Molecular Simulation Of Adsorption At Solid Aqueous Interfaces PDF Download
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| Author | : Travis Gerard Trudeau |
| Publisher | : |
| Total Pages | : |
| Release | : 2009 |
| Genre | : |
| ISBN | : |
Download Molecular Simulation of Adsorption at Solid-aqueous Interfaces Book in PDF, ePub and Kindle
The structure of liquid water and adsorbed leucine at solid surfaces of tunable hydrophobicity has been examined by molecular dynamics simulation. The results have been used to extend models of water ordering at superhydrophobic surfaces to create a general model of density-dependent ordering of water and adsorbates at hydrophobic interfaces. In this model, interfacial water structures can be classified according to two hydrophobic regimes, a non-wetting structure and a semi-wetting structure, distinguished by the orientation of interfacial water molecules. We propose that the emergence of the wetting-type order is strongly dependent on the density profile across the interfacial region. Leucine adsorbed at the same surfaces also shows two patterns of adsorption, distinguished by the proportion of time the molecule adopts an orientation parallel to the surface. These patterns correspond to the non-wetting and semi-wetting regimes of water and also arise from the density structure of water in the interfacial region.
| Author | : Jayant K Singh |
| Publisher | : CRC Press |
| Total Pages | : 316 |
| Release | : 2018-10-25 |
| Genre | : Science |
| ISBN | : 1351272519 |
Download Aqueous Phase Adsorption Book in PDF, ePub and Kindle
This book covers theoretical aspects of adsorption, followed by an introduction to molecular simulations and other numerical techniques that have become extremely useful as an engineering tool in recent times to understand the interplay of different mechanistic steps of adsorption. Further, the book provides brief experimental methodologies to use, test, and evaluate different types of adsorbents for water pollutants. Through different chapters contributed by accomplished researchers working in the broad area of adsorption, this book provides the necessary fundamental background required for an academician, industrial scientist or engineer to initiate studies in this area. Key Features Explores fundamentals of adsorption-based separation Provides physical insight into aqueous phase adsorption Includes theory, molecular and mesoscopic level simulation techniques and experiments Describes molecular simulations and lattice-Boltzmann method based models for aqueous phase adsorption Presents state-of-art experimental works particularly addressing removal of "emerging pollutants" from aqueous phase
| Author | : Dmitri Kilin |
| Publisher | : |
| Total Pages | : 368 |
| Release | : 2021-02 |
| Genre | : Science |
| ISBN | : 9780841235540 |
Download Computational Photocatalysis Book in PDF, ePub and Kindle
Photochemical reactions and the underlying photophysical principles play key roles in the rational design of efficient systems for energy conversion and storage. This volume on interfaces contains fundamental theory, computational models, and applications for real materials. Edited by experts with a deep knowledge of the community, the volume will be useful to computational chemists, materials scientists, physical chemists, and especially those working in energy and nanomaterials.
| Author | : Hellmut G. Karge |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 411 |
| Release | : 2008-06-17 |
| Genre | : Science |
| ISBN | : 3540739661 |
Download Adsorption and Diffusion Book in PDF, ePub and Kindle
"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 | : R. Hentschke |
| Publisher | : |
| Total Pages | : |
| Release | : 1994 |
| Genre | : |
| ISBN | : |
Download Modeling of Molecular Adsorption and Organization at Liquid-solid Interfaces and Interactions of Molecules in Liquids Book in PDF, ePub and Kindle
| Author | : Christophe Chipot |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 528 |
| Release | : 2007-01-08 |
| Genre | : Language Arts & Disciplines |
| ISBN | : 3540384472 |
Download Free Energy Calculations Book in PDF, ePub and Kindle
Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
| Author | : James D. Kubicki |
| Publisher | : John Wiley & Sons |
| Total Pages | : 440 |
| Release | : 2016-07-22 |
| Genre | : Science |
| ISBN | : 111884520X |
Download Molecular Modeling of Geochemical Reactions Book in PDF, ePub and Kindle
Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
| Author | : Yury Konstantinovich Tovbin |
| Publisher | : CRC Press |
| Total Pages | : 571 |
| Release | : 2017-10-17 |
| Genre | : Science |
| ISBN | : 135164971X |
Download The Molecular Theory of Adsorption in Porous Solids Book in PDF, ePub and Kindle
In the adsorption phenomenon the substances from the external environment the gas or liquid are absorbed by a solid surface (adsorbent). Adsorption is used to separate gaseous and liquid mixtures, for drying and purification of gases and liquids. This reference broadly explores the calculation of the equilibrium and dynamic characteristics of adsorption in porous bodies at the molecular level. Two new theories of statistical physics are presented, both developed by the author for the consistent description of the equilibrium distribution of molecules and dynamics of flows in complex porous materials to be able to solve a wide range of practical tasks in the development of new technologies.
| Author | : Perla Balbuena |
| Publisher | : Elsevier |
| Total Pages | : 971 |
| Release | : 1999-04-22 |
| Genre | : Science |
| ISBN | : 0080536840 |
Download Molecular Dynamics Book in PDF, ePub and Kindle
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
| Author | : Hitoshi Watarai |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 328 |
| Release | : 2006-03-30 |
| Genre | : Science |
| ISBN | : 038727541X |
Download Interfacial Nanochemistry Book in PDF, ePub and Kindle
The history of the liquid-liquid interface on the earth might be as old as that of the liquid. It is plausible that the generation of the primitive cell membrane is responsible for an accidental advent of the oldest liquid interfaces, since various compounds can be concentrated by an adsorption at the interface. The presence of liquid-liquid interface means that real liquids are far from ideal liquids that must be miscible with any kinds of liquids and have no interface. Thus it can be said that the non-ideality of liquids might generate the liquid-liquid interface indeed and that biological systems might be generated from the non-ideal interface. The liquid-liquid interface has been, therefore, studied as a model of biological membrane. From pairing two-phases of gas, liquid and solid, nine different pairs can be obtained, which include three homo-pairs of gas-gas, liquid-liquid and solid-solid pairs. The gas-gas interface, however, is practically no use under the ordinary conditions. Among the interfaces produced by the pairing, the liquid-liquid interface is most slippery and difficult to be studied experimentally in comparison with the gas-liquid and solid-liquid interfaces, as the liquid-liquid interface is flexible, thin and buried between bulk liquid phases. Therefore, in order to study the liquid-liquid interface, the invention of innovative measurement methods has a primary importance.
