A molecular dynamics study of the influence of ionic charge distribution on the dynamics of a molten salt

Journal of Chemical Physics

Volumn 131, Issue 19, 2009, Pages

  Li, Hualin ^a   Kobrak, Mark N ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEX RELATIONSHIPS; IONIC CHARGE; IONIC CHARGE DISTRIBUTION; LIQUID DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; MOLTEN SALT; TRANSLATIONAL DIFFUSION;

DYNAMICS; FUSED SALTS; LIQUIDS; MOLECULAR DYNAMICS; SIMULATORS;

IONIZATION OF LIQUIDS;

EID: 70450277341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3263129     Document Type: Article

References (45)

1. T. Welton, Chem. Rev. 0009-2665 99, 2071 (1999). 10.1021/cr980032t
2. P. Wasserscheid and T. Welton, Ionic Liquids in Synthesis (Wiley-VCH, Mörlenbach, Germany, 2002).
3. C. Cadena, J. L. Anthony, J. K. Shah, T. I. Morrow, J. F. Brennecke, and E. J. Maginn, J. Am. Chem. Soc. 0002-7863 126, 5300 (2004). 10.1021/ja039615x (Pubitemid 38509484)
4. L. A. Blanchard, D. Hancu, E. J. Beckman, and J. F. Brennecke, Nature (London) 0028-0836 399, 28 (1999). 10.1038/19887
5. F. van Rantwijk, R. M. Lau, and R. A. Sheldon, Trends Biotechnol. 0167-7799 21, 131 (2003). 10.1016/S0167-7799(03)00008-8 (Pubitemid 36293770)
6. K. R. Seddon, J. Chem. Technol. Biotechnol. 0268-2575 68, 351 (1997). 10.1002/(SICI)1097-4660(199704)68:4<351::AID-JCTB613>3.0.CO;2-4
7. J. Dupont, R. F. de Souza, and P. A. Z. Suarez, Chem. Rev. (Washington, D.C.) 0009-2665 102, 3667 (2002). 10.1021/cr010338r (Pubitemid 35353956)
8. T. Yan, C. J. Burnham, M. G. Del Pópolo, and G. A. Voth, J. Phys. Chem. B 1089-5647 108, 11877 (2004). 10.1021/jp047619y
9. J. G. Huddleston, A. E. Visser, W. M. Reichert, H. D. Willauer, G. A. Broker, and R. D. Rogers, Green Chem. 1463-9262 3, 156 (2001). 10.1039/b103275p (Pubitemid 33319370)
10. H. Tokuda, K. Hayamizu, K. Ishii, M. A. B. H. Susan, and M. Watanabe, J. Phys. Chem. B 1089-5647 109, 6103 (2005). 10.1021/jp044626d (Pubitemid 40496819)
11. S. M. Urahata and M. C. C. Ribeiro, J. Chem. Phys. 0021-9606 120, 1855 (2004). 10.1063/1.1635356
12. S. M. Urahata and M. C. C. Ribeiro, J. Chem. Phys. 0021-9606 122, 024511 (2005). 10.1063/1.1826035 (Pubitemid 41047713)
13. Y. Wang and G. A. Voth, J. Am. Chem. Soc. 0002-7863 127, 12192 (2005). 10.1021/ja053796g (Pubitemid 41279221)
14. D. R. MacFarlane, S. A. Forsyth, J. Golding, and G. B. Deacon, Green Chem. 1463-9262 4, 444 (2002). 10.1039/b205641k
15. R. A. Mantz and P. C. Trulove, in Ionic Liquids in Synthesis, edited by, P. Wasserscheid, and, T. Welton, (Wiley-VCH, Weinheim, Germany, 2002), pp. 56-68.
16. S. Arzhantsev, N. Ito, M. Heitz, and M. Maroncelli, Chem. Phys. Lett. 0009-2614 381, 278 (2003). 10.1016/j.cplett.2003.09.131
17. M. N. Kobrak and N. Sandalow, in Molten Salts XIV, edited by, R. A. Mantz, (Electrochemical Society, Pennington, NJ, 2006).
18. H. Li, M. Ibrahim, I. Agberemi, and M. N. Kobrak, J. Chem. Phys. 0021-9606 129, 124507 (2008). 10.1063/1.2978378
