Publication Type |
Journal Article |
School or College |
College of Engineering |
Department |
Materials Science & Engineering |
Creator |
Smith, Grant D. |
Other Author |
Hooper, Justin B.; Starovoytov, Oleg N.; Borodin, Oleg; Bedrov, Dmitry |
Title |
Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids |
Date |
2012-01-01 |
Description |
Atomistic molecular dynamics simulations were performed on 1-butyl-3-methyl-imidazolium azide [bmim][N3], 1-butyl-2,3-dimethylimidazolium azide [bmmim][N3], and 1-butynyl-3-methylimidazolium azide [bumim][N3] ionic liquids. The many-body polarizable APPLE&P force field was augmented with parameters for the azide anion and the bumim cation. Good agreement between the experimentally determined and simulated crystal structure of [bumim][N3] as well as the liquid-state density and ionic conductivity of [bmmim][N3] were found. Methylation of bmim (yielding bmmim) resulted in dramatic changes in ion structuring in the liquid and slowing of ion motion. Conversely, replacing the butyl group of bmim with the smaller 2-butynyl group resulted in an increase of ion dynamics. |
Type |
Text |
Publisher |
American Institute of Physics (AIP) |
Volume |
136 |
Issue |
19 |
First Page |
194506-1 |
Last Page |
194506-7 |
Dissertation Institution |
University of Utah |
Language |
eng |
Bibliographic Citation |
Hooper, J. B., Starovoytov, O. N., Borodin, O., Bedrov, D., & Smith, G. D. (2012). Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids. Journal of Chemical Physics, 136(19), 194506-1-194506-7. |
Rights Management |
(c)American Institute of Physics. The following article appeared in Hooper, J. B., Starovoytov, O. N., Borodin, O., Bedrov, D., & Smith, G. D. (2012). Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids. Journal of Chemical Physics, 136(19)2012. and may be found at (URL/link for published article abstract). |
Format Medium |
application/pdf |
Format Extent |
1,020,505 bytes |
Identifier |
uspace,17461 |
ARK |
ark:/87278/s6bc4h8q |
Setname |
ir_uspace |
ID |
707958 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6bc4h8q |