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Author:

Yu, Gangqiang (Yu, Gangqiang.) | Gajardo-Parra, Nicolas F. (Gajardo-Parra, Nicolas F..) | Chen, Min (Chen, Min.) | Chen, Biaohua (Chen, Biaohua.) (Scholars:陈标华) | Sadowski, Gabriele (Sadowski, Gabriele.) | Held, Christoph (Held, Christoph.)

Indexed by:

EI Scopus SCIE

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.

Keyword:

COSMO-RS model molecular dynamics simulation PC-SAFT model deep eutectic solvent VOC absorption

Author Community:

  • [ 1 ] [Yu, Gangqiang]Beijing Univ Technol, Fac Environm & Life, 100 Ping Le Yua, Beijing 100124, Peoples R China
  • [ 2 ] [Chen, Min]Beijing Univ Technol, Fac Environm & Life, 100 Ping Le Yua, Beijing 100124, Peoples R China
  • [ 3 ] [Chen, Biaohua]Beijing Univ Technol, Fac Environm & Life, 100 Ping Le Yua, Beijing 100124, Peoples R China
  • [ 4 ] [Yu, Gangqiang]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany
  • [ 5 ] [Gajardo-Parra, Nicolas F.]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany
  • [ 6 ] [Sadowski, Gabriele]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany
  • [ 7 ] [Held, Christoph]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany

Reprint Author's Address:

  • [Chen, Biaohua]Beijing Univ Technol, Fac Environm & Life, 100 Ping Le Yua, Beijing 100124, Peoples R China;;[Sadowski, Gabriele]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany;;[Held, Christoph]TU Dortmund Univ, Dept Biochem & Chem Engn, Lab Thermodynam, Emil Figge St 70, D-44227 Dortmund, Germany;;

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Source :

AICHE JOURNAL

ISSN: 0001-1541

Year: 2023

Issue: 5

Volume: 69

3 . 7 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:20

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 21

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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