Solvation and Transport Properties of Solutes in Ionic Liquids PDF Download
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Author: Volker Lesch
Publisher:
ISBN:
Category :
Languages : en
Pages : 163
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Author: Volker Lesch
Publisher:
ISBN:
Category :
Languages : en
Pages : 163
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Book Description
Author: Kenneth R. Seddon
Publisher: John Wiley & Sons
ISBN: 1118435001
Category : Science
Languages : en
Pages : 348
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Book Description
Ionic Liquids UnCOILed presents decisively important reviews on new processes and recent developments in ionic liquid technology with an emphasis on commercial applications in which ionic liquids are replacing, or may replace, processes currently using conventional solvents. Ranging from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, the book features eleven chapters written by an international group of key academic and industrial chemists, exercising the judicious evaluation which they are uniquely qualified to do. This book is a must for R&D chemists in industrial, governmental and academic laboratories, and for commercial developers of environmentally-friendly, sustainable processes.
Author: Aswathy Joseph
Publisher: Elsevier
ISBN: 0128202815
Category : Science
Languages : en
Pages : 292
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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
Author: Alexander Kokorin
Publisher: BoD – Books on Demand
ISBN: 9533073497
Category : Science
Languages : en
Pages : 752
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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.
Author: Brian Conway
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
This dissertation is comprised of three primary chapters which describe studies of the unique structure and dynamics present in ionic liquids and their mixtures with conventional solvents. Ionic liquids differ from conventional dipolar solvents in that consist of charge-separated ions, which allow for a richer variety of solvation structures than do dipolar solvents. Ionic liquids often have intriguing morphologies and dynamics, which are strongly influenced by the attractive and repulsive components of the constituent ions. When other solvents are added to create binary mixtures, these structural and dynamical peculiarities can be enhanced or largely eliminated. In this dissertation we examine ionic liquid structure and dynamics on a molecular level through molecular dynamics simulations. These simulations both help explain experimentally observed trends and provide new insights into these complex systems.Chapter 2 reports studies of the rotational behavior of 1-butyl-3-methylimidazolium tetrafluoroborate ([Im41][BF4]) mixed with acetonitrile (CH3CN). This study was performed in part to validate the dynamics of a force field later used to study solvation, but also out of interest in understanding the modes of motion by which the solvent or a benzene solute rotates. To do so, we compare experimental 2H T1 NMR relaxation times to simulated rotation times corresponding to various bond axes, which are directly related. The former reports only single time, which encompasses all relaxation mechanisms. In simulation, through calculation of a rotational correlation function, we observe the individual timescales on which various rotational axes relax. Some, like methyl groups, spin and relax very quickly, but slower modes, like those of the cation ring require tumbling motion to fully decorrelate from their initial orientation. We consider the timescales of these different types of motion and relate them to the friction on each motion, and reveal how each is related to solution viscosity.Chapter 3 uses the force fields validated in Chapter 2 to study the solvation structure and dynamics of the chromophore Coumarin 153 (C153) dissolved in [Im41][BF4] mixed with either CH3CN or H2O, as prototypical examples of dipolar aprotic and protic cosolvents. These conventional solvents serve to reduce the viscosity of the ionic liquids and make them more suitable for industrial use. Prior spectroscopic studies established the steady-state spectral shifts and time-resolved solvation response in these mixtures as functions of composition. The steady state spectra suggest that C153 is preferentially solvated in H2O in those mixtures, but the solute is insoluble in pure water. Here we focus on calculating analogs to the experimental values and using the atomistic detail of MD simulation to characterize the local solvation environment of C153 in these mixtures and isolate the solvent contributions responsible for the experimental observations, particularly those puzzling shifts in IL + H2O. In the CH3CN mixtures, the spectral shifts are unremarkable with solution composition. In this mixture, the ionic liquid and cosolvent mix essentially ideally, and the spectral shifts and dynamics indicate no preference for the C153 in either mixture component. However, in H2O, C153 is solvated almost entirely by ionic liquid. With increasing water concentration, the changes in the spectral shift can be isolated to contributions owing to H2O hydrogen-bound to a carbonyl on the chromophore. We conclude this work by explaining the motions that the solvent makes about C153 and how it relates to the observed spectral response.Chapter 4 discusses diffusion of small solutes in ionic liquids and dipolar solvents. Their diffusion reaches a curious regime in which the friction experienced by a solute drastically deviates from the Stokes-Einstein prediction. When the solute is much smaller than the solvent, neutral solutes diffuse much faster than expected and charged solutes much slower. Experimentally, this effect has been well documented. Here we try to explain these trends using MD simulation. By reducing our system to spherical single-site solutes, we simplify the interactions experienced. After reproducing the experimental trends, we examine solvation structure and how it gives rise to the observed differences between neutral and charged solute dynamics. Charged solutes typically have solvation shells that are significantly enriched in one of the ionic components, while the neutral solutes possess no such preference. The structurally ordered charged solutes are confined in solvation cages where they undergo in-cage vibrational motions, which persist for long times in the case of the smallest solutes. Likewise, these charged probes have the longest residence times, as a result of the strong attractions between the solute and solvent. Finally, we show that diffusion coefficients are simply related to residence times via a power law relationship. Through this work, we establish that the local ordering plays a pivotal role in slowing diffusion of ionic solutes.
