loading page

Aromatic VOCs absorption with phenyl–based deep eutectic solvents: A molecular thermodynamics and dynamics study
  • +3
  • Gangqiang Yu,
  • Nicolas Gajardo-Parra,
  • Min Chen,
  • Biaohua Chen,
  • Gabriele Sadowski ,
  • Christoph Held
Gangqiang Yu
Beijing University of Technology

Corresponding Author:[email protected]

Author Profile
Nicolas Gajardo-Parra
TU Dortmund University
Author Profile
Biaohua Chen
Beijing University of Technology
Author Profile
Gabriele Sadowski
TU Dortmund
Author Profile
Christoph Held
TU Dortmund University
Author Profile


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 PC–SAFT and COSMO–RS were used to predict the vapor–liquid equilibrium (VLE) of DES–toluene systems. PC–SAFT yielded quantitative results even without using any binary fitting parameters. Among the DESs consisting of three different HBAs and three different HBDs (phenol, levulinic acid, ethylene glycol), [TEBAC][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, 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 HBA–/HBD–toluene compared to the other DESs under study. This work provides guidance to rationally design novel DESs for efficient aromatic VOCs absorption.
17 Oct 2022Submitted to AIChE Journal
20 Oct 2022Submission Checks Completed
20 Oct 2022Assigned to Editor
20 Oct 2022Review(s) Completed, Editorial Evaluation Pending
05 Nov 2022Reviewer(s) Assigned
18 Dec 2022Editorial Decision: Revise Minor
04 Jan 20231st Revision Received
08 Jan 2023Submission Checks Completed
08 Jan 2023Assigned to Editor
08 Jan 2023Review(s) Completed, Editorial Evaluation Pending
15 Jan 2023Editorial Decision: Accept