Solvation Dynamics Of Ion Pairs
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Solvation Dynamics Of Ion Pairs
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Author :
language : en
Publisher:
Release Date : 2000
Solvation Dynamics Of Ion Pairs written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with categories.
Ion Pair Solvation
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Author : Jack Simons
language : en
Publisher:
Release Date : 1988
Ion Pair Solvation written by Jack Simons and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1988 with categories.
New tools for the computational simulation of ion and ion pair dynamics in the gas phase and in solution have been developed. Both classical and quantum mechanical methods were explored. Monte Carlo techniques for incorporating thermodynamic equilibrium effects of surrounding solvent molecules have been incorporated into the computer codes. New techniques for computing highly accurate weak interaction energies among anions and solvent molecules have been development and tested. Keywords: Solvation; Ion pairs. (mgm).
Ions And Ion Pairs And Their Role In Chemical Reactions
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Author : J. Smid
language : en
Publisher: Elsevier
Release Date : 2013-09-03
Ions And Ion Pairs And Their Role In Chemical Reactions written by J. Smid and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-09-03 with Science categories.
Ions and Ion Pairs and their Role in Chemical Reactions covers a wide spectrum of ion pairing phenomena. This book focuses on the structure, dynamics, and energetics of ions and ion pairs and their complexes with solvent molecules and ion coordinating ligands in the solid, liquid, and gaseous state. Organized into 12 chapters, this book begins with an overview of the theory and complications involved in dipole moment measurements in slightly conductive polar solvents. This text then explores the measurement of gas phase ion-molecule equilibria by special spectrometric methods. Other chapters consider the NMR experiments on potassium biphenyl, sodium biphenyl, and rubidium biphenyl, dissolved in different solvents. This book discusses as well the ion pair formation of some cyclic conjugated carbanions and nitranions. The final chapter deals with the information obtained from relaxation measurements on processes such as ionic dissociation, aggregation, and solvent separation. This book is a valuable resource for chemists, organic chemists, and quantum chemists.
Ions In Solution And Their Solvation
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Author : Yizhak Marcus
language : en
Publisher: John Wiley & Sons
Release Date : 2015-08-03
Ions In Solution And Their Solvation written by Yizhak Marcus and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-03 with Science categories.
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
Ion Solvation
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Author : Y. Marcus
language : en
Publisher: John Wiley & Sons
Release Date : 1985
Ion Solvation written by Y. Marcus and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with Science categories.
Chemical reactions generally take place in solution and often involve ions. The behaviour of ions in solution, manifested through ion solvation, is therefore of prime interest in chemistry. This book considers in depth the phenomenology of ion solvation and the models and interpretations that have been proposed as the physical causes for the observed phenomena. It contains a thorough discussion of the statistical thermodynamic background of the solvation process from which a discussion of the actual thermodynamics is developed. This, in turn, serves as a background to the structural and kinetic features of ion solvation.
The Coupling Between Stability And Ion Pair Formation In Magnesium Electrolytes From First Principles Quantum Mechanics And Classical Molecular Dynamics
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Author :
language : en
Publisher:
Release Date : 2015
The Coupling Between Stability And Ion Pair Formation In Magnesium Electrolytes From First Principles Quantum Mechanics And Classical Molecular Dynamics written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with categories.
Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ -> Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4$-$ and BF4$-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.
Structure And Dynamics Of Solutions
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Author : H. Ohtaki
language : en
Publisher: Elsevier
Release Date : 2013-10-22
Structure And Dynamics Of Solutions written by H. Ohtaki and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.
Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria. It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase. The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.
Structure Fluctuation And Relaxation In Solutions
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Author : H. Nomura
language : en
Publisher: Elsevier
Release Date : 1995-12-20
Structure Fluctuation And Relaxation In Solutions written by H. Nomura and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1995-12-20 with Science categories.
The results of a special research project carried out for "Molecular Approaches to Non-equilibrium Process in Solution" were presented during The 42nd Yamada Conference on "Structure, Fluctuation and Relaxation in Solution" which was held from 11-15 December, 1994. The following topics were discussed at the conference: 1. Solvation Dynamics 2. Relaxation, Fluctuation and Reaction Dynamics 3. Dynamic Structure and Reaction Mechanisms in Solutions. These topics were the main concern of this conference.
Solvation And Electron Transfer Reaction Dynamics
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Author : Joel Samuel Bader
language : en
Publisher:
Release Date : 1991
Solvation And Electron Transfer Reaction Dynamics written by Joel Samuel Bader and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Oxydation-reduction reaction categories.
Solvent Effects And Chemical Reactivity
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Author : Orlando Tapia
language : en
Publisher: Springer Science & Business Media
Release Date : 2003-07-31
Solvent Effects And Chemical Reactivity written by Orlando Tapia and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-07-31 with Science categories.
This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.