发表机构
Indian Institute of Technology Madras（印度马德拉斯理工学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
通过全原子分子动力学模拟，发现平均极性域体积可统一描述不同离子液体的粘度和电导率，揭示输运的共同结构起源。
AI 中文摘要
开发能够定量预测离子液体宏观输运性质的分子尺度结构描述符仍然是一个长期存在的问题，其原因在于分子相互作用、纳米尺度组织和集体离子动力学之间的复杂相互作用。在此，我们使用全原子分子动力学模拟，在一系列具有化学上不同阴离子和不同烷基链长度的咪唑基离子液体中，建立了平衡微观结构与两个关键输运性质（粘度和离子电导率）之间的定量结构-性质关系。虽然粘度和离子电导率对烷基链长度和阴离子化学表现出不同的依赖性，但当以平均极性域体积表示时，这些看似不同的趋势在很大程度上汇聚到统一的关联上。特别是，这两种输运性质都表现出与平均极性域体积分数的系统性幂律标度，揭示了在化学上不同的离子液体中离子和动量输运变化背后的共同结构起源。这些结果确立了极性域体积作为物理动机的分子尺度描述符，并为将纳米尺度组织与离子液体中的宏观输运性质联系起来提供了一个通用的结构-性质框架。
英文摘要
Developing molecular scale structural descriptors that can quantitatively predict the macroscopic transport properties of ionic liquids remains a longstanding question, owing to the complex interplay between molecular interactions, nanoscale organization, and collective ion dynamics. Here, we use all atom molecular dynamics simulations to establish quantitative structure property relationships between the equilibrium microstructure and two key transport properties viscosity and ionic conductivity in a series of imidazolium based ILs with chemically distinct anions and varying alkyl chain lengths. While viscosity and ionic conductivity exhibit distinct dependencies on alkyl chain length and anion chemistry, these seemingly different trends largely collapse onto unified correlations when expressed in terms of the mean polar-domain volume. In particular, both transport properties exhibit systematic power-law scaling with the mean polar domain volume fraction, revealing a common structural origin underlying the variations in ion and momentum transport across chemically distinct ILs. These results establish polar-domain volume as a physically motivated molecular-scale descriptor and provide a general structure property framework for connecting nanoscale organization to macroscopic transport properties in ILs.
