Abstract
We report the combined results of computational and x ray scattering studies of amorphous methyltributylammonium bis(trifluoromethylsulfonyl)amide as a function of temperature. These studies included the temperature range for the normal isotropic liquid, a deeply supercooled liquid and the glass. The low q peaks in the range from 0.3 to 1.5 Å -1 in the structure function of this liquid can be properly accounted for by correlations between first and second nearest neighbors. The lowest q peak can be assigned to real space correlations between ions of the same charge, while the second peak arises mostly from nearest neighbors of opposite charge. Peaks at larger q values are mostly intramolecular in nature. While our simulated structure functions provide an excellent match to our experimental results and our experimental findings agree with previous studies reported for this liquid, the prior interpretation of the experimental data in terms of an interdigitated smectic A phase is not supported by our simulations. In this work, we introduce a set of general theoretical partitions of real and reciprocal space correlations that allow for unambiguous analysis of all intra- and interionic contributions to the structure function and coherent scattering intensity. We find that the intermolecular contributions to the x ray scattering intensity are dominated by the anions and cross terms between cations and anions for this ionic liquid.
| Original language | English |
|---|---|
| Article number | 064501 |
| Journal | Journal of Chemical Physics |
| Volume | 134 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - Feb 14 2011 |
Fingerprint
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
- Medicine(all)
Cite this
Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide : X ray scattering and simulations. / Santos, Cherry S.; Annapureddy, Harsha V R; Murthy, N. Sanjeeva; Kashyap, Hemant K.; Castner, Ed; Margulis, Claudio J.
In: Journal of Chemical Physics, Vol. 134, No. 6, 064501, 14.02.2011.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Temperature-dependent structure of methyltributylammonium bis(trifluoromethylsulfonyl)amide
T2 - X ray scattering and simulations
AU - Santos, Cherry S.
AU - Annapureddy, Harsha V R
AU - Murthy, N. Sanjeeva
AU - Kashyap, Hemant K.
AU - Castner, Ed
AU - Margulis, Claudio J.
PY - 2011/2/14
Y1 - 2011/2/14
N2 - We report the combined results of computational and x ray scattering studies of amorphous methyltributylammonium bis(trifluoromethylsulfonyl)amide as a function of temperature. These studies included the temperature range for the normal isotropic liquid, a deeply supercooled liquid and the glass. The low q peaks in the range from 0.3 to 1.5 Å -1 in the structure function of this liquid can be properly accounted for by correlations between first and second nearest neighbors. The lowest q peak can be assigned to real space correlations between ions of the same charge, while the second peak arises mostly from nearest neighbors of opposite charge. Peaks at larger q values are mostly intramolecular in nature. While our simulated structure functions provide an excellent match to our experimental results and our experimental findings agree with previous studies reported for this liquid, the prior interpretation of the experimental data in terms of an interdigitated smectic A phase is not supported by our simulations. In this work, we introduce a set of general theoretical partitions of real and reciprocal space correlations that allow for unambiguous analysis of all intra- and interionic contributions to the structure function and coherent scattering intensity. We find that the intermolecular contributions to the x ray scattering intensity are dominated by the anions and cross terms between cations and anions for this ionic liquid.
AB - We report the combined results of computational and x ray scattering studies of amorphous methyltributylammonium bis(trifluoromethylsulfonyl)amide as a function of temperature. These studies included the temperature range for the normal isotropic liquid, a deeply supercooled liquid and the glass. The low q peaks in the range from 0.3 to 1.5 Å -1 in the structure function of this liquid can be properly accounted for by correlations between first and second nearest neighbors. The lowest q peak can be assigned to real space correlations between ions of the same charge, while the second peak arises mostly from nearest neighbors of opposite charge. Peaks at larger q values are mostly intramolecular in nature. While our simulated structure functions provide an excellent match to our experimental results and our experimental findings agree with previous studies reported for this liquid, the prior interpretation of the experimental data in terms of an interdigitated smectic A phase is not supported by our simulations. In this work, we introduce a set of general theoretical partitions of real and reciprocal space correlations that allow for unambiguous analysis of all intra- and interionic contributions to the structure function and coherent scattering intensity. We find that the intermolecular contributions to the x ray scattering intensity are dominated by the anions and cross terms between cations and anions for this ionic liquid.
UR - http://www.scopus.com/inward/record.url?scp=79951789754&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79951789754&partnerID=8YFLogxK
U2 - 10.1063/1.3526958
DO - 10.1063/1.3526958
M3 - Article
VL - 134
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 6
M1 - 064501
ER -