Investigate the ability of Deep Eutectic Solvent (ChCl-glycerol) to sense the sulphur dioxide using Density Functional Theory Calculations and Molecular Dynamics Simulations

• Published in: Journal of molecular liquids 2023-10, Vol.388, p.122720, Article 122720
• Main Authors: Babu Singh, Madhur, Prajapat, Ayushi, Jain, Pallavi, Singh, Prashant, Bahadur, Indra, Kaushik, Nagendra K., Kaushik, Neha, Kumari, Kamlesh
• Format: Article
• Language: English
• Subjects: Deep eutectic solvents; Sensor; Sulphur dioxide
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2023.122720

[Display omitted] •A theoretical investigation for DES with and without SO2 has been done using DFT calculations.•Authors have investigated the interactions and feasibility of adsorption by the DES with SO2 (1-4).•The interaction was analyzed with NBO analysis and DOS.•Molecular dynamic (MD) simulation of the DES with and without SO2 was performed and investigated. SO2 gas is one of the major industrial pollutants, by-product in combustion of fossil fuels, an indirect greenhouse gas. Hence, deep eutectic solvent can offer an inexpensive and efficient way for its sensing and removal. A theoretical investigation for deep eutectic solvent (DES) made up of choline chloride and glycerol has been done with density function theory (DFT) calculations. DES was investigated for adsorption of SO2. Herein, feasibility of adsorption by the DES as the concentration of SO2 increases was performed by varying the concentration of DES: SO2 from 1:1 to 1:4. The change in feasibility of interaction of the DES and SO2 was also studied with the change in temperature using DFT. The study was done by analyzing the interactions, thermodynamic properties obtained from DFT. The stability of the interaction between DES and SO2 and the extent of charge transfer was analyzed with the help of natural bond orbital (NBO) analysis and density of states spectra (DOS). Molecular dynamic (MD) simulation of the DES and DES:SO2 from 1:1 to 1:4 complexes were performed and the interactions were analyzed using Root mean square deviation (RMSD), Root mean square fluctuation (RMSF) and Radial distribution function (RDF). It was observed that the DES exhibited most stable interactions in the gaseous state. The DES in gaseous state exhibited very stable interaction with the SO2 molecule as the concentration of the SO2 was increased the stability of interaction was also observed to increase. With the increase in temperature, the feasibility of interaction between DES and SO2 decreases.