Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers
DOWNLOAD
Download Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers
DOWNLOAD
Author : Marco Masia
language : en
Publisher:
Release Date : 2005
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers written by Marco Masia and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers
DOWNLOAD
Author :
language : en
Publisher:
Release Date : 2005
Solvation Dynamics And Ion Transport In Conventional Solvents And Plasticizers written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Resumen El argumento fundamental de esta tesis es el estudio de la solvatación iónica por medio de cálculos con ordenador. Tres lineas de investigación han sido seguidas: (i) Solvatación y mobilidad ionica. Las características principales del processo de intercambio entre la primera y la segunda capa de hidratación iónica para Li+ en agua se ha encontrado ser independiente del estado termodinamico en gran medida. Ha sido demostrado que el desplazamiento cuadrático medio de moléculas pertenecientes a complejos inertes está caracterizado por un largo transitorio debido a la lenta relajación rotacional del complejo. El incremento del coeficiente de difusión iónico debido a los intecambios en la capa de solvatación ha sido calculado por primera vez en el caso de Li+ y Na+. Finalmente, se han derivado leyes de probabilidad que ponen en relación la estereoquímica y la velocidad iónica instantanea. (ii) Plastificantes. Se propone un nuevo procedimiento para el desarrollo de campos de fuerza intramoleculares, que funciona satisfactoriamente en el caso de dos moleculas de interés en las Batterias a Iones de Litio: carbonato de etileno y g-butirolactona. Respecto a la solvatación de Li+ en los dos solventes, el ión está coordenado por 4 moleculas a través del oxigeno del carbonilo con pequeñas distorsiones de la geometría molecular. La nueva asignación de los modos vibracionales hecha para las dos moléculas ha permitido calcular los cambios inducidos por el ión litio, explicando varias caracteristicas de los espectros esperimentales. (iii) Polarización. Se ha estudiado la eficacia de los metodos de polarización más comunes para simulaciones de Dinámica Molecular en dímeros ión-molécula, usando calculos ab initio como referencia. En lugar de centrarnos en la superficie de energía potencial completa (procedimiento típico), se ha considerado solo la parte electrostática. Se han desarrollado nuevos modelos polarizables para agua y tetracloruro de carbono, que reproducen el compor.
Ion Transport And Solvation Dynamics
DOWNLOAD
Author : Marco Masia
language : en
Publisher: LAP Lambert Academic Publishing
Release Date : 2009-09
Ion Transport And Solvation Dynamics written by Marco Masia and has been published by LAP Lambert Academic Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09 with Ions categories.
Over the last few decades, computer simulations have provided a valid instrument for exploring the behaviour of matter at the atomistic scale. It is now possible to get a deep insight on the details of dynamical, structural and statistical features of many systems. One of the problems which have attracted scientific interest since almost one hundred years is related with the behaviour of ions dissolved in water or in other solvents; ion solvation is in fact, a phenomenon which rules many biochemical and electrochemical systems of fundamental and applied interest. In this book three different aspects related with computational studies of ion solvation and ion transport are presented: in the first part the main features of the exchange process between first and second ionic solvation shells in water are explored. The second part deals with the study of ion solvation in two types of Plasticizers, solvents commonly used in Lithium Ion Batteries. Finally, methods to include the effect of ion and molecular polarization in computer simuations are explored. The book is intended for people interested in fundamental aspects of ion solvation.
Prospects For Li Ion Batteries And Emerging Energy Electrochemical Systems
DOWNLOAD
Author : Croguennec Laurence
language : en
Publisher: World Scientific
Release Date : 2018-02-27
Prospects For Li Ion Batteries And Emerging Energy Electrochemical Systems written by Croguennec Laurence and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-02-27 with Science categories.
