Multiscale simulations on the structure and dynamics of ionic liquids

我们将继续开发一种能够预测离子液体体积和分子结构的多尺度方法。这个想法是在一个顺序的多尺度框架内处理选定的离子液体，从高度精确的从头算方法（后Hartree-Fock）到中尺度密度泛函数理论方法（Car-Parrinello分子动力学），再到经典的原子分子动力学模拟，甚至可能超越粗粒度模型。因此，我们从单个离子和离子对的Ångström长度尺度开始，依次开发正确表示小系统的有效势。渐渐地，我们可以模拟更大的结构，直到达到长度和时间尺度，最准确地解析体积性质和溶质的溶剂化结构。这个过程可以从量子系统迭代应用到经典系统，反之亦然，直到获得准确的“建模”描述，以合理的方式满足所涉及的主要尺度，并为预测和解释实验结果提供所需的框架。

We will continue to develop a multiscale approach capable of predicting the bulk and the molecular structure of ionic liquids. The idea is to treat selected ionic liquids within a sequential multiscale framework spanning from highly accurate ab initio methods (post Hartree-Fock) to medium scale density functional theory methods (Car-Parrinello molecular dynamics) up to classical atomistic molecular dynamics simulations and, possibly, beyond to coarse grained models. Therefore, we start from the Ångström length scale with the individual ions and ion pairs and, successively, develop effective potentials representing the small systems correctly. Progressively, we can simulate larger structures until length and time scales are reached which resolve most accurately the bulk properties and also the solvation structure with solutes. This procedure can be applied iteratively from the quantum system to the classical one and vice versa until an accurate ”modeling” description is achieved, satisfying in a reasonable way the main scales involved and providing the required framework for the prediction and interpretation of experimental results.