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Calculation to study reactions and impurities in ionic liquids as well as the gas phase behavior and thermal stability

研究离子液体中的反应和杂质以及气相行为和热稳定性的计算

基本信息

批准号：
29242968
负责人：
Professorin Dr. Barbara Kirchner
金额：
--
依托单位：
Mulliken Center for Theoretical Chemistry
依托单位国家：
德国
项目类别：
Priority Programmes
财政年份：
2006
资助国家：
德国
起止时间：
2005-12-31 至 2013-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/29242968?language=en
关键词：
Calculation study reactions impurities ionic

项目摘要

If we aim to understand order, dynamics and structure of ionic liquids, part of our work package is to systematically study intermolecular forces with the help of electronic structure calculations. Thereby a relation between the microscopic properties and the macroscopic behavior should be established. Molecular dynamics simulations aid in receiving insight into the degree of ordering, cluster formation and the dynamical behavior of ionic liquids. Interactions of ionic liquids with dissolved substances are studied with the help of firstprinciple simulations. The Car-Parrinello ansatz allows us to observe reactions like proton transfer. Furthermore, model reactions carried out in a molecular-mechanics(MM)-solvent and ion pairs dissolved in molecular liquids are within the scope of this proposal. Thereby structure-forming effects on molecular liquids and the interplay between the different components can be investigated. New structures will be built according to the rationale of the knowledge gained from investigated systems by simple substitution at the side chains and of ions. Analyzing the calculated properties of these new structures will enable us to predict their behavior as solvents in comparison to well-known ionic liquids.

如果我们的目标是了解离子液体的有序性、动力学和结构，我们的工作包的一部分是借助电子结构计算系统地研究分子间作用力。从而建立微观性质与宏观行为之间的关系。分子动力学模拟有助于深入了解离子液体的有序度、团簇形成和动力学行为。用第一性原理模拟方法研究了离子液体与溶解物质的相互作用。CAR-Parrinello ansatz让我们可以观察到质子转移等反应。此外，在分子力学(MM)-溶剂和溶解在分子液体中的离子对中进行的模型反应也在本建议的范围内。因此，可以研究分子液体的结构形成效应以及不同组分之间的相互作用。新的结构将根据从所研究的体系中获得的知识的基本原理，通过在侧链和离子上进行简单的取代来构建。分析这些新结构的计算性质将使我们能够预测它们作为溶剂的行为，并与众所周知的离子液体进行比较。

项目成果

期刊论文数量（9）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate.

DOI：
10.1021/ja906337p
发表时间：
2009-10
期刊：
Journal of the American Chemical Society
影响因子：
15
作者：
Wei Zhao;F. Leroy;B. Heggen;Stefan Zahn;B. Kirchner;S. Balasubramanian;F. Müller-Plathe
通讯作者：
Wei Zhao;F. Leroy;B. Heggen;Stefan Zahn;B. Kirchner;S. Balasubramanian;F. Müller-Plathe

Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide.