Specific free energy picture and solvation structure formed in ionic liquids

离子液体表现出在普通溶剂中所没有的特殊的液体和/或溶剂化结构。在本课题中，为了阐明离子液体在分子和/或原子水平上的特定溶剂化，我们重点研究了离子液体中的CO2溶剂化，并通过分子模拟辅助液体结构分析和自由能计算，从溶剂化结构和能量的角度研究了离子液体中的CO2溶剂化；(2)离子液体中CO2质子蛋白的结构和热力学；(3)离子液体中CO2的电化学还原。

Ionic liqudis show specific liquid and/or solvation structure, which have never been found in ordinary solvents. In this subject, to elucidate specific solvation in ionic liquids at a molecular and/or atomistic level, we foucused on the CO2 solvation in ionic liquids and studied (1) CO2 solvation in ionic liquids in terms of solvation structure and energy by means of molecular simulation asisted liquid structure anakyses and free energy calculations, (2) structure and thermidynamics of CO2 protonatin in ionic liquids, and (3) CO2 electrochemical reduction in ionic liquids.