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Title: Capillary evaporation of the ionic liquid [EMIM][BF 4 ] in nanoscale solvophobic confinement

ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India
  2. Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 19; Related Information: CHORUS Timestamp: 2018-02-14 20:23:10; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Shrivastav, Gourav, Remsing, Richard C., and Kashyap, Hemant K. Capillary evaporation of the ionic liquid [EMIM][BF 4 ] in nanoscale solvophobic confinement. United States: N. p., 2018. Web. doi:10.1063/1.5010259.
Shrivastav, Gourav, Remsing, Richard C., & Kashyap, Hemant K. Capillary evaporation of the ionic liquid [EMIM][BF 4 ] in nanoscale solvophobic confinement. United States. doi:10.1063/1.5010259.
Shrivastav, Gourav, Remsing, Richard C., and Kashyap, Hemant K. 2018. "Capillary evaporation of the ionic liquid [EMIM][BF 4 ] in nanoscale solvophobic confinement". United States. doi:10.1063/1.5010259.
title = {Capillary evaporation of the ionic liquid [EMIM][BF 4 ] in nanoscale solvophobic confinement},
author = {Shrivastav, Gourav and Remsing, Richard C. and Kashyap, Hemant K.},
abstractNote = {},
doi = {10.1063/1.5010259},
journal = {Journal of Chemical Physics},
number = 19,
volume = 148,
place = {United States},
year = 2018,
month = 5

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 29, 2019
Publisher's Accepted Manuscript

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  • A simple, efficient and low-temperature approach for the assembly of hierarchical Zinc oxide (ZnO) microstructures in ionic liquid [EMIM]{sup +}[BF{sub 4}]{sup -} is reported. The as-obtained ZnO superstructures are composed of microbundles of nanorods from the center points, with the diameter and length in the range of 100-150 nm and 2-4 {mu}m, which have been characterized by X-ray diffraction, scanning and transmission electron microscopy, and photoluminescence spectroscopy. The ZnO microstructures exhibit significant defect-related green-yellow emission and high photodegradation of dye Methyl Orange (5x10{sup -5} mol/L) under UV excitation within 80 min. -- Graphical abstract: Easy formation of microbundles of ZnOmore » nanorods were accomplished in low temperature with [EMIM]{sup +}[BF{sub 4}]{sup -} (1-ethyl-3-methylimidazolium tetrafluoroborate) ionic liquid, which exhibit significant green-yellow photoluminescence property and high photodegradation of Methyl Orange dye. Display Omitted Research highlights: {yields} Ionic liquid assisted solid-state route was introduced into synthesis of ZnO nanorods. {yields} The distinctive microbundles ZnO nanorod assembles was evidenced by SEM and TEM. {yields} ZnO nano-material exhibited high efficiency in photodegradation of Methyl Orange.« less
  • Collisions of hyperthermal oxygen atoms, with an average translational energy of 520 kJ mol{sup -1}, on continuously refreshed ionic liquids, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([emim][NTf{sub 2}]) and 1-dodecyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([C{sub 12}mim][NTf{sub 2}]), were studied with the use of a beam-surface scattering technique. Time-of-flight and angular distributions of inelastically scattered O and reactively scattered OH and H{sub 2}O were collected for various angles of incidence with the use of a rotatable mass spectrometer detector. For both O and OH, two distinct scattering processes were identified, which can be empirically categorized as thermal and non-thermal. Non-thermal scattering is more probable for bothmore » O and OH products. The observation of OH confirms that at least some reactive sites, presumably alkyl groups, must be exposed at the surface. The ionic liquid with the longer alkyl chain, [C{sub 12}mim][NTf{sub 2}], is substantially more reactive than the liquid with the shorter alkyl chain, [emim][NTf{sub 2}], and proportionately much more so than would be predicted simply from stoichiometry based on the number of abstractable hydrogen atoms. Molecular dynamics models of these surfaces shed light on this change in reactivity. The scattering behavior of O is distinctly different from that of OH. However, no such differences between inelastic and reactive scattering dynamics have been seen in previous work on pure hydrocarbon liquids, in particular the benchmark, partially branched hydrocarbon, squalane (C{sub 30}H{sub 62}). The comparison between inelastic and reactive scattering dynamics indicates that inelastic scattering from the ionic liquid surfaces takes place predominantly at non-reactive sites that are effectively stiffer than the reactive alkyl chains, with a higher proportion of collisions sampling such sites for [emim][NTf{sub 2}] than for [C{sub 12}mim][NTf{sub 2}].« less
  • This paper presents atomistic molecular dynamics simulation studies of lithium bis(trifluoromethane)sulfonylimide (LiTFSI) in a blend of 1-ethyl-3-methylimidazolium (EMIm)-TFSI and poly(ethylene oxide) (PEO), which is a promising electrolyte material for Li- and Li-ion batteries. Simulations of 100 ns were performed for temperatures between 303 K and 423 K, for a Li:ether oxygen ratio of 1:16, and for PEO chains with 26 EO repeating units. Li{sup +} coordination and transportation were studied in the ternary electrolyte system, i.e., PEO{sub 16}LiTFSI⋅1.0 EMImTFSI, by applying three different force field models and are here compared to relevant simulation and experimental data. The force fields generatedmore » significantly different results, where a scaled charge model displayed the most reasonable comparisons with previous work and overall consistency. It is generally seen that the Li cations are primarily coordinated to polymer chains and less coupled to TFSI anion. The addition of EMImTFSI in the electrolyte system enhances Li diffusion, associated to the enhanced TFSI dynamics observed when increasing the overall TFSI anion concentration in the polymer matrix.« less