Theoretical and Computational Approaches to Predicting Ionic Liquid Properties
eBook - ePub

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

  1. 290 pages
  2. English
  3. ePUB (mobile friendly)
  4. Available on iOS & Android
eBook - ePub

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

About this book

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

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Yes, you can access Theoretical and Computational Approaches to Predicting Ionic Liquid Properties by Aswathy Joseph,Suresh Mathew in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Physical & Theoretical Chemistry. We have over one million books available in our catalogue for you to explore.

Table of contents

  1. Cover
  2. Front Matter
  3. Table of Contents
  4. Copyright
  5. Contributors
  6. About the authors
  7. About the editors
  8. List of Illustrations
  9. List of Tables
  10. Chapter 1 : Disclosing the hierarchical structure of ionic liquid mixtures by multiscale computational methods
  11. Chapter 2 : Electronic structure and topological analysis of ionic liquids
  12. Chapter 3 : Molecular dynamics simulations of ionic liquids
  13. Chapter 4 : Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents
  14. Chapter 5 : Temperature-dependent features in low-frequency spectra of ionic liquids
  15. Chapter 6 : QM/MM methodology for studying the influence of ionic liquids in chemical reactions
  16. Chapter 7 : Predictive molecular thermodynamic models for ionic liquids
  17. Chapter 8 : Numerical studies on nanoparticle stabilization in ionic liquid medium (IoNanofluids)
  18. Index
  19. A