Single-Ion Solvation

Single-Ion Solvation

Author: Philippe Hunenberger

Publisher: Royal Society of Chemistry

Published: 2015-10-20

Total Pages: 614

ISBN-13: 1782624961

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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


Issues in Specialized Chemical and Chemistry Topics: 2013 Edition

Issues in Specialized Chemical and Chemistry Topics: 2013 Edition

Author:

Publisher: ScholarlyEditions

Published: 2013-05-01

Total Pages: 1189

ISBN-13: 1490110801

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Issues in Specialized Chemical and Chemistry Topics: 2013 Edition is a ScholarlyEditions™ book that delivers timely, authoritative, and comprehensive information about Magnetic Resonance. The editors have built Issues in Specialized Chemical and Chemistry Topics: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Magnetic Resonance in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Specialized Chemical and Chemistry Topics: 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.


Multi-scale Quantum Models for Biocatalysis

Multi-scale Quantum Models for Biocatalysis

Author: Darrin M. York

Publisher: Springer Science & Business Media

Published: 2009-05-30

Total Pages: 426

ISBN-13: 1402099568

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“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.


Multiscale Simulations for Electrochemical Devices

Multiscale Simulations for Electrochemical Devices

Author: Ryoji Asahi

Publisher: CRC Press

Published: 2020-01-03

Total Pages: 232

ISBN-13: 1000021793

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Environmental protection and sustainability are major concerns in today’s world, and a reduction in CO2 emission and the implementation of clean energy are inevitable challenges for scientists and engineers today. The development of electrochemical devices, such as fuel cells, Li-ion batteries, and artificial photosynthesis, is vital for solving environmental problems. A practical device requires designing of materials and operational systems; however, a multidisciplinary subject covering microscopic physics and chemistry as well as macroscopic device properties is absent. In this situation, multiscale simulations play an important role. This book compiles and details cutting-edge research and development of atomistic, nanoscale, microscale, and macroscale computational modeling for various electrochemical devices, including hydrogen storage, Li-ion batteries, fuel cells, and artificial photocatalysis. The authors have been involved in the development of energy materials and devices for many years. In each chapter, after reviewing the calculation methods commonly used in the field, the authors focus on a specific computational approach that is applied to a realistic problem crucial for device improvement. They introduce the simulation technique not only as an analysis tool to explain experimental results but also as a design tool in the scale of interest. At the end of each chapter, a future perspective is added as a guide for the extension of research. Therefore, this book is suitable as a textbook or a reference on multiscale simulations and will appeal to anyone interested in learning practical simulations and applying them to problems in the development of frontier and futuristic electrochemical devices.


Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties

Author: Aswathy Joseph

Publisher: Elsevier

Published: 2020-11-18

Total Pages: 292

ISBN-13: 0128202815

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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 Properties

Ion Properties

Author: Yitzhak Marcus

Publisher: CRC Press

Published: 1997-07-29

Total Pages: 272

ISBN-13: 9780824700119

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Considering the properties of inorganic and organic ions pertaining directly, as well as indirectly, to their behaviour in solutions, this work aims to enable the specialist and non-specialist alike to comprehend ion behaviour in ongoing and developing studies and applications. The companion disk is for use with Microsoft Access 2.0.


Ion Exchange and Solvent Extraction

Ion Exchange and Solvent Extraction

Author: Bruce A Moyer

Publisher: CRC Press

Published: 2019-06-18

Total Pages: 294

ISBN-13: 135162752X

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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

Ionic Liquids in Separation Technology

Author: Antonia Perez De Los Rios

Publisher: Elsevier

Published: 2014-08-08

Total Pages: 379

ISBN-13: 044463262X

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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

Computational Structural Biology

Author: Manuel Claude Peitsch

Publisher: World Scientific

Published: 2008

Total Pages: 790

ISBN-13: 9812778772

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This work 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.


Modeling Electrochemical Energy Storage at the Atomic Scale

Modeling Electrochemical Energy Storage at the Atomic Scale

Author: Martin Korth

Publisher: Springer

Published: 2018-11-30

Total Pages: 151

ISBN-13: 3030005933

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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.