Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.
J Chem Phys. 2012 Jul 28;137(4):044508. doi: 10.1063/1.4737388.
Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in practical applications. To elucidate some of the physical aspects behind transport properties of RTILs, extensive classical molecular dynamics calculations are reported. Here, in particular, bulk viscosities and ionic conductivities of butyl-methyl-imidazole based RTILs are presented over a wide range of temperatures. The dependence of the properties of the liquids on simulation parameters, e.g., system-size effects or the choice of the interaction potential, is analyzed in detail.
室温离子液体（RTILs）在过去十年中因其新颖且高度可定制的特性而引起了科学界的广泛关注。然而，它们的高粘度对 RTILs 在实际应用中的使用造成了严重的限制。为了阐明 RTILs 输运性质背后的一些物理方面，我们进行了广泛的经典分子动力学计算。在这里，我们特别展示了基于丁基-甲基-咪唑的 RTILs 在很宽的温度范围内的体粘度和离子电导率。分析了液体性质对模拟参数的依赖性，例如系统尺寸效应或相互作用势的选择。
