Theoretical and Computational Approaches to Predicting Ionic Liquid Properties


Book 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. 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




Ionic Liquids


Book Description

This comprehensive database on physical properties of pure ionic liquids (ILs) contains data collected from 269 peer-reviewed papers in the period from 1982 to June 2008. There are more than 9,400 data points on the 29 kinds of physicochemical properties for 1886 available ionic liquids, from which 807 kinds of cations and 185 kinds of anions were extracted. This book includes nearly all known pure ILs and their known physicochemical properties through June 2008. In addition, the authors incorporate the main applications of individual ILs and a large number of references. Nearly 50 tables include typical data, experimental and modelling or simulation comparison, and model parameters, enhancing the application of ILs 100 figures--from QSPR, EOS and gE models to quantum and molecular simulations--help readers understand ILs at molecular level Applications illustrate the role of IL properties in industry, in particular the development of novel clean processes and products




Ionic Liquid Bulk and Interface Properties


Book Description

In this thesis, Till Cremer investigates the bulk properties of ionic liquids (IL), the IL/vacuum interface and the IL/solid interface. For these studies the author primarily uses angle-resolved X-ray photoelectron spectroscopy under ultrahigh vacuum conditions. ILs represent a class of materials with unique physico-chemical properties. Many applications take advantage of the extremely low vapor pressure of aprotic ILs to fabricate permanent, non-volatile liquid coatings on solid materials. The author focuses on issues related to thin IL coatings, in particular concerning new catalytic concepts such as the supported ionic liquid phase (SILP) and solid catalyst with ionic liquid layer (SCILL) systems. Till Cremer presents a number of fundamental contributions to the new field of "Ionic Liquid Surface and Interface Science". Highlights are his results concerning anion/cation-interactions and the growth of ultrathin layers of ionic liquids on various substrates in the context of supported ionic liquid catalysis. His results have significantly contributed to the present level of understanding in the field and accordingly he is author and coauthor of ten publications on the topic in high-ranked journals.




Ionic Liquids further UnCOILed


Book Description

Critical overviews from the front line of ionic liquids research Ionic Liquids Further UnCOILed: Critical Expert Overviews continues the discussion of new processes and developments in ionic liquid technology introduced in the first volume. Written by an international group of key academic and industrial chemists, this next book in the series includes eleven overviews of specific areas of ionic liquid chemistry including: Physicochemical properties of ionic liquids A patent survey Ionic liquid membrane technology Engineering simulations Molecular simulations The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, while also offering consistent abbreviations of ionic liquids throughout the text. The value of Ionic Liquids Further UnCOILed: Critical Expert Overviews lies in the authors’ expertise and their willingness to share it with the reader. Included in the book is insight into typical problems related to experimental techniques, selection of liquids, and variability of data—all of which were overseen by Professor Ken Seddon, one of the book’s editors and a world leader in ionic liquids. This book is a must read for R&D chemists in industrial, governmental, and academic laboratories, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.




23 European Symposium on Computer Aided Process Engineering


Book Description

Ionic liquids that have tailored structures with an array of unique functional properties can have important applications in areas such as C02 capture and sequestration, sulfur removal from fuels, energy storage, biomass pretreatment, and chemical separations. Within the computer-aided molecular design (CAMD) framework, a characterization based method was combined with chemometric and property clustering techniques in reverse problem formulation to the design of ionic liquid (IL) structures corresponding to particular physical properties. Infrared spectra generated from density functional theory simulation were used for capturing information on molecular architecture and calibration of latent variable property models to synthesize ILs in a logical and systematic methodology.




Handbook of Ionic Liquids


Book Description

Handbook of Ionic Liquids A one-stop reference for researchers interested in ionic liquids and their applications Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability, constitutes an overview of the latest advances in ionic liquid chemistry. It offers a comprehensive summary of the development history of ionic liquids, their design, and the diverse array of applications—including green and sustainable synthesis, catalysis, drug development and medicine, biotechnology, materials science, and electrochemistry. The authors explain a variety of processes used to develop novel materials with ionic liquids and describe likely future developments using practical examples taken from contemporary research and development in the field. The book includes discussions of biomass conversion, CO2 capture, and more. You’ll also discover: A thorough introduction to the theory of ionic liquids, as well as their different types and recycling methods Comprehensive explorations of the physico-chemical properties of ionic liquids Practical discussions of ionic liquid synthesis and analysis, including green synthesis and heterocyclic chemistry applications Summary of the use of ionic liquids in materials science, including polymers, energy conversion, and storage devices Perfect for organic, catalytic, physical, analytical, and environmental chemists, Handbook of Ionic Liquids: Fundamentals, Applications, and Sustainability will also benefit electrochemists, materials scientists, and biotechnologists with an interest in ionic liquids and their application.




Ionic Liquids


Book Description

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.




Ionic Liquids Completely UnCOILed


Book Description

Critical overviews from the front line of ionic liquids research Ionic Liquids Completely UnCOILed: Critical Expert Overviews concludes the discussion of new processes and developments in ionic liquid technology introduced in the previously published volumes, Ionic Liquids UnCOILed and Ionic Liquids Further UnCOILed. The goal of this volume is to provide expert overviews that range from applied to theoretical, synthetic to structural, and analytical to toxicological. The value of book lies in the authors’ expertise, and their willingness to share it with the reader. Written by an international group of chemists, the book presents eleven overviews of specific areas of ionic liquid chemistry including: What is an Ionic Liquid? Molecular modelling Crystallography Chemical engineering of ionic liquid processes Toxicology and Biodegradation Organic reaction mechanisms Edited by Professor Ken Seddon and Dr Natalia Plechkova, world leaders in the field of ionic liquids, this book is a must read for R&D chemists, educators, and students, and for commercial developers of environmentally sustainable processes. It offers insight and appreciation for the direction in which the field is going, while also highlighting the best published works available, making it equally valuable to new and experienced chemists alike.