氯化胆碱
深共晶溶剂
共晶体系
氢键
乙二醇
分子间力
溶剂
密度泛函理论
材料科学
分子
化学工程
分子动力学
从头算
离子液体
化学
计算化学
有机化学
合金
催化作用
工程类
作者
Sara Rozas,Mert Atilhan,Santiago Aparício
摘要
The effect of water on the properties of an archetypical type III deep eutectic solvent [choline chloride : ethyleneglycol (1:2)] is analyzed using ab initio molecular dynamics simulations in the 0 to 60 wt. % water content range. The properties of the mixed fluids are studied considering nanostructuring, intermolecular forces (hydrogen bonding), the energy of interactions, dynamic properties, and domain analysis. The reported results confirm that the change in the properties of the studied deep eutectic solvent is largely dependent on the amount of water. The competing effect of water molecules for the available hydrogen bonding sites determines the evolution of the properties upon water sorption. The main structural features of the considered deep eutectic were maintained even for large water contents; thus, its hydrophilicity could be used for tuning fluid physicochemical properties.
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