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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Segregation of ions at the interface: molecular dynamics studies of the bulk and liquid-vapor interface structure of equimolar binary mixtures of ionic liquids
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Segregation of ions at the interface: molecular dynamics studies of the bulk and liquid-vapor interface structure of equimolar binary mixtures of ionic liquids

机译：界面处的离子离析：离子液体等摩尔二元混合物的本体和液-气界面结构的分子动力学研究

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摘要

The structures of three different equimolar binary ionic liquid mixtures and their liquid-vapor interface have been studied using atomistic molecular dynamics simulations. Two of these binary mixtures were composed of a common cation 1-n-butyl-3-methylimidazolium and varying anions (chloride and hexafluorophosphate in one of the mixtures and chloride and trifluoromethanesulfonate in the other) and the third binary mixture was composed of a common anion, trifluoromethanesulfonate and two imidazolium cations with ethyl and octyl side chains. Binary mixtures with common cations are found to be homogeneous. The anions are preferentially located near the ring hydrogen atoms due to H-bonding interactions. Segregation of ions is observed at the interface with an enrichment of the liquid-vapor interface layer by longer alkyl chains and bigger anions with a distributed charge. The surface composition is drastically different from that of the bulk composition, with the longer alkyl tail groups and bigger anions populating the outermost layer of the interface. The longer alkyl chains of the cations and trifluoromethanesulfonate anions with a smaller charge density show orientational ordering at the liquid-vapor interface.
机译：使用原子分子动力学模拟研究了三种不同的等摩尔二元离子液体混合物的结构及其液汽界面。这些二元混合物中的两种由共同的阳离子1-n-丁基-3-甲基咪唑鎓和各种阴离子（一种混合物中的氯离子和六氟磷酸根，另一种中的氯离子和三氟甲磺酸根）组成，第三种二元混合物由一种公共离子组成。阴离子，三氟甲磺酸盐和两个带有乙基和辛基侧链的咪唑阳离子。发现具有普通阳离子的二元混合物是均匀的。由于氢键相互作用，阴离子优选位于环氢原子附近。在界面处观察到离子的偏析，通过更长的烷基链和更大的带有分布电荷的阴离子使液体-蒸汽界面层富集。表面组成与本体组成有很大不同，较长的烷基尾基和较大的阴离子遍布界面的最外层。阳离子和具有较小电荷密度的三氟甲磺酸根阴离子的较长烷基链在液-气界面处显示取向顺序。

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