Solution structure of propane and propene dissolved in the ionic liquid 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide from neutron diffraction with H/D substitution and Empirical Potential Structure Refinement modelling

Leila Moura, Mark Gilmore, Samantha Callear, Tristan Youngs, John Holbrey

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Abstract

Neutron scattering combined with H/D-isotopic substitution, fitting the experimental data using the Empirical Potential Structure Refinement (EPSR) method has been used to investigate the liquid structure of 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide ([C4mim][NTf2]) and solutions of propane (0.15 mol fraction) and propene (0.3 mol fraction) dissolved in the ionic liquid dissolved after pressurising at 6 bar. Both strong cation-anion and cation-cation correlations are observed in the first coordination shell with anions and cations occupying mutually exclusive positions around the imidazolium cation, consistent with previous models derived from molecular dynamics simulation. No significant changes in
the neutron scattering data were observed after dissolution of either propane and propene suggesting that the primary coulombic structure of the ionic liquid is preserved. Modelling the data with EPSR reveals subtle differences in the cation-hydrocarbon correlations, with propene associated with all three imidazolium ring C-H positions whereas propane exhibits less association with the C(2)-H ring position and has a greater level of correlation with the terminal −CH3 group of the cation butyl-chain
Original languageEnglish
JournalMolecular Physics
Early online date03 Aug 2019
DOIs
Publication statusEarly online date - 03 Aug 2019

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Neutron Diffraction
Ionic Liquids
Propane
imides
Neutron diffraction
propane
neutron diffraction
Cations
Substitution reactions
substitutes
cations
liquids
Neutrons
Neutron scattering
Anions
neutron scattering
pressurizing
anions
Pressurization
rings

Cite this

@article{20ced4882082420498223e2a9dce9720,
title = "Solution structure of propane and propene dissolved in the ionic liquid 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide from neutron diffraction with H/D substitution and Empirical Potential Structure Refinement modelling",
abstract = "Neutron scattering combined with H/D-isotopic substitution, fitting the experimental data using the Empirical Potential Structure Refinement (EPSR) method has been used to investigate the liquid structure of 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide ([C4mim][NTf2]) and solutions of propane (0.15 mol fraction) and propene (0.3 mol fraction) dissolved in the ionic liquid dissolved after pressurising at 6 bar. Both strong cation-anion and cation-cation correlations are observed in the first coordination shell with anions and cations occupying mutually exclusive positions around the imidazolium cation, consistent with previous models derived from molecular dynamics simulation. No significant changes inthe neutron scattering data were observed after dissolution of either propane and propene suggesting that the primary coulombic structure of the ionic liquid is preserved. Modelling the data with EPSR reveals subtle differences in the cation-hydrocarbon correlations, with propene associated with all three imidazolium ring C-H positions whereas propane exhibits less association with the C(2)-H ring position and has a greater level of correlation with the terminal −CH3 group of the cation butyl-chain",
author = "Leila Moura and Mark Gilmore and Samantha Callear and Tristan Youngs and John Holbrey",
year = "2019",
month = "8",
day = "3",
doi = "10.1080/00268976.2019.1649495",
language = "English",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",

}

TY - JOUR

T1 - Solution structure of propane and propene dissolved in the ionic liquid 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide from neutron diffraction with H/D substitution and Empirical Potential Structure Refinement modelling

AU - Moura, Leila

AU - Gilmore, Mark

AU - Callear, Samantha

AU - Youngs, Tristan

AU - Holbrey, John

PY - 2019/8/3

Y1 - 2019/8/3

N2 - Neutron scattering combined with H/D-isotopic substitution, fitting the experimental data using the Empirical Potential Structure Refinement (EPSR) method has been used to investigate the liquid structure of 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide ([C4mim][NTf2]) and solutions of propane (0.15 mol fraction) and propene (0.3 mol fraction) dissolved in the ionic liquid dissolved after pressurising at 6 bar. Both strong cation-anion and cation-cation correlations are observed in the first coordination shell with anions and cations occupying mutually exclusive positions around the imidazolium cation, consistent with previous models derived from molecular dynamics simulation. No significant changes inthe neutron scattering data were observed after dissolution of either propane and propene suggesting that the primary coulombic structure of the ionic liquid is preserved. Modelling the data with EPSR reveals subtle differences in the cation-hydrocarbon correlations, with propene associated with all three imidazolium ring C-H positions whereas propane exhibits less association with the C(2)-H ring position and has a greater level of correlation with the terminal −CH3 group of the cation butyl-chain

AB - Neutron scattering combined with H/D-isotopic substitution, fitting the experimental data using the Empirical Potential Structure Refinement (EPSR) method has been used to investigate the liquid structure of 1-butyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide ([C4mim][NTf2]) and solutions of propane (0.15 mol fraction) and propene (0.3 mol fraction) dissolved in the ionic liquid dissolved after pressurising at 6 bar. Both strong cation-anion and cation-cation correlations are observed in the first coordination shell with anions and cations occupying mutually exclusive positions around the imidazolium cation, consistent with previous models derived from molecular dynamics simulation. No significant changes inthe neutron scattering data were observed after dissolution of either propane and propene suggesting that the primary coulombic structure of the ionic liquid is preserved. Modelling the data with EPSR reveals subtle differences in the cation-hydrocarbon correlations, with propene associated with all three imidazolium ring C-H positions whereas propane exhibits less association with the C(2)-H ring position and has a greater level of correlation with the terminal −CH3 group of the cation butyl-chain

U2 - 10.1080/00268976.2019.1649495

DO - 10.1080/00268976.2019.1649495

M3 - Article

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

ER -