Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Offering an incredible diversity of characteristics and potential applications, ionic liquids have become an important part of numerous fields of science. However, selecting the most appropriate ionic liquid or mixture of ionic liquids for a particular purpose can be challenging. Theoretical Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behaviour and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Beginning with an introduction to ionic liquids, theoretical approaches, and the need for integrating theoretical research with experimental data, the book goes on to review a whole range of important approaches and properties. Beginning with a discussion of conformations, electronic structure and non-covalent interactions, it goes on to review microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use and combining the research knowledge of a global team of experts in the field, Theoretical Approaches to Predicting Ionic Liquid Properties is an indispensable tool for all those involved with the research, development and application of ionic liquids across a vast range of fields. Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observationsDiscusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interestCompares the accuracy and efficiency of different theoretical approaches for predicting ionic  liquid characteristic INDICE: 1. Introduction and Overview of Theoretical and Computational Approaches to Predicting Ionic Liquid Properties 2. Conformations, Electronic Structure and Non-covalent Interactions 3. Microstructure, Interfacial Properties and Solvation Dynamics in Ionic Liquids 4. Thermodynamic and Transport Properties in Ionic Liquids 5. Catalytic and Electrochemical Properties in Ionic Liquids

• ISBN: 978-0-12-820280-7
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 200
• Fecha Publicación: 01/09/2020
• Nº Volúmenes: 1
• Idioma: Inglés