Ab initio molecular dynamics simulation of a room temperature ionic liquid

Journal of Physical Chemistry B

Volumn 109, Issue 12, 2005, Pages 5895-5902

  Del Pópolo, Mario G ^a   Lynden Bell, Ruth M ^b   Kohanoff, Jorge ^a  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN BONDS; MELTING; MOLECULAR DYNAMICS; NEUTRON SCATTERING; ORGANIC SOLVENTS; POLARIZATION; PROBABILITY DENSITY FUNCTION; PROTONS; REACTION KINETICS;

DIMETHYL IMIDAZOLIUM CHLORIDE (DMIM); IONIC LIQUIDS; LIQUID STRUCTURE; MOLECULAR DYNAMICS SIMULATION;

ORGANIC COMPOUNDS;

EID: 17144387335     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044414g     Document Type: Article

References (34)

1. Rogers, R. D.; Seddon, K. R.; Volkov, S. Green Industrial Applications of Ionic Liquids; NATO Science Series, 2002.
2. Wasserscheid, P., Welton, T., Eds.; Ionic Liquids in Synthesis; Wiley VCH: 2002.
3. Ingram, J. A.; Moog, R. S.; Ito, N.; Biswas, R.; Maroncelli, M. J. Phys. Chem. B 2003, 107, 5926-5932.
4. Giraud, G.; Gordon, C. M.; Dunkin, I. R.; Wynne, K. J. Chem. Phys. 2003, 119, 464-477.
5. Triolo, A.; Russina, O.; Arrighi, V.; Juranyi, F.; Janssen, S.; Gordon, C. M. J. Chem. Phys. 2003, 119, 8549-8557.
6. Cavalcante, A. O.; Ribeiro, M. C. C. J. Chem. Phys. 2003, 119, 8567-8576.
7. Lee, K. M.; Chang, H.-C; Jiang, J.-C.; Lu, L.-C.; Hsiao, C.-J.; Lee, Y.-T.; Lin, S. H.; Lin, I. J. B. J. Chem. Phys. 2004, 120, 8645-8650.
8. Xu, W.; Cooper, E. I.; Angell, C. A. J. Phys. Chem. B 2003, 107, 6170-6178.
9. Hardacre, C.; Holbrey, J. D.; McMath, S. E. J.; Bowron, D. T.; Soper, A. K. J. Chem. Phys. 2003, 118, 273-278.
10. Hardacre, C.; McMath, S. E. J.; Nieuwenhuyzen, M.; Bowron, D. T.; Soper, A. K. J. Phys.: Condens. Matter 2003, 15, S159-S166.
11. Hanke, C. G.; Price, S. L.; Lynden-Bell, R. M. Mol. Phys. 2001, 99, 801-809.
12. de Andrade, J.; Boes, E.; Stassen, H. J. Phys. Chem. B 2002, 106, 3546-3548.
13. de Andrade, J.; Boes, E.; Stassen, H. J. Phys. Chem. B 2002, 106, 13344-13351.
14. Urahata, S. M.; Ribeiro, M. C. C. J. Chem. Phys. 2004, 120, 1855-1863.
15. Margulis, C.; Stern, H.; Berne, B. J. Phys. Chem. B 2002, 106, 12017-12021.
16. Lopes, J. N. C.; Deschamps, J.; Padua, A. A. H. J. Phys. Chem. B 2004, 108, 2038.
17. Yan, T.; Burnham, C. J.; Del Pópolo, M. G.; Voth, G. A. J. Phys. Chem. B 2004, 108, 11877-11881.
18. Shah, J.; Brennecke, J.; Maginn, E. Green Chem. 2002, 4, 112-118.
19. Lynden-Bell, R. M.; Atamas, N. A.; Vasilyuk, A.; Hanke, C. G. Mol. Phys. 2002, 100, 3225-3229.
20. Del Pópolo, M. G.; Voth, G. A. J. Phys. Chem. B 2004, 108, 1744-1752.
21. Hanke, C. G.; Atamas, N. A.; Lynden-Bell, R. M. Green Chem. 2002,4, 107-111.
22. Turner, E. A.; Pye, C. C.; Singer, R. D. J. Phys. Chem. A 2003, 107, 2277-2288.
23. Soper, A. K. Chem. Phys. 1996, 202, 295-306.
24. Soper, A. K. Mol. Phys. 2001, 99, 1503-1516.
25. Soler, J. M.; Artacho, E.; Gale, J.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745-2779.
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
27. Troullier, N.; Martins, J. L. Phys. Rev. B 1991 43, 1993.
28. Hutter, J.; Parrinello, M. Car-Parrinello Code (CPMD) developed by J. Hutter et al. at IBM Zurich Research Laboratory and the group of M. Parrinello at MPI, Stuttgart; Copyright IBM Corp 1990-2004, Copyright MPI fur Festkrperforschung Stuttgart 1997-2001, 2004.
29. Fannin, A. A.; King, L. A.; Levisky, J. A.; Wilkes, J. S. J. Phys. Chem. 1984, 88, 2609-2614.
30. Arduengo, A. J.; Dias, H. V. R.; Harlow, R. L.; Kline, M. J. Am. Chem. Soc. 1992, 114, 5530-5534.
31. Hansen, J.-P.; McDonald, I. R. The Theory of Simple Liquids; Academic Press: 1986.
32. Willock, D. J.; Price, S. L.; Leslie, M.; Catlow, C. R. A. J. Comput. Chem. 1995, 16, 628-647.
33. Desiraju, G. R. Acc. Chem. Res. 2002, 35, 565-573.
34. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: 1997.