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

Download or read book Single ion Solvation Properties Using Atomistic Simulation written by Maria Magdalena Reif and published by . This book was released on 2010 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Ion Solvation written by Y. Marcus and published by John Wiley & Sons. This book was released on 1985 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Application of the Mean Spherical Approximation to the Estimations of Single Ion Thermodynamic Quantities of Solvation for Monoatomic Monovalent Ions in Aqueous Solutions written by and published by . This book was released on 1992 with total page 14 pages. Available in PDF, EPUB and Kindle. Book excerpt: The expression for the Gibbs energy of solvation for simple 1-1 electrolytes within the mean spherical approximation has been fitted to data for 20 alkali metal halides in water. In performing this fit, one needs to assume a radius for each ion, the Pauling values often having been chosen in the past. The MSA parameters appear as corrections to these radii and are different for cations and anions. Two sets of ionic radii were considered, the Pauling values from crystallographic data and values based on X-ray diffraction results obtained in aqueous solutions. Excellent fits between theory and experiment were obtained, the results with the latter set of radii being preferred. This analysis provides an extrathermodynamic route to single ion solvation free energies and yields results which are very close to the real free energy of solvation measured by Randles.

Download or read book Ions in Solution and their Solvation written by Yizhak Marcus and published by John Wiley & Sons. This book was released on 2015-08-03 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Ionic Solvation written by Gennadiĭ Alekseevich Krestov and published by Prentice Hall. This book was released on 1994 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive, widely-read anthology presents cogent and provocativearticles from differing political perspectives on major issues in post-World WarII America. The fourth edition is considerably expanded to include newselections on the AIDS epidemic, gay rights, the women's movement, and theClinton-Gore administration. In addition to articles by leading historians theeditors have chosen first-person accounts by participants in each of the issuesunder discussion, from Martin Luther King, Jr.'s "Letter from the BirminghamJail" to Al Gore's speech on environmentalism. With lively introductions to eachsection providing a context for the articles, this book helps students makesense of the tumultuous world of our time.

Download or read book Aqueous Solutions of Simple Electrolytes written by Felix Franks and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chapters making up this volume had originally been planned to form part of a single volume covering solid hydrates and aqueous solutions of simple molecules and ions. However, during the preparation of the manu scripts it became apparent that such a volume would turn out to be very unwieldy and I reluctantly decided to recommend the publication of sepa rate volumes. The most sensible way of dividing the subject matter seemed to lie in the separation of simple ionic solutions. The emphasis in the present volume is placed on ion-solvent effects, since a number of excellent texts cover the more general aspects of electrolyte solutions, based on the classical theories of Debye, Huckel, On sager, and Fuoss. It is interesting to speculate as to when a theory becomes "classical." Perhaps this occurs when it has become well known, well liked, and much adapted. The above-mentioned theories of ionic equilibria and transport certainly fulfill these criteria. There comes a time when the refinements and modifications can no longer be related to physical significance and can no longer hide the fact that certain fundamental assumptions made in the development of the theory are untenable, especially in the light of information obtained from the application of sophisticated molecular and thermodynamic techniques.

Download or read book Computational Approaches in Supramolecular Chemistry written by G. Wipff and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.

Download or read book Specific Ion Effects written by Werner Kunz and published by World Scientific. This book was released on 2010 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specific ion effects are important in numerous fields of science and technology. This book summarizes the main ideas that came up over the years. It presents the efforts of theoreticians and supports it by the experimental results stemming from various techniques.

Download or read book Ion Properties written by Yitzhak Marcus and published by CRC Press. This book was released on 1997-07-29 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Ion Solvation written by Yizhak Marcus and published by . This book was released on 1996 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Ions in Water Free Energies Surface Effects and Geometrical Constraints written by and published by . This book was released on 2002 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Free Energy Calculations in Rational Drug Design written by M. Rami Reddy and published by Springer Science & Business Media. This book was released on 2001-12-31 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive review of this growing area of research and covers the basic theory underlying the method, numerous state of the art strategies designed to improve throughput and dozen examples wherein free energy calculations were used to design and evaluate potential drug candidates.

Download or read book Preferential Solvation of Single Ions in Mixed Solvents written by Aarti C. Regee and published by . This book was released on 1999 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Single ion Hydration and Ion Association in Aqueous Solutions written by Yu Shi and published by . This book was released on 2015 with total page 105 pages. Available in PDF, EPUB and Kindle. Book excerpt: The research has focused on three projects: 1) fundamental thermodynamics aspects of ion hydration; 2) the driving forces for ion pair association; 3) a phase diagram calculation of the binary system consisting of water and 1-butanol using freeenergy methods developed in 1) and 2). First, the single ion hydration free energy is computed by quasi-chemical theory. An issue is that a Gaussian model fails to estimate the anion long-ranged contribution at intermediate cavity sizes; this issue is represented and addressed by the midpoint rule. It is found that the work of growing a cavity to a 6.15 Angstrom. A size is equal to minus the ions' bulk hydration free energy, suggesting that a consistent shift of ± 11.6 kcal/mol (across the alkali halide series) arises due to the net potential at the center of this cavity. Second, the local molecular field theory is employed to partition the potential of mean force of ion pairs. The association behavior of ion pairs is shown to be in line with the law of matching water affinity, and the local electrostatic contribution is seen to provide ion specificity. Correlation of the local electrostatic contribution with the coordination number is presented. Third, a calculation method for a binary mixture phase diagram is developed in the context of the potential distribution theorem. The quasi-chemical theory is used to estimate the hydration free energy of probe water molecules. Through the Gibbs-Duhem equation, the activity coefficients of both water and 1-butanol can be obtained. The subsequent optimization of an empirical excess Gibbs model produces the Gibbs energy profile over all the concentrations, and its double-tangent points locate the phase boundaries.

Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Download or read book Thermodynamics and the Free Energy of Chemical Substances written by Gilbert Newton Lewis and published by . This book was released on 1923 with total page 690 pages. Available in PDF, EPUB and Kindle. Book excerpt: The scope of thermodynamics. Definitions; the concept of equilibrium. Conventions and mathematical methods. Solutions. The first law of thermodynamics and the concept of energy. The fugacity. Application of the second law to solutions. The perfect solution. The laws of the dilute solution. Systems involving variables other than pressure, temperature and composition. A useful function, called the activity, and its application to solutions. Change of activity with the temperature, and the calculation of activity from freezing points. The standard change of free energy; the equilibrium constant. Solutions of electrolytes. The activity of strong electrolytes. The activity of electrolytes from freezing point data, and tables of activity coefficients. Activity coefficient in mixed electrolytes; the principle of the ionic strength; the activity of individual ions. The galvanic cell. Single potentials; standard electrode potentials of the elements. The third law of thermodynamics. The entropy of monatomic gases and a table of atomic entropies. Introduction to systematic free energy calculations: the free energy of elementary hydrogen and metallic hydrides. Oxygen and its compouns with hydrogen and with some metals. Chlorine and its compouns. Bromine and its compounds. Iodine and its compounds. Nitrogen compounds. Carbon and some of its compounds. Compounds of carbon and nitrogen. Table of free energies; and examples illustrating its use. Conversion table for mol fractions, mol ratios and molities. Some useful numerical factors. Coefficients employed in converting activity, equilibrium constant and free energy from one temperature to another. Publications by the authrs, pertaining to thermodynamics.