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dc.contributor.authorMondal, Anirban
dc.contributor.authorBalasubramanian, Sundaram
dc.date.accessioned2017-02-21T06:58:34Z-
dc.date.available2017-02-21T06:58:34Z-
dc.date.issued2014
dc.identifier.citationMondal, A; Balasubramanian, S, A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids. Journal of Chemical And Engineering Data 2014, 59 (10) 3061-3068, http://dx.doi.org/10.1021/je500132uen_US
dc.identifier.citationJournal of Chemical And Engineering Dataen_US
dc.identifier.citation59en_US
dc.identifier.citation10en_US
dc.identifier.issn0021-9568
dc.identifier.urihttp://hdl.handle.net/10572/2363-
dc.descriptionRestricted Accessen_US
dc.description.abstractTransport properties of five room-temperature ionic liquids based on the 1-butyl-3-methylimidazolium cation with any of the following anions, [PF6](-), [BF4](-), [CF3SO3](-), [NTf2](-), and [NO3](-), were determined from classical molecular dynamics simulations. The force field employed fractional ion charges whose magnitude were determined using condensed phase quantum calculations. Integrals of appropriate equilibrium time correlation functions within the GreenKubo approach were employed to predict shear viscosity and electrical conductivity of these liquids. Computed shear viscosity values reproduce experimental data with remarkable accuracy. Electrical conductivity calculated for [BMIM][PF6] and [BMIM][BF4] showed impressive agreement with experiment while for [BMIM][CF3SO3] and [BMIM][NTf2] the agreement is fair. The current approach shows considerable promise in the prediction of collective transport quantities of room temperature ionic liquids from molecular simulations.en_US
dc.description.urihttp://dx.doi.org/10.1021/je500132uen_US
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights@American Chemical Society, 2014en_US
dc.subjectThermodynamicsen_US
dc.subjectChemistryen_US
dc.subjectChemical Engineeringen_US
dc.subjectRefined Force-Fielden_US
dc.subjectPhysical-Propertiesen_US
dc.subjectMolten-Saltsen_US
dc.subjectPhysicochemical Propertiesen_US
dc.subjectNonperiodic Materialsen_US
dc.subjectComputer-Simulationen_US
dc.subjectPressure-Dependenceen_US
dc.subjectShear Viscosityen_US
dc.subjectCo2 Captureen_US
dc.subject1-Butyl-3-Methylimidazoliumen_US
dc.titleA Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquidsen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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