Multiscale simulations on the structure and dynamics of ionic liquids

离子液体结构和动力学的多尺度模拟

• 批准号: 92218816
• 负责人: Professor Dr. Robert Berger
• 金额: --
• 依托单位: Institut für Computerphysik (ICP)
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/92218816?language=en
• 关键词: Multiscale; simulations; structure; dynamics; ionic

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.

我们将继续发展一种多尺度方法，能够预测离子液体的体积和分子结构。我们的想法是在一个连续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）到中等规模的密度泛函理论方法（Car-Parrinello分子动力学），再到经典的原子分子动力学模拟，并可能超越粗粒度模型。因此，我们从具有单个离子和离子对的Lnngström长度尺度开始，并且相继地开发正确地代表小系统的有效势。逐步地，我们可以模拟更大的结构，直到长度和时间尺度达到最准确地解决了整体性质，也与溶质的溶剂化结构。这个过程可以从量子系统到经典系统迭代地应用，反之亦然，直到实现准确的“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。