Proton Microenvironment and Interfacial Structure of Sulfonic-Acid-Functionalized Ionic Liquids
Proton Microenvironment and Interfacial Structure of Sulfonic-Acid-Functionalized Ionic Liquids
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磺酸功能化离子液体的质子微环境和界面结构
DOI：
10.1021/acs.jpcc.5b02814
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发表时间：
2015-09-03
影响因子：
3.7
通讯作者：
Xing, Huabin
中科院分区：
文献类型：
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作者：
Shan, Weida;Yang, Qiwei;Xing, Huabin
磺酸功能化离子液体(SFIL)在催化反应和开发新型质子导电材料方面表现出良好的性能。本文采用基于离子对电荷方法的分子动力学模拟方法，研究了几种典型的超临界流体在体相和真空-液界面区的结构特征。结果表明，阴离子在决定超临界流体中末端磺酸质子的微环境中起着关键作用，而碱性阴离子较少会导致磺酸质子与阴离子的缔合作用较弱。由于不同磺酸基团之间的强相互作用，在SFIL中存在着明显的磺酸侧链聚集。在离子液体的阳离子侧链上引入磺酸基团后，烷基尾环和吡啶环在真空-液界面上的有序性发生了急剧变化，阴离子的性质也发生了变化。
Sulfonic-acid-functionalized ionic liquids (SFILs) have shown promising performance in catalytic reactions and development of new proton conductive materials. In this work, molecular dynamic simulation based on the ion pair charge approach has been performed to investigate the structural characteristic of several typical SFILs in both bulk liquids and the vacuum–liquid interfacial region. The results showed that anions play a critical role in determining the microenvironment of the terminal sulfonic acid proton in SFILs, and less basic anions lead to a much weaker association of sulfonic acid protons with anions. A significant aggregation of sulfonic acid side chains existed in SFILs because of the strong interaction between different sulfonic acid groups. A sharp change in the ordering preference of alkyl tails and pyridine rings at vacuum–liquid interfaces was observed after the introduction of a sulfonic acid group to the side chain of the cation of ionic liquids, and the properties of the anions have ...