The Li-ion battery market is growing fast due to its ever increasing number of applications, from electric vehicles to portable devices. These devices are in demand due to safety reasons, energy efficiency, high power density and long life duration, which drive the need for more efficient electrochemical energy storage systems. The aim of this book is to provide the challenges and perspectives for Li-ion batteries (chapters 1 and 2), at the negative electrode as well as at the positive electrode, and for technologies beyond the Li-ion with the emerging Na-ion batteries and multivalent (Mg, Al, Ca, etc) systems (chapters 4 and 5). The aim is also to alert on the necessity to develop the recycling methods of the millions of produced batteries which are going to further flood our societies (chapter 3), and also to continuously increase the safety of the energy storage systems. For the latter challenge, it is interesting to seriously consider polymer electrolytes and batteries as an alternative (chapter 6). This book will take readers inside recent breakthroughs made in the electrochemical energy systems. It is a collaborative work of experts from the most known teams in the batteries field in Europe and beyond, from academics as well as from manufacturers. Contents: Negative Electrodes for Li-Ion Batteries: Beyond Carbon (Phoebe K Allan, Nicolas Louvain and Laure Monconduit) Li-Rich Layered Oxides: Still a Challenge, but a Very Promising Positive Electrode Material for Li-Ion Batteries (Ségolène Pajot, Loïc Simonin and Laurence Croguennec) Recycling of Li-Ion Batteries and New Generation Batteries (Jean Scoyer) Na-Ion Batteries — State of the Art and Prospects (Patrik Johansson, Patrick Rozier and M Rosa Palacín) Battery Systems Based on Multivalent Metals and Metal Ions (Doron Aurbach, Romain Berthelot, Alexandre Ponrouch, Michael Salama and Ivgeni Shterenberg) Lithium Polymer Electrolytes and Batteries (Gebrekidan Gebresilassie Eshetu, Michel Armand and Stefano Passerini) Readership: Researchers and professionals in electrochemistry, materials chemistry/nanochemistry, inorganic chemistry, solid state chemistry and physical chemistry. Keywords: Battery;Li-ion;Na-ion;Mg-ion;Li Polymer;Energy;Recycling;ElectrochemistryReview: Key Features: Prominent authors or contributors who for some of them belong to the European Research Institute, Alistore ERI (headed by Dr M R Palacin (ICMAB, CSIC, Barcelona, Spain) and by Dr P Simon (CIRIMAT, University Paul Sabatier, Toulouse, France)), and more generally to prestigious European Institutes and Universities developing high level research in the field of the electrochemical energy storage Selected topics which highlight the main trends in the battery field, focusing especially on the emerging research axes Original approach with fundamental aspects (understanding of the mechanisms and failure mechanisms in batteries through the use of advanced characterization tools, often operandi during the cycling of the battery), as well as industrial concerns such as the recycling
Ionic Liquids
DOWNLOAD
Author :
language : en
Publisher:
Release Date : 2008
Ionic Liquids written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with categories.
Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs are generally nonvolatile, noncombustible, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electrochemistry and other areas. Ionic liquids have dramatically different properties compared to conventional molecular solvents, and they provide a new and unusual environment to test our theoretical understanding of charge transfer and other reactions. We are interested in how IL properties influence physical and dynamical processes that determine the stability and lifetimes of reactive intermediates and thereby affect the courses of chemical reactions and product distributions. Successful use of ionic liquids in radiation-filled environments, where their safety advantages could be significant, requires an understanding of ionic liquid radiation chemistry. For example, characterizing the primary steps of IL radiolysis will reveal radiolytic degradation pathways and suggest ways to prevent them or mitigate their effects on the properties of the material. An understanding of ionic liquid radiation chemistry will also facilitate pulse radiolysis studies of general chemical reactivity in ILs, which will aid in the development of applications listed above. Very early in our radiolysis studies it became evident that slow solvation dynamics of the excess electron in ILs (which vary over a wide viscosity range) increases the importance of pre-solvated electron reactivity and consequently alters product distributions. Parallel studies of IL solvation phenomena using coumarin-153 dynamic Stokes shifts and polarization anisotropy decay rates are done to compare with electron solvation studies and to evaluate the influence of ILs on charge transport processes. Picosecond pulse radiolysis studies at BNL's Laser-Electron Accelerator Facility (LEAF) are used to identify reactive species in ionic liquids and measure their solvation and reaction rates. We and our collaborators (R. Engel (Queens College, CUNY) and S. Lall-Ramnarine, (Queensborough CC, CUNY)) develop and characterize new ionic liquids specifically designed for our radiolysis and solvation dynamics studies. IL solvation and rotational dynamics are measured by TCSPC and fluorescence upconversion measurements in the laboratory of E.W. Castner at Rutgers Univ. Investigations of radical species in irradiated ILs are carried out at ANL by I. Shkrob and S. Chemerisov using EPR spectroscopy. Diffusion rates are obtained by PGSE NMR in S. Greenbaum's lab at Hunter College, CUNY and S. Chung's lab at William Patterson U. Professor Mark Kobrak of CUNY Brooklyn College performs molecular dynamics simulations of solvation processes. A collaboration with M. Dietz at U. Wisc. Milwaukee is centered around the properties and radiolytic behavior of ionic liquids for nuclear separations. Collaborations with C. Reed (UC Riverside), D. Gabel (U. Bremen) and J. Davis (U. South Alabama) are aimed at characterizing the radiolytic and other properties of borated ionic liquids, which could be used to make fissile material separations processes inherently safe from criticality accidents.
