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Theoretical and Computational Approaches to Predicting Ionic Liquid Properties - 1st Edition - ISBN: 9780128202807, 9780128202814

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

1st Edition

Editors: Aswathy Joseph Suresh Mathew
eBook ISBN: 9780128202814
Paperback ISBN: 9780128202807
Imprint: Elsevier
Published Date: 18th November 2020
Page Count: 290
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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.

Key Features

  • 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

Readership

Chemists across a range of fields involved with the theoretical investigation and application of ionic liquids, in particular theoretical, organic, green and materials chemists. In addition, all those who employ ionic liquids in their work, including chemical engineers, materials scientists, pharmaceutical scientists, engineers, and environmental scientists across both academia and industry

Table of Contents

1. Introduction

Aswathy Joseph

2. Molecular Dynamic Simulation of Ionic Liquids

B.L. Bhargava

3. Numerical studies on nanoparticle stabilization in ionic liquid medium (IoNanofluids)

Alina Adriana Minea

4. Electronic Structure and Topological Analysis of Ionic Liquids

Vijayalakshmi K. P. and Eapen Thomas

5. Structure and non-covalente interactions in ionic liquids mixtures and deep eutectic solvents

M. Natália Dias Soeiro Cordeiro

6. QM/MM Methodology for studying Ionic Liquids

Minu Elizabeth Thomas

7. Theoretical approaches to studying Ionic Liquid Nanostructure and Microstructure Domains

Stefano Passerini

8. Temperature Dependent Features in Low-Frequency Spectra of Ionic Liquids

Hideaki Shirota

9. Predictive molecular thermodynamic models for ionic liquids

Zhigang Lei, Chengna Dai and Gangqiang Yu

Details

No. of pages:
290
Language:
English
Copyright:
© Elsevier 2020
Published:
18th November 2020
Imprint:
Elsevier
eBook ISBN:
9780128202814
Paperback ISBN:
9780128202807

About the Editors

Aswathy Joseph

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.

Affiliations and Expertise

PhD, School of Chemical Sciences, Mahatma Gandhi University, Kottayam, Kerala, India

Suresh Mathew

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 nano photocatalysis, ionic liquids, ferrofluids, metal–organic frameworks, eco-friendly propellant oxidizers, and thermal decomposition of solids. He supervises many doctoral and M.Phil students at the department.

Affiliations and Expertise

School of Chemical Sciences (SCS) and Advanced Molecular Materials Research Centre (AMMRC), Mahatma Gandhi University, Kottayam, Kerala, India

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