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Insight to the Local Structure of Mixtures of Imidazolium-Based Ionic Liquids and Molecular Solvents from Molecular Dynamics Simulations and Voronoi Analysis

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dc.abstract.enWhile the physicochemical properties as well as the NMR and vibration spectroscopic data of the mixtures of ionic liquids (ILs) with molecular solvents undergo a drastic change around the IL mole fraction of 0.2, the local structure of the mixtures pertaining to this behavior remains unclear. In this work, the local structure of 12 mixtures of 1-butyl-3-methylimidazolium cation (C4mim+) combined with perfluorinated anions, such as tetrafluoroborate (BF4-), hexafluorophosphate (PF6-), trifluoromethylsulfonate (TFO-), and bis(trifluoromethanesulfonyl)imide, (TFSI-), and aprotic dipolar solvents, such as acetonitrile (AN), propylene carbonate (PC), and gamma butyrolactone (γ-BL) is studied by molecular dynamics simulations in the entire composition range, with an emphasis on the IL mole fractions around 0.2. Distributions of metric properties corresponding to the Voronoi polyhedra of the particles (volume assigned to the particles, local density, radius of spherical voids) are determined, using representative sites of the cations, anions, and the solvent molecules, to characterize the changes in the local structure of these mixtures. By analyzing the mole fraction dependence of the average value, fluctuation, and skewness parameter of these distributions, the present study reveals that, around the IL mole fraction of 0.2, the local structure of the mixture undergoes a transition between that determined by the interionic interactions and that determined by the interactions between the ions and solvent molecules. It should be noted that the strength of the interactions between the ions and the solvent molecules, modulated by the change in the composition of the mixture, plays an important role in the occurrence of this transition. The signature of the change in the local structure is traced back to the nonlinear change of the mean values, fluctuations, and skewness values of the metric Voronoi polyhedra distributions.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorIdrissi, Abdenacer
dc.contributor.authorJedlovszky, Pál
dc.contributor.authorTakamuku, Toshiyuki
dc.contributor.authorPolok, Kamil
dc.contributor.authorMiannay, François-Alexandre
dc.contributor.authorKalugin, Oleg
dc.contributor.authorKoverga, Volodymyr
dc.contributor.authorDudariev, Dmytro
dc.date.accessioned2024-01-25T04:19:51Z
dc.date.available2024-01-25T04:19:51Z
dc.date.issued2023
dc.description.financeNie dotyczy
dc.description.number11
dc.description.volume127
dc.identifier.doi10.1021/ACS.JPCB.2C08818
dc.identifier.issn1520-6106
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/109371
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.2c08818
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry B
dc.relation.pages2534-2545
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleInsight to the Local Structure of Mixtures of Imidazolium-Based Ionic Liquids and Molecular Solvents from Molecular Dynamics Simulations and Voronoi Analysis
dc.typeJournalArticle
dspace.entity.typePublication