论文标题
限制下的离子液体：从离子的系统变化和孔径的系统变化到对复杂多孔碳的结构和动力学的理解
Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons
论文作者
论文摘要
我们使用与一系列纳米多孔碳接触的离子液体的分子模拟来研究离子大小，孔径，孔拓扑，孔隙拓扑和吸附离子性能之间的相关性。我们表明，扩散系数随阴离子的大小而增加，令人惊讶的是，吸附离子的数量。两种发现都用限制来解释：当孔内种群增加时，额外的离子位于较不受限制的位点，弥漫性更快。孔隙扩大的模拟，同时保持拓扑持续的舒适感。跨结构的属性的解释更具挑战性。一个有趣的观点是，较小的毛孔不一定会导致更大的限制。在这项工作中，观察到中间孔径的最高限制度。我们还显示了吸附离子的数量与最大孔径与孔径直径之间的比率之间的相关性。
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients increase with the anion size and, surprisingly, with the quantity of adsorbed ions. Both findings are interpreted in terms of confinement: when the in-pore population increases additional ions are located in less confined sites and diffuse faster. Simulations in which the pores are enlarged while keeping the topology constant comfort these observations. The interpretation of properties across structures is more challenging. An interesting point is that smaller pores do not necessarily lead to larger confinement. In this work, the highest degrees of confinements are observed for intermediate pore sizes. We also show a correlation between the quantity of adsorbed ions and the ratio between the maximum pore diameter and the pore limiting diameter.
