Abstract
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.
| Original language | English |
|---|---|
| Article number | 114501 |
| Journal | Journal of Chemical Physics |
| Volume | 145 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - Sep 21 2016 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Structure of ionic liquids with cationic silicon-substitutions. / Wu, Boning; Shirota, Hideaki; Lall-Ramnarine, Sharon; Castner, Ed.
In: Journal of Chemical Physics, Vol. 145, No. 11, 114501, 21.09.2016.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structure of ionic liquids with cationic silicon-substitutions
AU - Wu, Boning
AU - Shirota, Hideaki
AU - Lall-Ramnarine, Sharon
AU - Castner, Ed
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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UR - http://www.scopus.com/inward/citedby.url?scp=84988354589&partnerID=8YFLogxK
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 -