论文标题
烷基咪唑基离子液体的结构，氢键和偶极特性：经典和第一原理分子动力学研究
Structural, hydrogen bonding and dipolar properties of alkyl imidazolium-based ionic liquids: a classical and first-principles molecular dynamics study
论文作者
论文摘要
离子液体（ILS）具有可调节且广泛的结构，化学和电子特性，使该类别的材料适用于下一代电子产品中的各种前沿应用。然而，它们的内在复杂性需要特别注意，实验探针仍在揭示批量IL中发生的相互作用和与用于构建设备的实心基材的界面上的相互作用。这项工作通过分子建模对这些基本相互作用进行了原子洞察，以补充实验仍然无法访问的信息。特别是，我们通过经典和第一原则分子动力学模拟的协同作用，了解了一系列烷基基于咪唑的IL的化学键，结构，电荷分布和偶极性能的性质。特别强调氢键网络形成能力的关键问题，取决于阴离子的性质或阳离子的烷基链的长度。氢键强度是ILS的内聚和排序特征的基本指标，在这方面，可以利用以促进IL的不同行为，或者在电子设备中使用时使用了不同的行为。
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their intrinsic complexity call for special attention and experimental probes have still limitations in unraveling the interactions occurring both in the bulk IL and at the interface with the solid substrates used to build the devices. This works provides an atomistic insight into these fundamental interactions by molecular modeling to complement the information still not accessible to experiments. In particular, we shed some light on the nature of the chemical bonding, structure, charge distribution and dipolar properties of a series of alkyl-imidazolium-based ILs by a synergy of classical and first-principles molecular dynamics simulations. Special emphasis is given to the crucial issue of the hydrogen bond network formation ability depending either on the nature of the anion or on the length of the alkyl chain of the cation. The hydrogen bond strength is a fundamental indicator of the cohesive and ordering features of the ILs and, in this respect, might be exploited to foster a different behaviour of the IL used a bulk medium or when used in electronic devices.
