Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation

Abstract : Recently, it has been highlighted that Volatile Organic Compounds (VOCs) could be removed through through the coupling of an absorption step in a solvent followed by biodegradation mainly at the liquid/liquid (solvent/water) interface. Among the solvents fulfilling the required characteristics (non toxicity and no biodegradability, high affinity for VOCs, solvent regeneration, good mass transfer, ...), octyl isoquinolium bis(trifluoromethyl)sulfonimide ionic liquid (IL), [octiq+][Tf2N−], appears especially promising. The first step of the process consists in the absorption of the VOC contained in the air to be treated by the IL as the VOC vapor contacts the IL. In this work we report molecular dynamics simulations of {IL+toluene}/vapor and IL/toluene vapor interfaces to elucidate the physical phenomena ruling the interfacial adsorption of toluene and its absorption by the IL. We first predicted a high affinity between [octiq+][Tf2N−] and toluene, in agreement with experimental data. Moreover, we evidenced an enhancement of the interfacial toluene density, which allowed us improving the understanding of the interfacial capture and degradation of toluene.
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Journal articles
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https://hal.archives-ouvertes.fr/hal-01144890
Contributor : Aziz Ghoufi <>
Submitted on : Thursday, April 23, 2015 - 7:09:16 AM
Last modification on : Saturday, December 22, 2018 - 7:36:57 PM

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Francois Delaunay, Alfredo-Santiago Rodriguez-Castillo, Annabelle Couvert, Abdeltif Amrane, Pierre-Francois Biard, et al.. Interfacial Structure of Toluene at an Ionic Liquid/Vapor Interface: A Molecular Dynamics Simulation Investigation. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (18), pp.9966-9972. ⟨10.1021/acs.jpcc.5b02081⟩. ⟨hal-01144890⟩

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