19. R. Chelli, G. Cardini, and S. Califano, J. Chem. Phys. 0021-9606 107, 8041 (1997). 10.1063/1.475068
20. R. M. Lynden-Bell, I. R. McDonald, and M. L. Klein, Mol. Phys. 0026-8976 48, 1093 (1983). 10.1080/00268978300100781
21. Y. Wang and G. A. Voth, J. Phys. Chem. B 1089-5647 110, 18601 (2006). 10.1021/jp063199w (Pubitemid 44547369)
22. J. N. Canongia-Lopes and A. A. H. Pádua, J. Phys. Chem. B 1089-5647 110, 3330 (2006). 10.1021/jp056006y
23. J. Trull̀s and J. A. Padró, Phys. Rev. B 0163-1829 55, 12210 (1997). 10.1103/PhysRevB.55.12210
24. J. Trull̀s, A. Giró, J. A. Padró, and M. Silbert, Physica A 0378-4371 171, 384 (1991). 10.1016/0378-4371(91)90285-K
25. A. Baranyai, I. Ruff, and R. L. McGreevy, J. Phys. C 0022-3719 19, 453 (1986). 10.1088/0022-3719/19/4/008
26. M. J. L. Sangster and M. Dixon, Adv. Phys. 0001-8732 25, 247 (1976). 10.1080/00018737600101392
27. C. J. Margulis, H. A. Stern, and B. J. Berne, J. Phys. Chem. B 1089-5647 106, 12017 (2002). 10.1021/jp021392u (Pubitemid 35433956)
28. J. K. Shah, J. F. Brennecke, and E. J. Maginn, Green Chem. 1463-9262 4, 112 (2002). 10.1039/b110725a
29. C. G. Hanke, S. L. Price, and R. M. Lynden-Bell, Mol. Phys. 0026-8976 99, 801 (2001). 10.1080/00268970010018981 (Pubitemid 35227709)
30. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN03 (Gaussian, Inc., Pittsburgh, PA, 2003).
31. A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
32. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
33. C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 0192-8651 11, 361 (1990). 10.1002/jcc.540110311
34. W. Smith and T. R. Forester, The DL-POLY2 User Manual (Daresbury Laboratory, Daresbury, England, 2001).
35. T. Forester and W. Smith, Mol. Simul. 0892-7022 13, 195 (1994). 10.1080/08927029408021983
36. C. A. Angell, in Relaxation in Complex Systems, edited by, K. L. Ngai, and, G. B. Wright, (Naval Research Laboratory, Washington, DC, 1984), pp. 3-11.
37. R. K. Wangsness, Electromagnetic Fields, 2nd ed. (Wiley, New York, 1986).
38. S. Arzhantsev, H. Jin, N. Ito, and M. Maroncelli, Chem. Phys. Lett. 0009-2614 417, 524 (2006). 10.1016/j.cplett.2005.10.062 (Pubitemid 43006131)
39. M. C. C. Ribeiro, L. F. C. de Oliveira, and N. S. Goņalves, Phys. Rev. B 0163-1829 63, 104303 (2001). 10.1103/PhysRevB.63.104303
40. N. Balabai, A. Sukharevsky, I. Read, B. Strazisar, M. Kurnikova, R. S. Hartman, R. D. Coalson, and D. H. Waldeck, J. Mol. Liq. 0167-7322 77, 37 (1998). 10.1016/S0167-7322(98)00067-1
41. M. G. Del Pópolo and G. A. Voth, J. Phys. Chem. B 1089-5647 108, 1744 (2004). 10.1021/jp0364699
42. M. N. Kobrak, J. Chem. Phys. 0021-9606 127, 184507 (2007). 10.1063/1.2790425 (Pubitemid 350115931)
43. M. N. Kobrak, J. Chem. Phys. 0021-9606 125, 064502 (2006). 10.1063/1.2227026 (Pubitemid 44239103)
44. R. Amunugama and M. T. Rodgers, Int. J. Mass. Spectrom. 1387-3806 227, 1 (2003). 10.1016/S1387-3806(03)00039-3
45. C. Hanke, A. Johansson, J. Harper, and R. Lynden-Bell, Chem. Phys. Lett. 0009-2614 374, 85 (2003). 10.1016/S0009-2614(03)00703-6 (Pubitemid 36613937)