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Molecular Dynamics Simulations of Ionic Liquids: Influence of Polarization on IL Structure and Ion Transport

Published online by Cambridge University Press:  01 February 2011

Oleg Borodin
Oleg Borodin*
Affiliation:
[email protected], Wasatch Molecular Inc. & University of Utah, Materials Science & Eng, MATERIALS SCIENCES & ENGINEERING DEPT., 122 S CENTRAL CAMPUS DR RM 304, SALT LAKE CITY,, UT, 84112-0560, United States
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Abstract

Many-body polarizable force field has been developed and validated for a wide class of ionic liquids. Classical molecular dynamics (MD) simulations have been performed on 29 ionic liquids. This presentation will focus on ability of developed force fields to predict condensed phase properties and on understanding the influence of many-body polarizable interactions on the ionic liquid structure and transport.

Keywords

simulationenergetic materialliquid
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1082: Symposium Q – Ionic Liquids in Materials Synthesis and Application , 2008 , 1082-Q06-04
Copyright
Copyright © Materials Research Society 2008

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References

REFERENCES

1. Seki, S.; Kobayashi, Y.; Miyashiro, H.; Ohno, Y.; Usami, A.; Mita, Y.; Watanabe, M.; Terada, N. Chemical Communications 2006, 544.Google Scholar
2. Shin, J. H.; Henderson, W. A.; Passerini, S. Electrochemistry Communications 2003, 5, 1016.Google Scholar
3. Garcia, B.; Lavallee, S.; Perron, G.; Michot, C.; Armand, M. Electrochimica Acta 2004, 49, 4583.Google Scholar
4. Galinski, M.; Lewandowski, A.; Stepniak, I. Electrochimica Acta 2006, 51, 5567.Google Scholar
5. Forsyth, S. A.; Pringle, J. M.; MacFarlane, D. R. Australian Journal of Chemistry 2004, 57, 113.Google Scholar
6. Ding, J.; Zhou, D.; Spinks, G.; Wallace, G.; Forsyth, S.; Forsyth, M.; MacFarlane, D., Use of Ionic Liquids as Electrolytes in Electromechanical Actuator Systems Based on Inherently Conducting Polymers. In Chem. Mater., 2003; Vol. 15, pp 2392.Google Scholar
7. Huang, X. H.; Margulis, C. J.; Li, Y. H.; Berne, B. J. Journal of the American Chemical Society 2005, 127, 17842.Google Scholar
8. Tokuda, H.; Tabata, S. I.; Susan, M. A. B. H.; Hayamizu, K.; Watanabe, M. Journal of Physical Chemistry B 2004, 108, 11995.Google Scholar
9. Tokuda, H.; Hayamizu, K.; Ishii, K.; Hasan, Abu Bin Susan, M.; Watanabe, M. Journal of Physical Chemistry B 2004, 108, 16593.Google Scholar
10. Slattery, J. M.; Daguenet, C.; Dyson, P. J.; Schubert, T. J. S.; Krossing, I. Angewandte Chemie-International Edition 2007, 46, 5384.Google Scholar
11. Tokuda, H.; Hayamizu, K.; Ishii, K.; Susan, M. A. B. H.; Watanabe, M. J. Phys. Chem. B 2005, 109, 6103.Google Scholar
12. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 6279.Google Scholar
13. Pierce, F.; Tsige, M.; Borodin, O.; Perahia, D.; Grest, G. S. J. Chem. Phys. 2008, 128, 214903.Google Scholar
14. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 6293.Google Scholar
15. Borodin, O.; Smith, G. D. J. Phys. Chem. B 2006, 110, 11481.Google Scholar
16. Borodin, O.; Smith, G. D.; Fan, P. J. Phys. Chem. B 2006, 110, 22773.Google Scholar
17. Borodin, O.; Smith, G. D.; Geiculescu, O.; Creager, S. E.; Hallac, B.; DesMarteau, D. J. Phys. Chem. B 2006, 110, 24266.Google Scholar
18. Borodin, O.; Smith, G. D.; Henderson, W. J. Phys. Chem. B 2006, 110, 16879 Google Scholar
19. Shiflett, M. B.; Yokozeki, A. J. Chem. Eng. Data 2007, 52, 1302.Google Scholar
20. Tokuda, H.; Hayamizu, K.; Ishii, K.; Hasan, Abu Bin Susan, M.; Watanabe, M. J. Phys. Chem. B 2004, 108, 16593.Google Scholar
21. Harris, K. R.; Kanakubo, M.; Woolf, L. A. J. Chem. Eng. Data 2007, 52, 1080.Google Scholar
22. Gardas, R. L.; Freire, M. G.; Carvalho, P. J.; Marrucho, I. M.; Fonseca, I. M. A.; Ferreira, A. G. M.; Coutinho, J. A. P. Journal of Chemical and Engineering Data 2007, 52, 1881.Google Scholar
23. Bazito, F. F. C.; Kawano, Y.; Torresi, R. M. Electrochimica Acta 2007, 52, 6427.Google Scholar
24. Seddon, K. R.; Stark, A.; Torres, M. J. Clean Solvents 2002, 819, 34.Google Scholar
25. Zhou, Z. B.; Matsumoto, H.; Tatsumi, K. Chemphyschem 2005, 6, 1324.Google Scholar
26. Yoshida, Y.; Baba, O.; Saito, G. Journal of Physical Chemistry B 2007, 111, 4742.Google Scholar
27. Yoshida, Y.; Muroi, K.; Otsuka, A.; Saito, G.; Takahashi, M.; Yoko, T. Inorganic Chemistry 2004, 43, 1458.Google Scholar
28. Smith, G. D.; Borodin, O.; Li, L.; Kim, H.; Liu, Q.; Bara, J. E.; Jin, D. L. Phys. Chem. Chem. Phys. (2008, in press).Google Scholar
29. Nicotera, I.; Oliviero, C.; Henderson, W. A.; Appetecchi, G. B.; Passerini, S. J Phys Chem B 2005, 109, 22814.Google Scholar
30. MacFarlane, D. R.; Meakin, P.; Sun, J.; Amini, N.; Forsyth, M. Journal of Physical Chemistry B 1999, 103, 4164.Google Scholar
31. Tokuda, H.; Ishii, K.; Susan, M. A. B. H.; Tsuzuki, S.; Hayamizu, K.; Watanabe, M. Journal of Physical Chemistry B 2006, 110, 2833.Google Scholar
32. Tsunashima, K.; Sugiya, M. Electrochemistry Communications 2007, 9, 2353.Google Scholar
33. Zhou, Z. B.; Matsumoto, H.; Tatsumi, K. Chemistry-a European Journal 2006, 12, 2196.Google Scholar
34. Gu, Z. Y.; Brennecke, J. F. Journal of Chemical and Engineering Data 2002, 47, 339.Google Scholar
35. Leong, T.-I.; Sun, I. W.; Deng, M.-J.; Wu, C.-M.; Chen, P.-Y. Journal of The Electrochemical Society 2008, 155, F55.Google Scholar
36. Hayamizu, K.; Aihara, Y.; Nakagawa, H.; Nukuda, T.; Price, W. S. J Phys Chem B 2004, 108, 19527.Google Scholar