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• W2327774531 abstract "The structures and relevant vibrational spectra of an ethylammonium nitrate (EAN) ionic liquid (IL) confined in single-walled carbon nanotubes (SWCNTs) with various diameters have been investigated in detail by using classical molecular dynamics simulation. Our simulation results demonstrate that the EAN IL confined in larger SWCNTs can form well-defined multishell structures with an additional cation chain located at the center. However, a different single-shell hollow structure has been found for both the cations and the anions in the 1 nm SWCNT. For the cations confined in SWCNTs, the CH3 groups stay closer to the nanotube walls because of their solvophobic nature, while the NH3+ groups prefer to point toward the central axis. Accordingly, the NO3– anions tend to lean on the SWCNT surface with three O atoms facing the central axis to form hydrogen bonds (HBs) with the NH3+ groups. In addition, in the 1 nm SWCNT, the CH3 groups of cations exhibit an obvious blue shift of around 16 cm–1 for the C–H stretching mode with respect to the bulk value, and the N–H stretching mode of NH3+ groups is split into two characteristic peaks with one peak appearing at a higher frequency. Such a blue shift is attributed to the existence of more free space for the C–H bonds of confined CH3 groups, while the splitting phenomenon is due to the fact that more than 60% of the confined NH3+ groups have one dangling N–H bond. For the anions confined in the 1 nm SWCNT, the N–O stretching mode of NO3– has a maximum red shift of around 24 cm–1 with respect to the bulk value, which is attributed to enhanced HBs between anions and cations. Our simulation results reveal a molecular-level correlation between confined structural configurations and the corresponding vibrational spectra changes for the ILs confined in nanometer scale environments." @default.
• W2327774531 created "2016-06-24" @default.
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• W2327774531 date "2016-02-29" @default.
• W2327774531 modified "2023-10-08" @default.
• W2327774531 title "Structural Properties and Vibrational Spectra of Ethylammonium Nitrate Ionic Liquid Confined in Single-Walled Carbon Nanotubes" @default.
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• W2327774531 doi "https://doi.org/10.1021/acs.jpcc.6b00307" @default.
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