离子液体中的纳米畴：分子动力学研究的统计力学定义
Nanoscale domains in ionic liquids: A statistical mechanics definition for molecular dynamics studies
摘要：
离子液体中纳米尺度的超分子结构域的存在是离子液体研究的一个重要课题。它们存在的假设并不符合普遍的共识，因为它们的定义似乎是基于特别的任意标准，而不是基于物理学的普遍和坚实的第一原理。本文基于统计力学的第一性原理，提出了一个合适的超分子结构域的定义。这些原则可以通过应用最近开发的采用自适应分子分辨率的计算工具来实现。该方法可以识别的最小区域的液体的原子的细节是严格要求的，而外部起着通用的无结构的热力学水库的作用。我们考虑四种不同的咪唑基离子液体，并表明，确实可以定量地表示液体作为一个原子的自我包含的nanodrophets嵌入在一个通用的热力学浴的集合。这种纳米液滴表达了IL中异质性的特征长度尺度。
英文摘要：
One of the many open questions concerning Ionic Liquids (ILs) is the existence of nanoscale supramolecular domains which characterize the bulk. The hypothesis of their existence does not meet a general consensus since their definition seems to be based on ad hoc arbitrary criteria rather than on general and solid first principles of physics. In this work, we propose a suitable definition of supramolecular domains based on first principles of statistical mechanics. Such principles can be realized through the application of a recently developed computational tool which employs adaptive molecular resolution. The method can identify the smallest region of a liquid for which the atomistic details are strictly required, while the exterior plays the role of a generic structureless thermodynamic reservoir. We consider four different imidazolium-based ILs and show that indeed one can quantitatively represent the liquid as a collection of atomistically self-contained nanodroplets embedded in a generic thermodynamic bath. Such nanodroplets express a characteristic length scale for heterogeneity in ILs.
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