Yu, GangqiangGajardo-Parra, Nicolás F.Chen, MinChen, BiaohuaSadowski, GabrieleHeld, Christoph2025-03-072025-03-072023-01-24http://hdl.handle.net/2003/4352310.17877/DE290R-25356The 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.enAIChE journal / American Institute of Chemical Engineers; 69(5)https://creativecommons.org/licenses/by/4.0/COSMO-RS modeldeep eutectic solventmolecular dynamics simulationPC-SAFT modelVOC absorption660ResearchArticle