Author: Yizhak Marcus
Publisher: John Wiley & Sons
ISBN: 1118889142
Category : Science
Languages : en
Pages : 308
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Book Description
The book starts with an exposition of the relevant properties of ions and continues with a description of their solvation in the gas phase. The book contains a large amount of factual information in the form of extensive tables of critically examined data and illustrations of the points made throughout. It covers: the relevant properties of prospective liquid solvents for the ions the process of the transfer of ions from the gas phase into a liquid where they are solvated various aspects of the solutions of the ions, such as structural and transport ones and the effects of the ions on the solvent dynamics and structure what happens in cases where the solvent is a mixture selective solvation takes place applications of the concepts expounded previously in fields such as electrochemistry, hydrometallurgy, separation chemistry, biophysics, and synthetic methods
Author: Francesca D’Anna
Publisher: Frontiers Media SA
ISBN: 2889630056
Category :
Languages : en
Pages : 360
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Book Description
Sustainability, defined as the way to meet the needs of the present generation without compromising the ability of future ones to meet their own, is one of the main challenges of modern society. Within this context, chemistry plays a significant role, and solvent nature as well as its environmental impact are pivotal issues frequently addressed. Ionic liquids, i.e. organic salts that have melting temperatures lower than 100 °C, have been frequently hailed as alternatives to conventional organic solvents. Their greenness has been mainly ascribed to their low vapor pressure and flammability. However, in addition to this, their high solubilizing ability and low miscibility with conventional organic solvents frequently allow for reducing the amount used, as well as for their recycling. Ionic liquids, especially the ones featured by aromatic cations, are frequently described as “polymeric supramolecular fluids” constructed through the establishment of feeble but cooperative supramolecular interactions like Coulomb and π-π interactions, as well as hydrogen bonds. In general, ionic liquids are also indicated as “designer solvents” as it is possible to tailor their features to specific applications by simply modifying their cation or anion structure. In this way, small changes in the ion’s structure can give rise to solvents showing very different properties. The above premises widely justify the growing interest in the properties and applications of ionic liquids, seen in recent literature (according to Scopus, more than 27,000 papers published in the last five years have “ionic liquids” as a keyword). Thanks to their properties, they have been variously used as solvent media, solvents for the obtainment of gel phases, components in the building of dye-sensitized solar cells, media for the preparation of thermochromic materials, etc. This Research Topic aims to present how structural features can determine not only the properties of ionic liquids, but also their possible employment. In this latter case, the interest arises from their ability to affect the outcome of a given reaction in terms of rate, yield, and nature of the products obtained for general use in the field of materials chemistry. This article collection is dedicated to Prof. Kenneth R. Seddon for his outstanding contribution to the formation and development of the ionic liquids community.
Author: Ali Eftekhari
Publisher: Royal Society of Chemistry
ISBN: 1782629602
Category : Science
Languages : en
Pages : 564
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Book Description
The series covers the fundamentals and applications of different smart material systems from renowned international experts.
Author: James L. Copeland
Publisher: Gordon & Breach Publishing Group
ISBN:
Category : Science
Languages : en
Pages : 96
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Author: Oscar Alec Nordness
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
The study of ionic liquids (ILs) has increased significantly over the past two decades as their favorable physiochemical properties have allowed them to be applied in a range of separation, electrochemical, and biological processes. During this time, researchers have repeatedly demonstrated the high customizability of ILs using careful cation/anion pairing to design ILs for highly specific tasks. More recently, focus has shifted to the study of IL/solvent mixtures to increase the range and efficacy of IL-applications. The diverse nature and complexity of these IL systems requires researchers to develop new techniques and metrics for understanding IL behavior by way of thermophysical properties. This work aims to further the present understanding of IL behavior in neat IL and IL/solvent systems using combined experimental and theoretical approaches. We place a central focus on ion dissociation, which describes the extent to which cations and anions in ionic liquids (ILs) and ionic liquid solutions exist as individual “free” species. Ion dissociation is of both fundamental scientific interest and practical importance because ion dissociation has been shown to impact viscosity, density, surface tension, volatility, solubility, chemical reactivity, and many other important chemical and physical properties. In this work, we introduce a novel framework for estimating ion dissociation using easily obtained density, viscosity, and conductivity measurements in conjunction with ion Stokes Radii estimates. This framework is used to evaluate a number of ILs and IL solutions and used to establish a comprehensive overview of anion, cation, and solvent effects on ion transport properties. In addition to estimating ion dissociation, we consider the effects of ion-solvent interactions, including hydrogen bonding and microstructure formation, on ion transport properties
