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dc.contributor.authorMondal, Anirban
dc.contributor.authorBalasubramanian, Sundaram
dc.date.accessioned2017-01-24T06:23:00Z-
dc.date.available2017-01-24T06:23:00Z-
dc.date.issued2016
dc.identifier.citationMondal, A.; Balasubramanian, S., Understanding SO2 Capture by Ionic Liquids. Journal of Physical Chemistry B 2016, 120 (19), 4457-4466 http://dx.doi.org/10.1021/acs.jpcb.6b02553en_US
dc.identifier.citationJournal of Physical Chemistry Ben_US
dc.identifier.citation120en_US
dc.identifier.citation19en_US
dc.identifier.issn1520-6106
dc.identifier.urihttps://libjncir.jncasr.ac.in/xmlui/10572/2117-
dc.descriptionRestricted Accessen_US
dc.description.abstractIonic liquids have generated interest for efficient SO, absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2, absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD} simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.en_US
dc.description.urihttp://dx.doi.org/10.1021/acs.jpcb.6b02553en_US
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.rights@American Chemical Society, 2016en_US
dc.subjectChemistryen_US
dc.subjectMolecular-Dynamics Simulationen_US
dc.subjectMonte-Carlo Simulationsen_US
dc.subjectHighly Efficient So2en_US
dc.subjectSulfur-Dioxideen_US
dc.subjectFlue-Gasen_US
dc.subjectCo2 Captureen_US
dc.subjectCarbon-Dioxideen_US
dc.subject1-N-Butyl-3-Methylimidazolium Hexafluorophosphateen_US
dc.subjectNonperiodic Materialsen_US
dc.subjectChemical Absorptionen_US
dc.titleUnderstanding SO2 Capture by Ionic Liquidsen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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