Structure of ionic liquids with cationic silicon-substitutions

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

doi:10.1063/1.4962257

Title: Structure of ionic liquids with cationic silicon-substitutions

Journal Article · Thu Sep 15 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4962257· OSTI ID:1326105

^[1]; Shirota, Hideaki ^[2]; Lall-Ramnarine, Sharon ^[3]; Castner, Jr., Edward W. ^[1]

Rutgers Univ., Piscataway, NJ (United States)
Chiba Univ. (Japan)
City Univ. of New York (CUNY), NY (United States). Queensborough Community College

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. In this work, 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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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: CHE-1362272; AC02-06CH11357

OSTI ID:: 1326105

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 21 works

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