TY - JOUR
T1 - Structure of ionic liquids with cationic silicon-substitutions
AU - Wu, Boning
AU - Shirota, Hideaki
AU - Lall-Ramnarine, Sharon
AU - Castner, Edward W.
N1 - Funding Information:
We gratefully acknowledge support for this work from the NSF through Grant No. CHE-1362272 to Rutgers. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We especially thank the scientists at APS Sector 11, Dr. Olaf J. Borkiewicz, Kevin A. Beyer, and Dr. Karena W. Chapman, for their help in X-ray data gathering. We also thank Professor Claudio J. Margulis, Dr. Juan Carlos Araque, and Mr. Changhui Xu at the University of Iowa for helpful discussions and shared access to computational resources.
PY - 2016/9/21
Y1 - 2016/9/21
N2 - Significantly lower viscosities result when a single alkyl carbon is replaced by a silicon atom on the side chain of an ionic liquid cation. To further explore this effect, we compare liquid structure factors measured using high-energy X-ray scattering and calculated using molecular dynamics simulations. Four ionic liquids are studied that each has a common anion, bis(trifluoromethylsulfonyl)amide (NTf 2 -). The four cations for this series of NTf 2 - -anion ionic liquids are 1-methyl-3-trimethylsilylmethylimidazolium (Si-mim+), 1-methyl-3-neopentylimidazolium (C-mim+), 1-methyl-3-pentamethyldisiloxymethylimidazolium (SiOSi-mim+), and 1-methyl-1-trimethylsilylmethylpyrrolidinium (Si-pyrr+). To achieve quantitative agreement between the structure factors measured using high-energy X-ray scattering and molecular dynamics simulations, new transferable parameters for silicon were calibrated and added to the existing force fields.
AB - Significantly lower viscosities result when a single alkyl carbon is replaced by a silicon atom on the side chain of an ionic liquid cation. To further explore this effect, we compare liquid structure factors measured using high-energy X-ray scattering and calculated using molecular dynamics simulations. Four ionic liquids are studied that each has a common anion, bis(trifluoromethylsulfonyl)amide (NTf 2 -). The four cations for this series of NTf 2 - -anion ionic liquids are 1-methyl-3-trimethylsilylmethylimidazolium (Si-mim+), 1-methyl-3-neopentylimidazolium (C-mim+), 1-methyl-3-pentamethyldisiloxymethylimidazolium (SiOSi-mim+), and 1-methyl-1-trimethylsilylmethylpyrrolidinium (Si-pyrr+). To achieve quantitative agreement between the structure factors measured using high-energy X-ray scattering and molecular dynamics simulations, new transferable parameters for silicon were calibrated and added to the existing force fields.
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U2 - 10.1063/1.4962257
DO - 10.1063/1.4962257
M3 - Article
AN - SCOPUS:84988354589
VL - 145
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 11
M1 - 114501
ER -