Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions

Wu, Boning; Yamashita, Yuki; Endo, Takatsugu; Takahashi, Kenji; Castner, Edward W.

doi:10.1063/1.4972410

Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions

Journal Article · Fri Dec 30 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4972410· OSTI ID:1351353

^[1]; Yamashita, Yuki ^[2]; Endo, Takatsugu ^[2]; Takahashi, Kenji ^[2]; Castner, Edward W. ^[1]

Rutgers Univ., Piscataway, NJ (United States)
Kanazawa Univ., (Japan). Inst. of Science and Engineering

Ionic liquids with cationic organosilicon groups have been shownto have a number of useful properties, including reduced viscosities relative to the homologous cations with hydrocarbon substituents on the cations. Herein, we report structural and dynamical properties of four ionic liquids having a trimethylsilylpropyl functional group, including 1-methyl-3-trimethylsilylpropylimidazolium (Si–C₃-mim⁺) cation paired with three anions: bis(fluorosulfonyl)imide (FSI ), bis(trifluoromethanesulfonyl)imide (NTf$${^–_2}$$), and bis(pentafluoroethanesulfonyl)imide (BETI ), as well as the analogous N-methyl-Ntrimethylsilylpropylpyrrolidinium (Si–C₃-pyrr⁺) cation paired with NTf$${^–_2}$$. This choice of ionic liquids permits us to systematically study how increasing the size and hydrophobicity of the anions affects the structural and transport properties of the liquid. Structure factors for the ionic liquids were measured using high energy X-ray diffraction and calculated from molecular dynamics simulations. The liquid structure factors reveal first sharp diffraction peaks (FSDPs) for each of the four ionic liquids studied. Interestingly, the domain size for Si–C₃-mim⁺/NTf$${^–_2}$$ indicated by the maxima for these peaks is larger than for the more polar ionic liquid with a similar chain length, 1-pentamethyldisiloxymethyl- 3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide (SiOSi-mim⁺/NTf$${^–_2}$$. For the series of Si–C₃-mim⁺ ionic liquids, as the size of the anion increases, the position of FSDP indicates that the intermediate range order domains decrease in size, contrary to expectation. Diffusivities for the anions and cations are compared for a series of both hydrocarbon-substituted and siliconsubstituted cations. All of the anions show the same scaling with temperature, size, and viscosity, while the cations show two distinct trends—one for hydrocarbon-substituted cations and another for organosilicon-substituted cations, with the latter displaying increased friction.

View Accepted Manuscript (DOE)

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) (SC-22). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1351353

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 145; ISSN 0021-9606

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

Country of Publication:: United States

Language:: ENGLISH

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