Viscosities and other dynamic properties of ionic liquids by molecular dynamics simulations and structure-properts relations

通过分子动力学模拟和结构-性质关系研究离子液体的粘度和其他动态性质

• 批准号: 28424076
• 负责人: Professor Dr. Florian Müller-Plathe
• 金额: --
• 依托单位: Fachgebiet Physikalische Chemie
• 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/28424076?language=en
• 关键词: Viscosities; other; dynamic; properties; ionic

Equilibrium and non-equilibrium molecular dynamics techniques are used to predict the shear viscosity and related dynamic properties (diffusion coefficients of the ions and solutes, re-orientation times, ionic conductivity) of roomtemperature organic ionic liquids. Variations, including unphysical variations, of the molecular models are carried out, in order to find the moleculararchitectural features and molecular dynamical processes, which have a dominating influence on the viscosity and other macroscopic dynamical and transport coefficients. Rational quantitative structure-property relations are used to describe the connection between viscosity and molecular features and to predict viscosities of new ionic liquids.

采用平衡和非平衡分子动力学方法预测了室温有机离子液体的剪切粘度和相关的动力学性质（离子和溶质的扩散系数、重取向时间、离子电导率）。对分子模型进行了包括非物理变化在内的各种变化，以发现对粘度和其他宏观动力学和输运系数有决定性影响的分子结构特征和分子动力学过程。定量结构-性质关系被用来描述粘度与分子特征之间的关系，并用于预测新型离子液体的粘度。