Aromatic volatile organic compounds absorption with phenyl-based deep eutectic solvents: a molecular thermodynamics and dynamics study

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dc.contributor.authorYu, Gangqiang
dc.contributor.authorGajardo-Parra, Nicolás F.
dc.contributor.authorChen, Min
dc.contributor.authorChen, Biaohua
dc.contributor.authorSadowski, Gabriele
dc.contributor.authorHeld, Christoph
dc.date.accessioned2025-03-07T12:13:24Z
dc.date.available2025-03-07T12:13:24Z
dc.date.issued2023-01-24
dc.description.abstractThe suitability of phenyl-based deep eutectic solvents (DESs) as absorbents for toluene absorption was investigated by means of thermodynamic modeling and molecular dynamics (MD). The thermodynamic models perturbed-chain statistical associating fluid theory (PC-SAFT) and conductor-like screening model for real solvents (COSMO-RS) were used to predict the vapor–liquid equilibrium of DES–toluene systems. PC-SAFT yielded quantitative results even without using any binary fitting parameters. Among the five DESs studied in this work, [TEBAC][PhOH] consisting of triethyl benzyl ammonium chloride (TEBAC) and phenol (PhOH), was considered as the most suitable absorbent. Systems with [TEBAC][PhOH] had lowest equilibrium pressures of the considered DES–toluene mixtures, the best thermodynamic characteristics (i.e., Henry's law constant, excess enthalpy, Gibbs free energy of solvation of toluene), and the highest self-diffusion coefficient of toluene. The molecular-level mechanism was explored by MD simulations, indicating that [TEBAC][PhOH] has the strongest interaction of DES–toluene compared to the other DESs under study. This work provides guidance to rationally design novel DESs for efficient aromatic volatile organic compounds absorption.en
dc.identifier.urihttp://hdl.handle.net/2003/43523
dc.identifier.urihttp://dx.doi.org/10.17877/DE290R-25356
dc.language.isoen
dc.relation.ispartofseriesAIChE journal / American Institute of Chemical Engineers; 69(5)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectCOSMO-RS modelen
dc.subjectdeep eutectic solventen
dc.subjectmolecular dynamics simulationen
dc.subjectPC-SAFT modelen
dc.subjectVOC absorptionen
dc.subject.ddc660
dc.titleAromatic volatile organic compounds absorption with phenyl-based deep eutectic solvents: a molecular thermodynamics and dynamics studyen
dc.typeText
dc.type.publicationtypeResearchArticle
dcterms.accessRightsopen access
eldorado.secondarypublicationtrue
eldorado.secondarypublication.primarycitationYu G, Gajardo-Parra NF, Chen M, Chen B, Sadowski G, Held C. Aromatic volatile organic compounds absorption with phenyl-based deep eutectic solvents: A molecular thermodynamics and dynamics study. AIChE J. 2023; 69(5):e18053. doi:10.1002/aic.18053
eldorado.secondarypublication.primaryidentifierhttps://doi.org/10.1002/aic.18053

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