Ullah Ruh, Atilhan Mert, Anaya Baraa, Khraisheh Majeda, García Gregorio, ElKhattat Ahmed, Tariq Mohammad, Aparicio Santiago
Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar.
Phys Chem Chem Phys. 2015 Aug 28;17(32):20941-60. doi: 10.1039/c5cp03364k. Epub 2015 Jul 27.
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.
研究了氯化胆碱+乙酰丙酸低共熔溶剂作为一种适用于二氧化碳捕集的材料。报告了该溶剂最相关的物理化学性质以及作为温度函数的二氧化碳溶解度。研究了该溶剂的腐蚀性，结果表明其性能优于胺基溶剂。采用密度泛函理论和分子动力学方法进行了理论研究，从纳米尺度分析了该流体的性质，以及它们与系统宏观行为及其二氧化碳捕集能力的关系。还研究了液-气界面的行为，并分析了其在二氧化碳吸收机理中的作用。所报道的实验与理论相结合的方法，全面展现了这种新型吸附剂对二氧化碳的行为，再加上其低成本以及该溶剂适宜的环境和毒理学性质，使其成为二氧化碳捕集技术应用的一个有前景的候选材料。
