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Updated: May 21, 2026

Development, Characterization, and Evaluation of CAGE-based Ionic Liquid Systems for Transdermal Delivery
Published on: September 26, 2025
A computational study on choline benzoate and choline salicylate ionic liquids in the pure state and after CO2
Santiago Aparicio1, Mert Atilhan
1Department of Chemistry, University of Burgos, 09001 Burgos, Spain. sapar@ubu.es
Abstract:
Choline-based ionic liquids show very adequate environmental, toxicological, and economical profiles for their application in many different technological areas. We report in this work a computational study on the properties of choline benzoate and choline salicylate ionic liquids, as representatives of this family of compounds, in the pure state and after CO(2) adsorption. Quantum chemistry calculations using the density functional theory approach for ionic pairs and ions, CO(2) pairs, were carried out, and the results analyzed using natural bond orbital and atoms in a molecule approaches. Classical molecular dynamics simulations of ionic liquids were done as a function of pressure, temperature, and CO(2) concentration. Microscopic structuring and intermolecular forces are analyzed together with the dynamic behavior of the studied fluids.
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