Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

著者名：Joseph, Aswathy (EDT)/Mathew, Suresh (EDT)

Elsevier（2020/11/18発売）

• 言語：ENG
• ISBN：9780128202807
• eISBN：9780128202814

Description

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.- Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations- Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest- Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics

Table of Contents

1. Introduction2. Molecular Dynamic Simulation of Ionic Liquid3. Numerical studies on nanoparticle stabilization in ionic liquid medium (IoNanofluids)4. Electronic Structure and Topological Analysis of Ionic Liquids5. Structure and non-covalente interactions in ionic liquids mixtures and deep eutectic solvents6. QM/MM Methodology for studying Ionic Liquids7. Theoretical approaches to studying Ionic Liquid Nanostructure and Microstructure Domains8. Temperature Dependent Features in Low-Frequency Spectra of Ionic Liquids9. Predictive molecular thermodynamic models for ionic liquids