Single Ion Solvation Properties Using Atomistic Simulation
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Single Ion Solvation Properties Using Atomistic Simulation
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Author : Maria Magdalena Reif
language : en
Publisher:
Release Date : 2010
Single Ion Solvation Properties Using Atomistic Simulation written by Maria Magdalena Reif and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with categories.
Single Ion Solvation
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Author : Philippe Hunenberger
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-10-20
Single Ion Solvation written by Philippe Hunenberger 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 2015-10-20 with Science categories.
Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes in the first place requires the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches has turned out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsolved. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in depth understanding and clarification of a large and sometimes very confusing research field. The book is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation. Key features: - discusses both experimental and theoretical approaches, and establishes the connection between them - provides both an account of the past research (covering over one hundred years) and a discussion of current directions (in particular on the theoretical side) - involves a comprehensive reference list of over 2000 citations - employs a very consistent notation (including table of symbols and unambiguous definitions of all introduced quantities) - provides a discussion and clarification of ambiguous concepts (ie. concepts that have not been defined clearly, or have been defined differently by different authors, leading to confusion in past literature) - encompasses an exhaustive data compilation (in the restricted context of alkali and halide hydration), along with recommended values (after critical analysis of this literature data) - is illustrated by a number of synoptic colour figures, that will help the reader to grasp the connections between different concepts in one single picture
Single Ion Solvation
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Author : Philippe Hünenberger
language : en
Publisher: Royal Society of Chemistry
Release Date : 2011
Single Ion Solvation written by Philippe Hünenberger 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 2011 with Science categories.
Ions are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes requires in the first place the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches turns out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsettled. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in-depth understanding and clarification of a large and sometimes very confusing research field. Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation.
Theory Of Solutions
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Author : John G. Kirkwood
language : en
Publisher: CRC Press
Release Date : 2001-12
Theory Of Solutions written by John G. Kirkwood and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-12 with Science categories.
Ions In Water Free Energies Surface Effects And Geometrical Constraints
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Author :
language : en
Publisher:
Release Date : 2002
Ions In Water Free Energies Surface Effects And Geometrical Constraints written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with categories.
In this work, we present our results for ion solvation in finite and infinite water clusters. Molecular Dynamic simulations are used to connect the fundamental macroscopic quantities such as free energy, internal energy and entropy with the underlying microscopic description. Molecular dynamics studies complement experimental results and lead to a deeper insight into the solvation and diffusion of ionic species. Beyond its intrinsic interest, the ion solvation problem has practical relevance because of its role as ideal model system with which to construct and test ion-water interaction potentials. The ionic charging free energy is a very sensitive probe for the treatment of electrostatics in any given simulation setting. In this work, we present methods to compute the ionic charging free energy in systems characterized by atomic charges, and higher-order multipoles, mainly dipoles and quadrupoles. The results of these methods under periodic boundary conditions and spherical boundary conditions are then compared. For the treatment of spherical boundary conditions, we introduce a generalization of Gauss' law that links the microscopic variables to the relevant thermodynamic quantities. Ionic solvation in finite clusters is a problem relevant for many areas of chemistry and biology, such as the gas-liquid interface of tropospheric aerosol particles, or the interphase between water and proteins, membranes, etc. Careful evaluations of the free energy, internal energy and entropy are used to address controversial or unresolved issues, related to the underlying physical cause of surface solvation, and the basic assumptions that go with it. Our main conclusions are the following: (i) The main cause of surface solvation of a single ion in a water cluster is both water and ion polarization, coupled to the charge and size of the ion. Interestingly, the total energy of the ion increases near the cluster surface, while the total energy of water decreases. Also, our analysis cl.
Theoretical And Computational Approaches To Predicting Ionic Liquid Properties
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Author : Aswathy Joseph
language : en
Publisher: Elsevier
Release Date : 2020-11-18
Theoretical And Computational Approaches To Predicting Ionic Liquid Properties written by Aswathy Joseph and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-18 with Science categories.
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
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.
Ion Exchange And Solvent Extraction
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Author : Bruce A Moyer
language : en
Publisher: CRC Press
Release Date : 2019-06-18
Ion Exchange And Solvent Extraction written by Bruce A Moyer and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-06-18 with Science categories.
This volume will capture transformational changes in both the chemistry and engineering side of solvent extraction, creating new directions and deepening our understanding of the structure and dynamics of liquid-liquid systems from the molecular- to nano- to meso- to bulk-scale. Reviews will cover advances in microfluidics, new tools for understanding the structure and dynamics of the liquid-liquid interface, ionic liquids in liquid-liquid extraction, molecular dynamics to visualize interactions in the solvent phase, liquid-liquid electrochemistry to interrogate the energetics of interfacial transport and complexation, design of new extractants, and the streamlining of process applications.
Ionic Liquids In Separation Technology
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Author : Antonia Perez De Los Rios
language : en
Publisher: Elsevier
Release Date : 2014-08-08
Ionic Liquids In Separation Technology written by Antonia Perez De Los Rios and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-08 with Technology & Engineering categories.
Ionic Liquids in Separation Technology reports on the most important fundamental and technological advances in separation processes using ionic liquids. It brings together the latest developments in this fascinating field, supplements them with numerous practical tips, and thus provides those working in both research and industry with an indispensable source of information. The book covers fundamental topics of physical, thermal, and optical properties of ionic liquids, including green aspects. It then moves on to contexts and applications, including separation of proteins, reduction of environmental pollutants, separation of metal ions and organic compounds, use in electrochromic devices, and much more. For the specialist audience the book serves as a recompilation of the most important knowledge in this field, whereas for starting researchers in ionic liquid separation technology the book is a great introduction to the field. First book in the marketplace dedicated to ionic liquids in separation technology Contributions from scientists in academia and researchers in industry ensure the coverage of both scientific fundamentals and industrial applications Covers a broad collection of applications in separation technology which makes the book a single source of information Includes many practical tips for researchers in industry and scientists who apply ionic liquids in their work
Computational Structural Biology Methods And Applications
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Author : Torsten Schwede
language : en
Publisher: World Scientific
Release Date : 2008-05-02
Computational Structural Biology Methods And Applications written by Torsten Schwede and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-05-02 with Science categories.
Computational structural biology has made tremendous progress over the last two decades, and this book provides a recent and broad overview of such computational methods in structural biology. It covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology. In addition to reviewing the current state of computational structural biology, each chapter ends with a brief, visionary discussion on the future outlook, whereby the main challenges for the coming years are elucidated. Written by an international panel of expert contributors, this book can serve as a reference manual for students and practitioners alike.