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Understanding SO2 Capture by Ionic Liquids

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dc.contributor.author Mondal, Anirban
dc.contributor.author Balasubramanian, Sundaram
dc.date.accessioned 2017-01-24T06:23:00Z
dc.date.available 2017-01-24T06:23:00Z
dc.date.issued 2016
dc.identifier.citation Mondal, 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.6b02553 en_US
dc.identifier.citation Journal of Physical Chemistry B en_US
dc.identifier.citation 120 en_US
dc.identifier.citation 19 en_US
dc.identifier.issn 1520-6106
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2117
dc.description Restricted Access en_US
dc.description.abstract Ionic 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.uri http://dx.doi.org/10.1021/acs.jpcb.6b02553 en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights @American Chemical Society, 2016 en_US
dc.subject Chemistry en_US
dc.subject Molecular-Dynamics Simulation en_US
dc.subject Monte-Carlo Simulations en_US
dc.subject Highly Efficient So2 en_US
dc.subject Sulfur-Dioxide en_US
dc.subject Flue-Gas en_US
dc.subject Co2 Capture en_US
dc.subject Carbon-Dioxide en_US
dc.subject 1-N-Butyl-3-Methylimidazolium Hexafluorophosphate en_US
dc.subject Nonperiodic Materials en_US
dc.subject Chemical Absorption en_US
dc.title Understanding SO2 Capture by Ionic Liquids en_US
dc.type Article en_US


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