Theoretical and Computational Approaches to Predicting Ionic Liquid Properties
Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Author: Aswathy Joseph

Publisher: Elsevier

Published: 2020-11-18

Total Pages: 292

ISBN-13: 0128202815

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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

Sustainable Carbon Capture
Sustainable Carbon Capture

Author: Humbul Suleman

Publisher: CRC Press

Published: 2022-02-16

Total Pages: 383

ISBN-13: 1000537412

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A comprehensive resource on different aspects of sustainable carbon capture technologies including recent process developments, environmentally friendly methods, and roadmaps for implementations. It discusses also the socio-economic and policy aspects of carbon capture and the challenges, opportunities, and incentives for change with a focus on industry, policy, and governmental sector. Through applications in various fields of environmental health, and four selected case studies from four different practical regimes of carbon capture, the book provides guidelines for sustainable and responsible carbon capture and addresses current and future global energy, environment, and climate concerns.

Polymers and Additives in Extreme Environments
Polymers and Additives in Extreme Environments

Author: Johannes Karl Fink

Publisher: John Wiley & Sons

Published: 2021-09-08

Total Pages: 530

ISBN-13: 1119851378

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POLYMERS AND ADDITVES IN EXTREME ENVIRONMENTS Uniquely catalogs polymers and additives for uses in extreme applications such as in high or low pressure, high or low temperature, deep water and other special applications. The book includes chapters on aqueous environments including polymeric membranes for water purification and wastewater treatment; extreme pressure environments such as oils and lubricants for combustion engines as well as materials used for deep drilling such as surfactants, scale inhibitors, foaming agents, defoamers, propellants, fracturing fluids; extreme temperatures is subdivided in high and low temperature applications including gasketing materials, fuel tank sealants, expulsion bladders, fuel cell materials, and on the other hand, cold weather articles and thermoregulatory textiles; electrical applications include solar cell devices, triboelectric generators, fuel cell applications, electrochromic materials and batteries; medical applications include polymers for contact lenses, materials for tissue engineering, sophisticated drug delivery systems; aerospace applications include outer space applications such as low temperature and pressure, also cosmic rays, outgassing, and atomic erosion, as well as materials for electrostactic dissipative coatings and space suits; a final chapter detailing materials that are used in other extreme environments, such as adhesives, and polymeric concrete materials. Audience Materials and polymer scientists working in manufacturing and plastics, civil and mechanical engineers in various industries such as automotive, aircraft, space, marine and shipping, electronics, construction, electrical, etc. will find this book essential. The book will also serve the needs of engineers and specialists who have only a passing contact with polymers and additives in industrial setting need to know more.

Advances in Heterocyclic Chemistry
Advances in Heterocyclic Chemistry

Author: Eric F.V. Scriven

Publisher: Elsevier

Published: 2023-02-07

Total Pages: 296

ISBN-13: 0443193150

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Advances in Heterocyclic Chemistry, Volume 139, the latest release in this definitive series on the field of heterocyclic chemistry, combines descriptive synthetic chemistry and mechanistic insights to yield an understanding on how chemistry drives the preparation and useful properties of heterocyclic compounds. Topics in this new release include Application of the Fischer indole synthesis in medicinal chemistry, Oxindole Synthesis via C-H Activation Methods, Ring-Closing Metathesis in the Synthesis of Fused Indole Structures, Synthesis of fuller heterocycles, The Literature of Heterocyclic Chemistry, Part XX, 2020, and Heterocyclic Zwitterions Based on Coupled Polymethines. - Presents what is considered to be the definitive serial in the field of heterocyclic chemistry - Serves as the go-to reference for organic chemists, polymer chemists and many biological scientists - Provides the latest comprehensive reviews written by established authorities in the field - Combines descriptive synthetic chemistry and mechanistic insights to enhance understanding on how chemistry drives the preparation and useful properties of heterocyclic compounds

Molecular Basics of Liquids and Liquid-Based Materials
Molecular Basics of Liquids and Liquid-Based Materials

Author: Katsura Nishiyama

Publisher: Springer Nature

Published: 2022-01-03

Total Pages: 469

ISBN-13: 981165395X

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This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries
Theoretical Insights into the Electrochemical Properties of Ionic Liquid Electrolytes in Lithium-Ion Batteries

