Insights into choline chloride-phenylacetic acid deep eutectic solvent for CO2 absorptionElectronic supplementary information (ESI) available: Fig. S1 (DFT results); Table S1 (systems used for MD simulations with CO2); Table S2 (forcefield parameterization using along this work); Fig. S2 (comparison between experimental and molecular dynamics predicted thermophysical properties); Fig. S3 (calculated residence times for CHCl_PhOAc_1_2); Fig. S4 (intermolecular interaction energies in CHCl_PhOAc_1

• Main Authors: Altamash, Tausif, Atilhan, Mert, Aliyan, Amal, Ullah, Ruh, García, Gregorio, Aparicio, Santiago
• Format: Article
• Language: English
• ISSN: 2046-2069
• DOI: 10.1039/c6ra22312e

The properties of choline chloride plus phenylacetic acid deep eutectic solvents in neat liquid state and upon absorption of CO 2 are analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods. This study investigates the physicochemical properties, structuring, dynamics and interfacial behavior of the selected deep eutectic solvent from the nano-size point of view to infer its viability for effective CO 2 capture. DFT results provided information on the mechanism of short-range interactions between CO 2 and the studied DES, showing a better performance than previously studied DES. The mechanism of CO 2 capture is analyzed considering model flue gas, showing a two-stage process with water, CO 2 and N 2 molecules developing adsorbed layers at the interface but in different regions. Water adsorbed layers would delay the migration of CO 2 molecules toward bulk liquid regions, which should be considered for developing large-scale applications. Choline chloride plus phenylacetic acid deep eutectic solvent in neat liquid state and upon CO 2 absorption is analyzed using a theoretical approach combining quantum chemistry using Density Functional Theory and classic molecular dynamics methods.