Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles PDF Download

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Languages : en
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We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterparts when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.

Author: D Eisenberg
Publisher: Oxford University Press, USA
ISBN: 0198570260
Category : Science
Languages : en
Pages : 315

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The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relatingthe properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.

Author: Harald Ibach
Publisher: Springer Science & Business Media
ISBN: 3540347100
Category : Science
Languages : en
Pages : 653

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This graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations.

Author:
Publisher: John Wiley & Sons
ISBN: 1789450136
Category : Science
Languages : en
Pages : 386

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This book covers both the fundamental and applied aspects of advanced Na-ion batteries (NIB) which have proven to be a potential challenger to Li-ion batteries. Both the chemistry and design of positive and negative electrode materials are examined. In NIB, the electrolyte is also a crucial part of the batteries and the recent research, showing a possible alternative to classical electrolytes – with the development of ionic liquid-based electrolytes – is also explored. Cycling performance in NIB is also strongly associated with the quality of the electrode-electrolyte interface, where electrolyte degradation takes place; thus, Na-ion Batteries details the recent achievements in furthering knowledge of this interface. Finally, as the ultimate goal is commercialization of this new electrical storage technology, the last chapters are dedicated to the industrial point of view, given by two startup companies, who developed two different NIB chemistries for complementary applications and markets.

Author: Hellmut G. Karge
Publisher: Springer Science & Business Media
ISBN: 3540739661
Category : Science
Languages : en
Pages : 411

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"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.

Author: Michael Kotelyanskii
Publisher: CRC Press
ISBN: 0824751310
Category : Technology & Engineering
Languages : en
Pages : 572

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Author: David A. Case
Publisher: University of California, San Francisco
ISBN:
Category : Computers
Languages : en
Pages : 959

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Amber is the collective name for a suite of programs that allow users to carry out molecular dynamics simulations, particularly on biomolecules. None of the individual programs carries this name, but the various parts work reasonably well together, and provide a powerful framework for many common calculations. The term Amber is also used to refer to the empirical force fields that are implemented here. It should be recognized, however, that the code and force field are separate: several other computer packages have implemented the Amber force fields, and other force fields can be implemented with the Amber programs. Further, the force fields are in the public domain, whereas the codes are distributed under a license agreement. The Amber software suite is divided into two parts: AmberTools21, a collection of freely available programs mostly under the GPL license, and Amber20, which is centered around the pmemd simulation program, and which continues to be licensed as before, under a more restrictive license. Amber20 represents a significant change from the most recent previous version, Amber18. (We have moved to numbering Amber releases by the last two digits of the calendar year, so there are no odd-numbered versions.) Please see https://ambermd.org for an overview of the most important changes. AmberTools is a set of programs for biomolecular simulation and analysis. They are designed to work well with each other, and with the “regular” Amber suite of programs. You can perform many simulation tasks with AmberTools, and you can do more extensive simulations with the combination of AmberTools and Amber itself. Most components of AmberTools are released under the GNU General Public License (GPL). A few components are in the public domain or have other open-source licenses. See the README file for more information.

Author: Hans-Jürgen Butt
Publisher: John Wiley & Sons
ISBN: 3527836160
Category : Science
Languages : en
Pages : 485

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Physics and Chemistry of Interfaces Comprehensive textbook on the interdisciplinary field of interface science, fully updated with new content on wetting, spectroscopy, and coatings Physics and Chemistry of Interfaces provides a comprehensive introduction to the field of surface and interface science, focusing on essential concepts rather than specific details, and on intuitive understanding rather than convoluted math. Numerous high-end applications from surface technology, biotechnology, and microelectronics are included to illustrate and help readers easily comprehend basic concepts. The new edition contains an increased number of problems with detailed, worked solutions, making it ideal as a self-study resource. In topic coverage, the highly qualified authors take a balanced approach, discussing advanced interface phenomena in detail while remaining comprehensible. Chapter summaries with the most important equations, facts, and phenomena are included to aid the reader in information retention. A few of the sample topics included in Physics and Chemistry of Interfaces are as follows: Liquid surfaces, covering microscopic picture of a liquid surface, surface tension, the equation of Young and Laplace, and curved liquid surfaces Thermodynamics of interfaces, covering surface excess, internal energy and Helmholtz energy, equilibrium conditions, and interfacial excess energies Charged interfaces and the electric double layer, covering planar surfaces, the Grahame equation, and limitations of the Poisson-Boltzmann theory Surface forces, covering Van der Waals forces between molecules, macroscopic calculations, the Derjaguin approximation, and disjoining pressure Physics and Chemistry of Interfaces is a complete reference on the subject, aimed at advanced students (and their instructors) in physics, material science, chemistry, and engineering. Researchers requiring background knowledge on surface and interface science will also benefit from the accessible yet in-depth coverage of the text.

Author: D.B. Sirdeshmukh
Publisher: Springer Science & Business Media
ISBN: 3662043416
Category : Science
Languages : en
Pages : 300

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Book Description
Providing in a single volume all essential information on the physical properties of alkali halides, this book will be a valuable reference for solid-state physicists and materials scientists.

Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470143142
Category : Science
Languages : en
Pages : 562

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The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.