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Molecular Theory of Solvation

2006-04-11 Science
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Release : 2006-04-11
Genre : Science
Kind : eBook
Book Rating : 904/5 ( reviews)

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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. This book was released on 2006-04-11. 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.

Molecular Theory of Solvation

2014-01-15
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Release : 2014-01-15
Genre :
Kind : eBook
Book Rating : 795/5 ( reviews)

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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. This book was released on 2014-01-15. 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.

Molecular Theory of Solutions

2006-07-27 Science
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Release : 2006-07-27
Genre : Science
Kind : eBook
Book Rating : 692/5 ( reviews)

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Book Synopsis Molecular Theory of Solutions by : Arieh Ben-Naim

Download or read book Molecular Theory of Solutions written by Arieh Ben-Naim. This book was released on 2006-07-27. 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.

Applications of Molecular Theory in Solvation of Pharmaceutical Solutes, Ions and Amine-grafted Silica Gel

2017 Density functionals
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Release : 2017
Genre : Density functionals
Kind : eBook
Book Rating : 667/5 ( reviews)

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Book Synopsis Applications of Molecular Theory in Solvation of Pharmaceutical Solutes, Ions and Amine-grafted Silica Gel by : Shijie Sheng

Download or read book Applications of Molecular Theory in Solvation of Pharmaceutical Solutes, Ions and Amine-grafted Silica Gel written by Shijie Sheng. This book was released on 2017. Available in PDF, EPUB and Kindle. Book excerpt: Solvation and solvent effects play an important role in diverse chemical processes ranging from reaction kinetics to molecular recognition, solubility, solvato-chromism and phase separations. Despite enormous activities in this field, quantitative solvation calculations remain an enormous intellectual challenge.

Solvation Thermodynamics

2013-03-09 Science
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Release : 2013-03-09
Genre : Science
Kind : eBook
Book Rating : 509/5 ( reviews)

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Book Synopsis Solvation Thermodynamics by : Arieh Y. Ben-Naim

Download or read book Solvation Thermodynamics written by Arieh Y. Ben-Naim. This book was released on 2013-03-09. 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.

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