2003).
53. C. G. Hanke, N. A. Atamas, and R. M. Lynden-Bell, Green Chem. 4, 107 (2002).
54. R. M. Lynden-Bell, N. A. Atamas, A. Vasilyuk, and C. G. Hanke, Mol. Phys. 100, 3225 (2002).
55. M. G. Del Pópolo and G. A. Voth, J. Phys. Chem. B 108, 1744 (2004).
56. T. Yan, C. J. Burnham, M. G. Del Pópolo, and G. A. Voth, J. Phys. Chem. B 108, 11877 (2004).
57. K. R. Seddon, A. Stark, and M.-J. Torres, in Clean Solvents: Alternative Media for Chemical Reactions and Processing, ACS Symposium Series 818, edited by, M. Abraham, and, L. Moens, (American Chemical Society, Washington, DC, 2002).
58. J. Fuller, R. T. Carlin, H. C. de Long, and D. Haworth, J. Chem. Soc., Chem. Commun., 299 (1994).
59. T. R. Forester, and, W. Smith, editors, DLPOLY 2.10, CCLRC, Daresbury Laboratory, Cheshire, UK, 1995.
60. S. Noś, J. Chem. Phys. 81, 511 (1984).
61. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
62. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 78, 533 (1993).
63. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
64. D. C. Rapaport, The Art of Molecular Dynamics Simulation (Cambridge University Press, Cambridge, 1995).
65. K. D. Gibson and H. A. Scheraga, J. Phys. Chem. 99, 3752 (1995).
66. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).
67. D. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976).
68. J. M. Haile, Molecular Dynamics Simulation: Elementary Methods, 1st ed. (Wiley, New York, 1992).
69. J. M. Prausnitz, R. N. Lichtenthaler, and E. G. de Azevedo, Molecular Thermodynamics of Fluid Phase Equilibria, 3rd ed. (Prentice-Hall, Upper Saddle River, NJ, 1999).
70. A. F. M. Barton, Handbook of Solubility Parameters and other Cohesive Parameters (CRC, Boca Raton, FL, 1983).
71. J. H. Hildebrand and R. L. Scott, Regular Solutions (Prentice-Hall, Englewood Cliffs, NJ, 1962).
72. Handbook of Chemistry and Physics, 80th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL, 1999).
73. J. B. Kaelberer and R. D. Etters, J. Chem. Phys. 66, 3233 (1977);
74. R. S. Berry, J. Jellinek, and G. Natanson, Phys. Rev. A 30, 919 (1984);
75. Y. J. Lee, E. K. Lee, S. Kim, and R. M. Nieminen, Phys. Rev. Lett. 86, 999 (2001);
76. Y. Zhou, M. Karplus, K. D. Ball, and R. S. Berry, J. Chem. Phys. 116, 2323 (2002);
77. J. Westergren, S. Nordholm, and A. Rośen, Phys. Chem. Chem. Phys. 5, 136 (2003);
78. P. Shah, S. Roy, and C. Chakravarty, J. Chem. Phys. 118, 10671 (2003).