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Title: Understanding SO2 Capture by Ionic Liquids
Authors: Mondal, Anirban
Balasubramanian, Sundaram
Keywords: Chemistry
Molecular-Dynamics Simulation
Monte-Carlo Simulations
Highly Efficient So2
Co2 Capture
1-N-Butyl-3-Methylimidazolium Hexafluorophosphate
Nonperiodic Materials
Chemical Absorption
Issue Date: 2016
Publisher: American Chemical Society
Citation: Mondal, A.; Balasubramanian, S., Understanding SO2 Capture by Ionic Liquids. Journal of Physical Chemistry B 2016, 120 (19), 4457-4466
Journal of Physical Chemistry B
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.
Description: Restricted Access
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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