通过分子模拟研究表面官能团对沸石模板碳中离子液体结构和动力学性质的影响
On the effect of surface functional groups on the structural and dynamical properties of an ionic liquid confined in zeolite templated carbons studied through molecular simulations
摘要：
多孔碳用于广泛的应用，包括用于能量存储的电化学双层电容器，其中限制下的电解质离子性质对系统的性能至关重要。虽然许多合成技术导致表面官能团的存在，但它们对电解质离子的吸附和扩散的影响仍然知之甚少。在这项研究中，我们研究了表面化学对吸附离子的动力学和结构性质的影响，通过分子动力学模拟的纯离子液体与几个沸石模板碳接触。使用三种结构探索官能团的空间和特定影响：没有任何官能团的结构;具有酯、羟基、酸酐酸和羧基官能团的结构;以及其中氧和氢原子被碳原子取代的结构。我们表明，功能化有一个有限的限制电解质的结构上的影响，但影响的扩散系数，和官能团的结构和化学性质的相对重要性是不相同的，这取决于所考虑的离子类型和属性。
英文摘要：
Porous carbons are used in a wide range of applications, including electrochemical double layer capacitors for energy storage, in which electrolyte ion properties under confinement are crucial for the performance of the systems. While many synthesis techniques lead to the presence of surface functional groups, their effect on the adsorption and diffusion of electrolyte ions is still poorly understood. In this study we investigate the effect of surface chemistry on dynamical and structural properties of adsorbed ions through molecular dynamics simulations of a neat ionic liquid in contact with several zeolite templated carbons. The steric and specific influence of functional groups is explored using three structures: a structure without any functional groups; a structure with ester, hydroxyl, anhydride acid and carboxyl functional groups; and a structure where the oxygen and hydrogen atoms are replaced by carbon atoms. We show that the functionalization has a limited impact on the structure of the confined electrolyte but affects the diffusion coefficients, and that the relative importance of the structure and chemical nature of the functional groups is not the same depending on the ion type and property considered.
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