Aromatic volatile organic compounds absorption with phenyl-based deep eutectic solvents: A molecular thermodynamics and dynamics study |
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Authors: | Gangqiang Yu Nicolás F. Gajardo-Parra Min Chen Biaohua Chen Gabriele Sadowski Christoph Held |
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Affiliation: | 1. Faculty of Environment and Life, Beijing University of Technology, Beijing, China;2. Laboratory of Thermodynamics, Department of Biochemical and Chemical Engineering, TU Dortmund University, Dortmund, Germany;3. Faculty of Environment and Life, Beijing University of Technology, Beijing, China Contribution: Data curation (equal), Methodology (equal), Software (supporting), Validation (equal) |
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Abstract: | The 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. |
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Keywords: | COSMO-RS model deep eutectic solvent molecular dynamics simulation PC-SAFT model VOC absorption |
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