Author: Leila Maftoon-Azad

Publisher: CRC Press

Published: 2024-09-17

Total Pages: 75

ISBN-13: 1040157610

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This book provides a concise overview of the use of ionic liquids as electrolytes in lithium-ion batteries (LIBs) from a theoretical and computational perspective. It focuses on computational studies to understand the behavior of lithium ions in different ionic liquids and to optimize the performance of ionic liquid-based electrolytes. The main features of the book are as follows: • Provides a thorough understanding of the theoretical and computational aspects of using ionic liquids as electrolytes in LIBs, including the evaluation and reproducibility of the theoretical paths. • Covers various computational methods such as density functional theory, molecular dynamics, and quantum mechanics that have been used to study the behavior of lithium ions in different solvents and to optimize the performance of ionic liquid-based electrolytes. • Discusses recent advances such as new computational methods for predicting the properties of ionic liquid-based electrolytes, new strategies for improving the stability and conductivity of these electrolytes, and new approaches for understanding the kinetics and thermodynamics of redox reactions with ionic liquids. • Suggests how theoretical insights can be translated into practical applications for improving performance and safety. This monograph will be of interest to engineers working on LIB optimization.

Nanotechnology-Based Industrial Applications of Ionic Liquids
Nanotechnology-Based Industrial Applications of Ionic Liquids

Author: Inamuddin

Publisher: Springer Nature

Published: 2020-09-03

Total Pages: 408

ISBN-13: 3030449955

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Numerous solvents used in chemical processes have poisonous and unsafe properties that pose significant ecological concerns ranging from atmospheric emissions to the contamination of water effluents. To combat these ecological threats, over the course of the past two decades, the field of green chemistry has grown to develop more natural reaction processes and techniques involving the use of nonconventional solvents to diminish waste solvent production and thus decrease negative impact on the environment. Ionic liquids in particular are more environmentally friendly substitutes to conventional solvents, and as such, have seen more widespread use in the past decade. They have been used in such processes as extraction, separation, purification of organic, inorganic, and bioinorganic compounds, reaction media in biochemical and chemical catalysis, green organic and drug synthesis, among other industrial applications. Thus, in proving themselves a suitable greener media for economic viability in chemical processes, ionic liquids are leading to more sustainable development. This edition explores the application of ionic liquids as a green solvent. It contains a state-of-the-art overview on ionic liquids as green solvents for chemical processes and techniques, as well as some of their useful industrial applications.

The Properties of Energetic Materials
The Properties of Energetic Materials

Author: Mohammad Hossein Keshavarz

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-10-25

Total Pages: 245

ISBN-13: 3110740249

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For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

Ionic Liquids
Ionic Liquids

Author: Alexander Kokorin

Publisher: IntechOpen

Published: 2011-02-28

Total Pages: 0

ISBN-13: 9789533073491

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Ionic Liquids (ILs) are one of the most interesting and rapidly developing areas of modern physical chemistry, technologies and engineering. This book, consisting of 29 chapters gathered in 4 sections, reviews in detail and compiles information about some important physical-chemical properties of ILs and new practical approaches. This is the first book of a series of forthcoming publications on this field by this publisher. The first volume covers some aspects of synthesis, isolation, production, modification, the analysis methods and modeling to reveal the structures and properties of some room temperature ILs, as well as their new possible applications. The book will be of help to chemists, physicists, biologists, technologists and other experts in a variety of disciplines, both academic and industrial, as well as to students and PhD students. It may help to promote the progress in ILs development also.

The Structure of Ionic Liquids
The Structure of Ionic Liquids

Author: Ruggero Caminiti

Publisher: Springer Science & Business Media

Published: 2013-11-09

Total Pages: 202

ISBN-13: 3319016989

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This volume describes the most recent findings on the structure of ILs interpreted through cutting-edge experimental and theoretical methods. Research in the field of ionic liquids (ILs) keeps a fast and steady pace. Since these new-generation molten salts first appeared in the chemistry and physics landscape, a large number of new compounds has been synthesized. Most of them display unexpected behaviour and possess stunning properties. The coverage in this book ranges from the mesoscopic structure of ILs to their interaction with proteins. The reader will learn how diffraction techniques (small and large angle X-Ray and neutron scattering, powder methods), X-Ray absorption spectroscopies (EXAFS/XANES), optical methods (IR, RAMAN), NMR and calorimetric methods can help the study of ILs, both as neat liquids and in mixtures with other compounds. It will enable the reader to choose the best method to suit their experimental needs. A detailed survey of theoretical methods, both quantum-chemical and classical, and of their predictive power will accompany the exposition of experimental ones. This book is a must read for postgraduate students, for post-docs, and for researchers who are interested in understanding the structural properties of ILs.