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

The suitability of phenyl-based deep eutectic solvents (DESs) as absorbents for toluene absorption was investigated by means thermodynamic modeling and molecular dynamics (MD). models perturbed-chain statistical associating fluid theory (PC-SAFT) conductor-like screening model real (COSMO-RS) were used to predict the vapor–liquid equilibrium DES–toluene systems. PC-SAFT yielded quantitative results even without using any binary fitting parameters. Among five DESs studied in this work, [TEBAC][PhOH] consisting triethyl benzyl ammonium chloride (TEBAC) phenol (PhOH), considered most suitable absorbent. Systems with had lowest pressures mixtures, best characteristics (i.e., Henry's law constant, excess enthalpy, Gibbs free energy solvation toluene), highest self-diffusion coefficient toluene. molecular-level mechanism explored MD simulations, indicating that has strongest interaction compared other under study. This work provides guidance rationally design novel efficient aromatic volatile organic compounds absorption.