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oai:riubu.ubu.es:10259/43352024-06-12T11:47:12Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

2017-02-10T12:33:05Z urn:hdl:10259/4335 A detailed study of cholinium chloride and levulinic acid deep eutectic solvent system for CO2 capture via experimental and molecular simulation approaches Ullah, Ruh . Atilhan, Mert Anaya, Baraa Khraisheh, Majeda García Moreno, Gregorio J. ElKhattat, Ahmed Tariqa, Mohammad Aparicio Martínez, Santiago Choline chloride + levulinic acid deep eutectic solvent is studied as a suitable material for CO2 capturing purposes. The most relevant physicochemical properties of this solvent are reported together with the CO2 solubility as a function of temperature. The corrosivity of this solvent is studied showing better performance than amine-based solvents. A theoretical study using both density functional theory and molecular dynamics approaches is carried out to analyze the properties of this fluid from the nanoscopic viewpoint, and their relationship with the macroscopic behavior of the system and its ability for CO2 capturing. The behavior of the liquid–gas interface is also studied and its role on the CO2 absorption mechanism is analyzed. The reported combined experimental and theoretical approach leads to a complete picture of the behavior of this new sorbent with regard to CO2, which together with its low cost, and the suitable environmental and toxicological properties of this solvent, lead to a promising candidate for CO2 capturing technological applications 2017-02-10T12:33:05Z 2017-02-10T12:33:05Z 2015-08 info:eu-repo/semantics/article http://hdl.handle.net/10259/4335 eng Physical Chemistry Chemical Physics, 2015, V. 17, n. 32, p. 20429-21020 http://dx.doi.org/10.1039/c5cp03364k info:eu-repo/semantics/openAccess Royal Society of Chemistry