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

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.

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

“…Currently, diverse thermodynamic models comprising UNIQUAC Functional-group Activity Coefficients (UNIFAC), 30 UNIversal QUAsi Chemical (UNIQUAC), 31 and Non-Random Two-Liquid (NRTL), 32 in conjunction with an equation of state techniques like Peng–Robinson state equation (PR-EoS), 33 Cubic-Plus Association (CPA), 34 soft-SAFT, 35 and perturbed chain statistical associating fluid theory (PC-SAFT), 36 have been effectively employed to estimated gas solubility in systems including DESs. These thermodynamic models offer valuable tools for estimating gas solubility in DES-containing systems.…”

“…The development of dependable computational models for predicting CO 2 solubilities in DESs stands as an increasing and highly coveted area of research, as these models expedite the discovery and optimization of DES-based solvent systems, propelling the development of efficient and sustainable solutions for CO 2 emissions mitigation. [27][28][29] Currently, diverse thermodynamic models comprising UNI-QUAC Functional-group Activity Coefficients (UNIFAC), 30 UNIversal QUAsi Chemical (UNIQUAC), 31 and Non-Random Two-Liquid (NRTL), 32 in conjunction with an equation of state techniques like Peng-Robinson state equation (PR-EoS), 33 Cubic-Plus Association (CPA), 34 so-SAFT, 35 and perturbed chain statistical associating uid theory (PC-SAFT), 36 have been effectively employed to estimated gas solubility in systems including DESs. These thermodynamic models offer valuable tools for estimating gas solubility in DES-containing systems.…”

Hydrocarbon Extraction with Ionic Liquids

“…This method could be used to verify the separation capacity of DESs and provide a strategy for screening a suitable DES as a separating agent for a given mixed system. Yu et al 208 first extended the PC-SAFT model to predict the VLE of toluene−DES systems, demonstrating that the PC-SAFT model could yield quantitative results with a total ARD of only 12.29% without using binary fitting parameters, compared with the COSMO-RS model's total ARD of 24.12%. The findings indicated that the PC-SAFT model can be used as a quantitative thermodynamic model to screen absorbents, predict VLE, and guide process simulation for capturing aromatic volatile organic compounds with DESs.…”

Experimental and Mechanistic Analysis of Chlorinated Volatile Organic Compound Capture by Quaternary Ammonium-Based Deep Eutectic Solvents

“…For instance, Cheng and Qi. conducted a comprehensive analysis of the implementation of DESs in stubborn liquid–liquid systems, while Yu et al assessed the potential of DESs to absorb aromatic volatile organic compounds. , Hence, the employment of quaternary ammonium salt DES over traditional methods to capture TCA and CBE in industrial waste gas can be advantageous and circumvent the drawbacks of conventional techniques.…”