Structure of ionic liquids with cationic silicon-substitutions

Boning Wu, Hideaki Shirota, Sharon Lall-Ramnarine, Edward W. Castner

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

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 languageEnglish (US)
Article number114501
JournalJournal of Chemical Physics
Volume145
Issue number11
DOIs
StatePublished - Sep 21 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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