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Molecular Theory Of Solvation
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Book Synopsis Molecular Theory of Solvation by : F. Hirata
Download or read book Molecular Theory of Solvation written by F. Hirata and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.
Book Synopsis Molecular Theory of Solutions by : Arieh Ben-Naim
Download or read book Molecular Theory of Solutions written by Arieh Ben-Naim and published by Oxford University Press. This book was released on 2006-07-27 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents new and updated developments in the molecular theory of mixtures and solutions. It is based on the theory of Kirkwood and Buff which was published more than fifty years ago. This theory has been dormant for almost two decades. It has recently become a very powerful and general tool to analyze, study and understand any type of mixtures from the molecular, or the microscopic point of view. The traditional approach to mixture has been, for many years, based on the study of excess thermodynamic quantities. This provides a kind of global information on the system. The new approach provides information on the local properties of the same system. Thus, the new approach supplements and enriches our information on mixtures and solutions.
Book Synopsis Solvation Thermodynamics by : Arieh Y. Ben-Naim
Download or read book Solvation Thermodynamics written by Arieh Y. Ben-Naim and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther modynamics alone. However, solvation is inherently a molecular pro cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 based on analysis at the molecular level. During the past ten years, I have introduced several new quantities which, in my opinion, should replace the conventional measures of solvation thermodynamics. To avoid confusing the new quantities with those referred to conventionally in the literature as standard quantities of solvation, I called these "nonconventional," "generalized," and "local" standard quantities and attempted to point out the advantages of these new quantities over the conventional ones.
Book Synopsis Solvation Effects on Molecules and Biomolecules by : Sylvio Canuto
Download or read book Solvation Effects on Molecules and Biomolecules written by Sylvio Canuto and published by Springer Science & Business Media. This book was released on 2010-07-03 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.
Book Synopsis Molecular Basics of Liquids and Liquid-Based Materials by : Katsura Nishiyama
Download or read book Molecular Basics of Liquids and Liquid-Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.
Book Synopsis Solvent Mixtures by : Yitzhak Marcus
Download or read book Solvent Mixtures written by Yitzhak Marcus and published by CRC Press. This book was released on 2002-09-10 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Compiling, comparing, and analyzing research from a wide range of abstracts, journal articles, and Web sites, this reference examines the properties, function, and behavior of binary, ternary, and multicomponent mixtures in the presence and absence of solutes. The author uniformly presents extensive data on the properties of solvent mixtures and describes their structures and interactions. He details the impact of preferential solvation on the environment, action, and components of chemical systems. The book highlights experimental approaches to determine when, and to what extent, preferential solvation has taken place and models for organic, ionic, macromolecular, and biochemical solutes.
Book Synopsis Ideas of Quantum Chemistry by : Lucjan Piela
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet.* Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Book Synopsis Continuum Solvation Models in Chemical Physics by : Benedetta Mennucci
Download or read book Continuum Solvation Models in Chemical Physics written by Benedetta Mennucci and published by John Wiley & Sons. This book was released on 2008-02-28 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
Book Synopsis Molecular Theory of Water and Aqueous Solutions: The role of water in protein folding, self-assembly and molecular recognition by : Arieh Ben-Naim
Download or read book Molecular Theory of Water and Aqueous Solutions: The role of water in protein folding, self-assembly and molecular recognition written by Arieh Ben-Naim and published by World Scientific. This book was released on 2009 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The aim of this book is to explain the unusual properties of both pure liquid water and simple aqueous solutions, in terms of the properties of single molecules and interactions among small numbers of water molecules. It is mostly the result of the author's own research spanning over 40 years in the field of aqueous solutions."--Jacket.
Book Synopsis Molecular Theory of Solutions by : Arieh Ben-Naim
Download or read book Molecular Theory of Solutions written by Arieh Ben-Naim and published by OUP Oxford. This book was released on 2006-07-27 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents new and updated developments in the molecular theory of mixtures and solutions. It is based on the theory of Kirkwood and Buff which was published more than fifty years ago. This theory has been dormant for almost two decades. It has recently become a very powerful and general tool to analyze, study and understand any type of mixtures from the molecular, or the microscopic point of view. The traditional approach to mixture has been, for many years, based on the study of excess thermodynamic quantities. This provides a kind of global information on the system. The new approach provides information on the local properties of the same system. Thus, the new approach supplements and enriches our information on mixtures and solutions.
Book Synopsis Molecular Electrostatic Potentials by : J.S. Murray
Download or read book Molecular Electrostatic Potentials written by J.S. Murray and published by Elsevier. This book was released on 1996-11-22 with total page 681 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons.This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Book Synopsis Molecular Theory of Water and Aqueous Solutions by : Arieh Ben-Naim
Download or read book Molecular Theory of Water and Aqueous Solutions written by Arieh Ben-Naim and published by World Scientific Publishing Company. This book was released on 2009 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to explain the unusual properties of both pure liquid water and simple aqueous solutions, in terms of the properties of single molecules and interactions among small numbers of water molecules. It is mostly the result of the author's own research spanning over 40 years in the field of aqueous solutions. An understanding of the properties of liquid water is a prelude to the understanding of the role of water in biological systems and for the evolvement of life. The book is targeted at anyone who is interested in the outstanding properties of water and its role in biological systems. It is addressed to both students and researchers in chemistry, physics and biology.
Book Synopsis Molecular Theory Of Water And Aqueous Solutions - Part 1: Understanding Water by : Arieh Ben-naim
Download or read book Molecular Theory Of Water And Aqueous Solutions - Part 1: Understanding Water written by Arieh Ben-naim and published by World Scientific. This book was released on 2009-07-17 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to explain the unusual properties of both pure liquid water and simple aqueous solutions, in terms of the properties of single molecules and interactions among small numbers of water molecules. It is mostly the result of the author's own research spanning over 40 years in the field of aqueous solutions. An understanding of the properties of liquid water is a prelude to the understanding of the role of water in biological systems and for the evolvement of life.The book is targeted at anyone who is interested in the outstanding properties of water and its role in biological systems. It is addressed to both students and researchers in chemistry, physics and biology.
Download or read book COSMO-RS written by Andreas Klamt and published by Elsevier. This book was released on 2005-07-26 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
Book Synopsis Fluctuation Theory of Solutions by : Paul E. Smith
Download or read book Fluctuation Theory of Solutions written by Paul E. Smith and published by CRC Press. This book was released on 2016-04-19 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their co
Book Synopsis Single-Ion Solvation by : Philippe Hunenberger
Download or read book Single-Ion Solvation written by Philippe Hunenberger and published by Royal Society of Chemistry. This book was released on 2015-10-20 with total page 614 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Molecular Theory of Electric Double Layers by : Dimiter Nikolov Petsev
Download or read book Molecular Theory of Electric Double Layers written by Dimiter Nikolov Petsev and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electrical double layer describes charge and potential distributions that form at the interface between electrolyte solutions and the surface of an object, and they play a fundamental role in chemical and electrochemical behaviour. Colloid science, electrochemistry, material science, and biology are a few examples where such interfaces play a crucial role. The focus of this book is on the application of modern liquid state theories to the properties of electric double layers, where it demonstrates the ability of statistical mechanical approaches, such as the classical density functional theory, to provide insights and details that will enable a better and more quantitative understanding of electric double layers. The book will be essential reading for advanced students and researchers in interfacial science and its numerous applications.
