Multiscale simulations on the structure and dynamics of ionic liquids

我们将开发一种多尺度方法，能够预测离子液体的体积和分子结构，以及它们的一些微观和宏观性质。我们的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），到中等尺度密度泛函数理论方法（平波和Car-Parrinello方法），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。我们将从单个离子和离子对的Ǻngström长度尺度开始，然后依次开发准确代表小系统的有效势，以便能够模拟逐渐变大的结构，直到达到长度和时间尺度，最准确地解析体积性质以及溶质的溶剂化结构。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 develop a multiscale approach capable of predicting the bulk and the molecular structure of ionic liquids and some of their micro- and macroscopic properties. Our 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 (plain waves and Car-Parrinello methods) up to classical atomistic molecular dynamics simulations and possibly beyond to coarse grained models. We will start from the Ǻngström length scale with the individual ions and ion pairs and then successively develop effective potentials representing accurately the small systems to be able to simulate progressively 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.