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Molecular Simulation Of Adsorption At Solid Aqueous Interfaces
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Book Synopsis Molecular Simulation of Adsorption at Solid-aqueous Interfaces by : Travis Gerard Trudeau
Download or read book Molecular Simulation of Adsorption at Solid-aqueous Interfaces written by Travis Gerard Trudeau and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Aqueous Phase Adsorption by : Jayant K Singh
Download or read book Aqueous Phase Adsorption written by Jayant K Singh and published by CRC Press. This book was released on 2018-10-25 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge
Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "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.
Book Synopsis Modeling of Molecular Adsorption and Organization at Liquid-solid Interfaces and Interactions of Molecules in Liquids by : R. Hentschke
Download or read book Modeling of Molecular Adsorption and Organization at Liquid-solid Interfaces and Interactions of Molecules in Liquids written by R. Hentschke and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Photocatalysis by : Dmitri Kilin
Download or read book Computational Photocatalysis written by Dmitri Kilin and published by . This book was released on 2021-02 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Free Energy Calculations by : Christophe Chipot
Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis The Molecular Theory of Adsorption in Porous Solids by : Yury Konstantinovich Tovbin
Download or read book The Molecular Theory of Adsorption in Porous Solids written by Yury Konstantinovich Tovbin and published by CRC Press. This book was released on 2017-10-17 with total page 571 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Dynamics by : Perla Balbuena
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Interfacial Nanochemistry by : Hitoshi Watarai
Download or read book Interfacial Nanochemistry written by Hitoshi Watarai and published by Springer Science & Business Media. This book was released on 2006-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Fundamentals of Sum-Frequency Spectroscopy by : Y. R. Shen
Download or read book Fundamentals of Sum-Frequency Spectroscopy written by Y. R. Shen and published by Cambridge University Press. This book was released on 2016-02-18 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book on the topic, and written by the founder of the technique, this comprehensive resource provides a detailed overview of sum-frequency spectroscopy, its fundamental principles, and the wide range of applications for surfaces, interfaces, and bulk. Beginning with an overview of the historical context, and introductions to the basic theory of nonlinear optics and surface sum-frequency generation, topics covered include discussion of different experimental arrangements adopted by researchers, notes on proper data analysis, an up-to-date survey commenting on the wide range of successful applications of the tool, and a valuable insight into current unsolved problems and potential areas to be explored in the future. With the addition of chapter appendices that offer the opportunity for more in-depth theoretical discussion, this is an essential resource that integrates all aspects of the subject and is ideal for anyone using, or interested in using, sum-frequency spectroscopy.
Book Synopsis Molecular Adsorption at Solid/liquid Interfaces Using Self-assembled Monolayer Films by : Seok-Won Lee
Download or read book Molecular Adsorption at Solid/liquid Interfaces Using Self-assembled Monolayer Films written by Seok-Won Lee and published by . This book was released on 1999 with total page 274 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Simulations of Adsorption, Phase Behavior, and Reactivity in Subsurface Fluid-solid Systems by : Filip Simeski
Download or read book Molecular Simulations of Adsorption, Phase Behavior, and Reactivity in Subsurface Fluid-solid Systems written by Filip Simeski and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Addressing the joint climate and energy crises requires a fundamental understanding of storage processes for energy carriers and greenhouse gases in the subsurface. Unconventional geological formations, such as shale and mafic rocks, offer promising storage sites both because of their prevalence around the world and because of their nanoporous structure. Inside nanopores, fluids, such as carbon dioxide (CO2) and light alkanes, interact with mineral surfaces. These interactions lead to physico-chemical properties that differ from those of bulk fluids, including layered density, shift in the phase envelope, and several different diffusion regimes. Understanding how fluid-rock interactions induce changes in adsorption, phase behavior, and reactivity remains an open research question. In this talk, we employ a suite of molecular simulation techniques along with theoretical analysis to address the following knowledge gaps: 1. How do bulk fluids self-organize at supercritical conditions, and what is the role of energetic interactions among molecules in this process? 2. How can one separate the fundamentally coupled influences of thermodynamics and pore geometry when describing the adsorption and phase behavior of nanoconfined fluids? 3. What is the corrosive influence of CO2 on crack propagation in quartz, and how does that crack growth mechanism compare to the mechanisms in other chemical environments? First, to understand the microstructural behavior and self-organization of fluids at the elevated temperature and pressure conditions of the subsurface, we utilize an energetic criterion to describe the fluid topology in terms of molecular clusters. By connecting fluid topology to thermodynamic conditions, we find that the structural response is well represented by a complex network whose dynamics, which arise from the energetics of isotropic molecular interactions, are described by a hidden variable network model. Next, with this knowledge of the fluid structure, we examine the impact of confinement. To decouple thermodynamic changes from the impact of pore geometry, we extend a Minkowski functionals framework to the study of real fluids in 3D quartz pores with surface roughness. This mathematical reconstruction agrees very well with molecular simulations data. Moreover, we identify the fluid molecular electrostatic moment as an important factor in the formation of adsorption layers along pore walls, where we demonstrate that the fluid undergoes a two-dimensional rearrangement. Finally, we focus on the role of the interfacial reactivity of CO2 in crack growth in quartz. By analyzing how the structural properties of quartz -- bond length distribution and crack tip shape -- evolve, we propose a crack growth mechanism for this environment. These results demonstrate that CO2 reduces the fracture toughness of quartz by 12.1% compared to quartz in vacuum, thereby promoting crack growth and enhancing fluid transport in the subsurface. The findings presented in this talk contribute to a more fundamental physical understanding of how fluids behave at elevated temperature and pressure conditions in nanoconfinement. This knowledge is a prerequisite to developing more accurate constitutive models and reduced-order upscaling techniques for fluid-rock interactions in the subsurface.
Book Synopsis Nonequilibrium Molecular Dynamics by : Billy D. Todd
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Book Synopsis Atomic-Scale Modelling of Electrochemical Systems by : Marko M. Melander
Download or read book Atomic-Scale Modelling of Electrochemical Systems written by Marko M. Melander and published by John Wiley & Sons. This book was released on 2021-09-09 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
Book Synopsis Peptides and Peptide-based Biomaterials and their Biomedical Applications by : Anwar Sunna
Download or read book Peptides and Peptide-based Biomaterials and their Biomedical Applications written by Anwar Sunna and published by Springer. This book was released on 2017-10-26 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid-binding peptides have been used increasingly as molecular building blocks in nanobiotechnology as they can direct the assembly and functionalisation of a diverse range of materials and have the ability to regulate the synthesis of nanoparticles and complex nanostructures. Nanostructured materials such as β-sheet fibril-forming peptides and α-helical coiled coil systems have displayed many useful properties including stimulus-responsiveness, modularity and multi-functionality, providing potential technological applications in tissue engineering, antimicrobials, drug delivery and nanoscale electronics. The current situation with respect to self-assembling peptides and bioactive matrices for regenerative medicine are reviewed, as well as peptide-target modeling and an examination of future prospects for peptides in these areas.
Book Synopsis Molecular Simulation of Adsorption by : Anu Deep Vij
Download or read book Molecular Simulation of Adsorption written by Anu Deep Vij and published by . This book was released on 1994 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt:
