Theoretical And Computational Approaches To Predicting Ionic Liquid Properties

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

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 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, 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

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.

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.

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.

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.