Molecular Dynamics Simulations Of Ionic Liquids And Ionic Liquid Conventional Solvent Mixtures
DOWNLOAD
Author : Brian Conway
language : en
Publisher:
Release Date : 2019
Molecular Dynamics Simulations Of Ionic Liquids And Ionic Liquid Conventional Solvent Mixtures written by Brian Conway and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with categories.
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.
Handbook Of Sodium Ion Batteries
DOWNLOAD
Author : George Zhao
language : en
Publisher: CRC Press
Release Date : 2023-01-31
Handbook Of Sodium Ion Batteries written by George Zhao and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-01-31 with Science categories.
The need for batteries has grown exponentially in response to the increase in global energy demand and to the ambitious goals that governments have set up for sustainable energy development worldwide, especially in developed countries. While lithium-ion batteries currently dominate the energy storage market, the limited and unevenly distributed lithium resources have caused huge concerns over the sustainability of the lithium-ion battery technology. Sodium-ion batteries have significant benefits over lithium-ion batteries, including sodium’s abundance in the Earth’s crust. These batteries have therefore gained research interest, and efforts are being made to use them in place of lithium-ion batteries. While the past decade has witnessed significant research advances and breakthroughs in developing the sodium-ion battery technology, there still remain fundamental challenges that must be overcome to push the technology forward. This book comprises 13 chapters that discuss the fundamental challenges, electrode materials, electrolytes, separators, advanced instrumental analysis techniques, and computational methods for sodium-ion batteries from renowned scientists. The book is a unique combination of all aspects associated with sodium-ion batteries and can therefore be used as a handbook.
Polymerized Ionic Liquids
DOWNLOAD
Author : Ali Eftekhari
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-09-18
Polymerized Ionic Liquids written by Ali Eftekhari and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-09-18 with Addition polymerization categories.
The applications of ionic liquids can be enormously expanded by arranging the organic ions in the form a polymer architecture. Polymerized ionic liquids (PILs), also known as poly(ionic liquid)s or polymeric ionic liquids, provide almost all features of ionic polymers plus a rare versatility in design. Written by leading authors, the present book provides a comprehensive overview of this exciting area, discussing various aspects of PILs and their applications as smart materials. The book will appeal to a broad readership including students and researchers from materials science, polymer science, chemistry, and physics.
Biopolymer Electrolytes
DOWNLOAD
Author : Sudhakar Y.N.
language : en
Publisher: Elsevier
Release Date : 2018-06-09
Biopolymer Electrolytes written by Sudhakar Y.N. and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-09 with Science categories.
Biopolymer Electrolytes: Fundamentals and Applications in Energy Storage provides the core fundamentals and applications for polyelectrolytes and their properties with a focus on biopolymer electrolytes. Increasing global energy and environmental challenges demand clean and sustainable energy sources to support the modern society. One of the feasible technologies is to use green energy and green materials in devices. Biopolymer electrolytes are one such green material and, hence, have enormous application potential in devices such as electrochemical cells and fuel cells. Features a stable of case studies throughout the book that underscore key concepts and applications Provides the core fundamentals and applications for polyelectrolytes and their properties Weaves the subject of biopolymer electrolytes across a broad range of disciplines, including chemistry, chemical engineering, materials science, environmental science, and pharmaceutical science
Modeling Electrochemical Energy Storage At The Atomic Scale
DOWNLOAD
Author : Martin Korth
language : en
Publisher: Springer
Release Date : 2018-11-30
Modeling Electrochemical Energy Storage At The Atomic Scale written by Martin Korth and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-30 with Science categories.
The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions” and “Elucidating Solvation Structures for Rational Design of Multivalent Electrolytes—A Review” are available open access under a CC BY 4.0 License via link.springer.com.