Elsevier Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior 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. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, 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, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. Review A guide to effective selection and assessment of theoretical methods for the study and prediction of ionic liquid characteristics From the Back Cover 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. About the Author Aswathy Joseph received her Bachelor’s degree and Master’s degrees in Chemistry from the University of Kerala, India, before moving on to Mahatma Gandhi University (MGU), Kottayam, Kerala. She has many publications in reputed international journals including two major reviews. Her areas of research interest are ionic liquids, ferrofluids, IoNanofluids, polymer-ionic liquid thin films and magneto-luminescent nanomaterials. Aswathy has additionally presented many national and international conference papers, and is presently contributing to a number of books based on her research area. Suresh Mathew received his M.Sc. in Applied Chemistry from the University of Cochin, India, and his Ph.D. in Chemistry from the University of Kerala, India. He received the Alexander von Humboldt Fellowship for his postdoctoral research at Fraunhofer Institute fur Chemische Technologie (ICT), Karlsruhe, Germany. Currently, he is a Professor of Inorganic Chemistry at the School of Chemical Sciences, Mahatma Gandhi University (MGU), Kerala (India). He is also the Founder Director of the Advanced Molecular Materials Research Centre (AMMRC) at MGU. His areas of research are in n