Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazoliumazide ionic liquids

Journal of Chemical Physics

Volumn 136, Issue 19, 2012, Pages

  Hooper, Justin B ^a   Starovoytov, Oleg N ^b   Borodin, Oleg ^c   Bedrov, Dmitry ^b   Smith, Grant D ^a  

^a Wasatch Molecular Inc   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; BUTYL GROUP; FORCE FIELDS; IMIDAZOLIUM; ION DYNAMICS; ION MOTIONS; LIQUID STATE; MANY-BODY; MOLECULAR DYNAMICS SIMULATIONS;

ALKYLATION; IONIC LIQUIDS; MOLECULAR DYNAMICS;

IONS;

EID: 84861716587     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4718800     Document Type: Article

References (27)

1. Y. H. Joo, H. X. Gao, Y. Q. Zhang, and J. M. Shreeve, Inorg. Chem. 49, 3282 (2010). 10.1021/ic902224t
2. S. D. Chambreau, S. Schneider, M. Rosander, T. Hawkins, C. J. Gallegos, M. F. Pastewait, and G. L. Vaghjiani, J. Phys. Chem. A 112, 7816 (2008). 10.1021/jp8038175
3. O. Borodin, J. Phys. Chem. B 113, 11463 (2009). 10.1021/jp905220k
4. O. Borodin, W. Gorecki, G. D. Smith, and M. Armand, J. Phys. Chem. B 114, 6786 (2010). 10.1021/jp911950q
5. G. D. Smith, O. Borodin, L. Li, H. Kim, Q. Liu, J. E. Bara, D. L. Gin, and R. Nobel, Phys. Chem. Chem. Phys. 10, 6301 (2008). 10.1039/B808303G
6. O. Borodin, G. D. Smith, and H. Kim, J. Phys. Chem. B 113, 4771 (2009). 10.1021/jp810016e
7. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
8. A. Lee, C. K. Law, and A. Makino, Combust. Flame 78, 263 (1989). 10.1016/0010-2180(89)90016-3
9. For information on obtaining the APPLEP forcefield please see http://www.wasatchmolecular.com.
10. B. J. Palmer, J. Comput. Phys. 104, 470 (1993). 10.1006/jcph.1993.1045
11. B. T. Thole, Chem. Phys. 59, 341 (1981). 10.1016/0301-0104(81)85176-2
12. G. J. Martyna, D. J. Tobias, and M. L. Klein, J. Chem. Phys. 101, 4177 (1994). 10.1063/1.467468
13. O. Borodin, G. D. Smith, T. D. Sewell, and D. Bedrov, J. Phys. Chem. B 112, 734 (2008). 10.1021/jp076149f
14. T. D. Sewell, R. Menikoff, D. Bedrov, G. D. Smith, J. Chem. Phys. 119, 7417 (2003). 10.1063/1.1599273
15. S. Schneider, T. Hawkins, M. Rosander, J. Mills, G. Vaghjiani, and S. Chambreau, Inorg. Chem. 47, 6082 (2008). 10.1021/ic8004739
16. Y. O. Andriyko, W. Reischl, and G. E. Nauer, J. Chem. Eng. Data 54, 855 (2009). 10.1021/je800636k
17. B. Dunweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993). 10.1063/1.465445
18. O. Borodin and G. D. Smith, J. Phys. Chem. B 110, 11481 (2006). 10.1021/jp061593o
19. W. Zhao, F. Leroy, B. Heggen, S. Zahn, B. Kirchner, S. Balasubramanian, and F. Muller-Plathe, J. Am. Chem. Soc. 131, 15825 (2009). 10.1021/ja906337p
20. C. Schroder and O. Steinhauser, J. Chem. Phys. 131, 114504 (2009). 10.1063/1.3220069
21. H. Tokuda, K. Hayamizu, K. Ishii, M. Abu Bin Hasan Susan, and M. Watanabe, J. Phys. Chem. B 108, 16593 (2004). 10.1021/jp047480r
22. H. Tokuda, K. Hayamizu, K. Ishii, M. Abu Bin Hasan Susan, and M. Watanabe, J. Phys. Chem. B 109, 6103 (2005). 10.1021/jp044626d
23. H. Tokuda, K. Ishii, M. Abu Bin Hasan Susan, S. Tsuzuki, K. Hayamizu, and M. Watanabe, J. Phys. Chem. B 110, 2833 (2006). 10.1021/jp053396f
24. S. Tsuzuki, W. Shinoda, H. Saito, M. Mikami, H. Tokuda, and M. Watanabe, J. Phys. Chem. B 113, 10641 (2009). 10.1021/jp811128b
25. T. Koddermann, D. Paschek, and R. Ludwig, Chem. Phys. Chem. 8, 2464 (2007). 10.1002/cphc.200700552
26. G. Williams and D. C. Watts, Trans. Far. Soc. 66, 80 (1970). 10.1039/tf9706600080
27. See supplementary material at http://dx.doi.org/10.1063/1.4718800 E-JCPSA6-136-027220 for cationanion and cationcation radial distribution functions as well as X-Ray weighted structure factors.