(482g) Molecular Dynamic Insights on the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine Based Deep Eutectic Solvents
AIChE Annual Meeting
Practical Applications of Computational Chemistry and Molecular Simulation for Solvents and Inorganic Materials
Wednesday, November 16, 2022 - 2:40pm to 3:00pm
Deep eutectic solvents (DESs) are developing as an alternate medium for aromatic extraction, especially benzene and thiophene from aliphatic hydrocarbon mixtures. In this work, molecular dynamics (MD) simulations were first used to investigate the solvation structure of benzene, thiophene, and n-hexane in monoethanolamine-based DESs. It reveals the liquid structures in the adjacent neighbour shells, which is a function of electron-withdrawing sulphur attached to thiophene and the Ï-electron cloud of benzene. The intermolecular forces between aromatic, aliphatic, and DESs components are analysed in van der Waals and hydrogen bond interactions. The chloride ions serve as a charge carrier between choline and monoethanolamine precursors. The solvation of benzene, thiophene, and n-hexane in the deep eutectic solvent depends on volume expansion and minor solvent structural changes. The solvation shell structure and characteristics were investigated in tandem with the possibility of benzene and thiophene clustering. The 1H NMR and 2D 1Hâ1H-NOESY were used to investigate the intermolecular interactions between benzene, thiophene, and n-hexane with monoethanolamine-based solvents. It concludes that high-ordered DES1 is more inclined to higher solubility than lower-ordered ones with a higher molar ratio of monoethanolamine. The solvation was reduced because the entropy gain was not maximised in the lower ordered DESs.