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.
1. Theoretical and Computational Approaches to Predicting Ionic Liquid Properties - p. Page i 2. Cover - p. Page i 3. Front Matter - p. Page ii 4. Table of Contents - p. Page iii 5. Copyright - p. Page iv 6. Contributors - p. Page iv 7. About the authors - p. Page v 8. About the editors - p. Page xii 9. List of Illustrations - p. Page xiv 10. List of Tables - p. Page xv 11. Chapter 1 : Disclosing the hierarchical structure of ionic liquid mixtures by multiscale computational methods - p. Page xv 12. Chapter 2 : Electronic structure and topological analysis of ionic liquids - p. Page 62 13. Chapter 3 : Molecular dynamics simulations of ionic liquids - p. Page 84 14. Chapter 4 : Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents - p. Page 101 15. Chapter 5 : Temperature-dependent features in low-frequency spectra of ionic liquids - p. Page 146 16. Chapter 6 : QM/MM methodology for studying the influence of ionic liquids in chemical reactions - p. Page 181 17. Chapter 7 : Predictive molecular thermodynamic models for ionic liquids - p. Page 204 18. Chapter 8 : Numerical studies on nanoparticle stabilization in ionic liquid medium (IoNanofluids) - p. Page 237 19. Index - p. Page 259
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.
1. Theoretical and Computational Approaches to Predicting Ionic Liquid Properties - p. Page i 2. Cover - p. Page i 3. Front Matter - p. Page ii 4. Table of Contents - p. Page iii 5. Copyright - p. Page iv 6. Contributors - p. Page iv 7. About the authors - p. Page v 8. About the editors - p. Page xii 9. List of Illustrations - p. Page xiv 10. List of Tables - p. Page xv 11. Chapter 1 : Disclosing the hierarchical structure of ionic liquid mixtures by multiscale computational methods - p. Page xv 12. Chapter 2 : Electronic structure and topological analysis of ionic liquids - p. Page 62 13. Chapter 3 : Molecular dynamics simulations of ionic liquids - p. Page 84 14. Chapter 4 : Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents - p. Page 101 15. Chapter 5 : Temperature-dependent features in low-frequency spectra of ionic liquids - p. Page 146 16. Chapter 6 : QM/MM methodology for studying the influence of ionic liquids in chemical reactions - p. Page 181 17. Chapter 7 : Predictive molecular thermodynamic models for ionic liquids - p. Page 204 18. Chapter 8 : Numerical studies on nanoparticle stabilization in ionic liquid medium (IoNanofluids) - p. Page 237 19. Index - p. Page 259
