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Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar

Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim(+)/Cl(−))–alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dm...

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Autores principales: Atamas, N. A., Lazarenko, M. M., Yablochkova, K. S., Taranyik, G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043748/
https://www.ncbi.nlm.nih.gov/pubmed/35496433
http://dx.doi.org/10.1039/d1ra05633f
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author Atamas, N. A.
Lazarenko, M. M.
Yablochkova, K. S.
Taranyik, G.
author_facet Atamas, N. A.
Lazarenko, M. M.
Yablochkova, K. S.
Taranyik, G.
author_sort Atamas, N. A.
collection PubMed
description Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim(+)/Cl(−))–alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dmim(+)/Cl(−)–alcohol at T = 400 K by molecular dynamics simulations are studied. From the analysis of radial distribution functions, MSDs, velocity autocorrelation function, and autocorrelation functions of dispersion we found that the motion of all components in IL dmim(+)/Cl(−)–alcohol (ethanol, propanol) systems at T = 400 K occurs in the sub-diffuse regime and that the dynamics of the dmim(+)/Cl(−)–alcohol (ethanol, propanol) systems is heterogeneous. The increase of the alkyl chain length of the alcohol molecule does not affect the motion of the ionic liquid components; instead, it increases the characteristic times describing the model representation of alcohol molecule diffusion at short and medium times, without affecting diffusion mechanisms.
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spelling pubmed-90437482022-04-28 Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar Atamas, N. A. Lazarenko, M. M. Yablochkova, K. S. Taranyik, G. RSC Adv Chemistry Based on the analysis of dynamic properties of ionic liquid solutions, the descriptions of diffusion mechanisms are built for dimethylimidazolium chloride (dmim(+)/Cl(−))–alcohol solute systems and the influence of the monohydric alcohols' molecular structure on their diffusion mechanisms in dmim(+)/Cl(−)–alcohol at T = 400 K by molecular dynamics simulations are studied. From the analysis of radial distribution functions, MSDs, velocity autocorrelation function, and autocorrelation functions of dispersion we found that the motion of all components in IL dmim(+)/Cl(−)–alcohol (ethanol, propanol) systems at T = 400 K occurs in the sub-diffuse regime and that the dynamics of the dmim(+)/Cl(−)–alcohol (ethanol, propanol) systems is heterogeneous. The increase of the alkyl chain length of the alcohol molecule does not affect the motion of the ionic liquid components; instead, it increases the characteristic times describing the model representation of alcohol molecule diffusion at short and medium times, without affecting diffusion mechanisms. The Royal Society of Chemistry 2021-11-22 /pmc/articles/PMC9043748/ /pubmed/35496433 http://dx.doi.org/10.1039/d1ra05633f Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Atamas, N. A.
Lazarenko, M. M.
Yablochkova, K. S.
Taranyik, G.
Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title_full Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title_fullStr Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title_full_unstemmed Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title_short Strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
title_sort strongly diluted dimethyl-imidazolium chloride–alcohol solutions: solvents are structurally different but dynamic heterogeneities are similar
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9043748/
https://www.ncbi.nlm.nih.gov/pubmed/35496433
http://dx.doi.org/10.1039/d1ra05633f
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AT yablochkovaks stronglydiluteddimethylimidazoliumchloridealcoholsolutionssolventsarestructurallydifferentbutdynamicheterogeneitiesaresimilar
AT taranyikg stronglydiluteddimethylimidazoliumchloridealcoholsolutionssolventsarestructurallydifferentbutdynamicheterogeneitiesaresimilar