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Molecular Simulation Of Adsorption
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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 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 350 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
Download or read book Adsorption written by Li Zhou and published by World Scientific. This book was released on 2007 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Adsorption is the basis of various emerging technologies that will be essential for addressing the problems of technologies that will be essential for addressing the problems of energy conservation and environmental protection.This volume reviews recent progress and outlines the outlook for future development in adsorption theories, kinetics, pressure swing adsorption, SMB, and new nanoporous adsorbents. The contributions cover the fundamental knowledge and methodologies for adsorption experiments and calculations regarding equilibria, heat effects, adsorbent structural modeling, diffusion measurement, and selectivity control.The volume also includes topics concerning hydrogen storage, desulfurization of fuels, and chiral separation. The contributors are internationally renowned scholars in the field of adsorption.
Book Synopsis Design, Simulation and Optimization of Adsorptive and Chromatographic Separations: A Hands-On Approach by : Kevin R. Wood
Download or read book Design, Simulation and Optimization of Adsorptive and Chromatographic Separations: A Hands-On Approach written by Kevin R. Wood and published by John Wiley & Sons. This book was released on 2018-07-16 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive resource to the construction, use, and modification of the wide variety of adsorptive and chromatographic separations Design, Simulation and Optimization of Adsorptive and Chromatographic Separations offers the information needed to effectively design, simulate, and optimize adsorptive and chromatographic separations for a wide range of industrial applications. The authors?noted experts in the field?cover the fundamental principles, the applications, and a range of modeling techniques for the processes. The text presents a unified approach that includes the ideal and intermediate equations and offers a wealth of hands-on case studies that employ the rigorous simulation packages Aspen Adsorption and Aspen Chromatography. The text reviews the effective design strategies, details design considerations, and the assumptions which the modelers are allowed to make. The authors also cover shortcut design methods as well as mathematical tools that help to determine optimal operating conditions. This important text: -Covers everything from the underlying pheonmena to model optimization and the customization of model code -Includes practical tutorials that allow for independent review and study -Offers a comprehensive review of the construction, use, and modification of the wide variety of adsorptive and chromatographic separations -Contains contributions from three noted experts in the field Written for chromatographers, process engineers, ehemists, and other professionals, Design, Simulation and Optimization of Adsorptive and Chromatographic Separations offers a comprehensive review of the construction, use, and modification of adsorptive and chromatographic separations.
Book Synopsis Fundamentals of Adsorption by : M Suzuki
Download or read book Fundamentals of Adsorption written by M Suzuki and published by Elsevier. This book was released on 1993-12-23 with total page 819 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals of Adsorption contains 2 plenary lectures and 96 selected papers from the IVth International Conference, Kyoto, May, 1992. The topics cover a wide range of studies from fundamentals to applications: characterization of porous adsorbents, molecular simulation, adsorption isotherms, diffusion in adsorbents, breakthrough detection, chromatography, pressure swing operation, etc. Model studies on adsorption, surface characterization, microporosimetry, molecular simulations of equilibrium and diffusion, computer simulation of adsorption beds, and many theoretical studies are also included. Special attention is given to: bulk gas separation and purification, solvent recovery, bioproduct separation, environmental pollution control, methane storage, adsorption cooling and resources recovery.
Book Synopsis The Chemistry of Soils by : Garrison Sposito
Download or read book The Chemistry of Soils written by Garrison Sposito and published by Oxford University Press. This book was released on 2016 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: A revised edition to the bestselling "The Chemistry of Soils" incorporating new research from the last eight years in the fields of environmental chemistry, ecosystem biogeochemistry, and scientific agriculture.
Book Synopsis Molecular Simulations by : Saman Alavi
Download or read book Molecular Simulations written by Saman Alavi and published by John Wiley & Sons. This book was released on 2020-06-29 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Book Synopsis Proceedings of the Third Pacific Basin Conference on Adsorption Science and Technology, Kyongju, Korea, May 25-29, 2003 by : Chang-Ha Lee
Download or read book Proceedings of the Third Pacific Basin Conference on Adsorption Science and Technology, Kyongju, Korea, May 25-29, 2003 written by Chang-Ha Lee and published by World Scientific. This book was released on 2003 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the latest research on adsorption science and technology. It serves as an excellent reference for research in areas such as fundamentals of adsorption and ion exchange (equilibria and kinetics), new materials, adsorption characterization, novel processes, energy and environmental processes.
Book Synopsis Industrial Applications of Molecular Simulations by : Marc Meunier
Download or read book Industrial Applications of Molecular Simulations written by Marc Meunier and published by CRC Press. This book was released on 2016-04-19 with total page 413 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Modelling and Simulation in the Science of Micro- and Meso-Porous Materials by : C.Richard A. Catlow
Download or read book Modelling and Simulation in the Science of Micro- and Meso-Porous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2017-09-20 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. - Authored and edited by experts in the field of micro- and meso-porous materials - Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies - Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science
Book Synopsis Metal-Organic Frameworks by : Fahmina Zafar
Download or read book Metal-Organic Frameworks written by Fahmina Zafar and published by BoD – Books on Demand. This book was released on 2016-10-12 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The emerging and interesting field of MOF encouraged us to bring forth the book titled ''Metal Organic Frameworks''. The book is divided into three sections. Section A consists of introduction, Section B comprises the synthesis and characterization techniques, and Section C is dedicated to the applications of MOFs. The book would be useful for scientists and researchers interested in the field of MOFs.
Download or read book Kerogen written by Bernard Durand and published by Editions TECHNIP. This book was released on 1980 with total page 560 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Total Petroleum Hydrocarbons by : Saranya Kuppusamy
Download or read book Total Petroleum Hydrocarbons written by Saranya Kuppusamy and published by Springer. This book was released on 2019-08-13 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: The term “total petroleum hydrocarbons” (TPHs) is used for any mixture of several hundred hydrocarbons found in crude oil, and they represent the sum of volatile petroleum hydrocarbons and extractable petroleum hydrocarbons. The petrol-range organics include hydrocarbons from C6 to C10, while diesel-range organics are C10-C28 hydrocarbons. Environmental pollution by petroleum hydrocarbons is one of the major global concerns, particularly in oil-yielding countries. In fact, there are more than five million potentially contaminated areas worldwide that represent, in general, a lost economic opportunity and a threat to the health and well-being of humans and the environment. Petroleum-contaminated sites constitute almost one-third of the total sites polluted with chemicals around the globe. The land contamination caused by industrialization was recognized as early as the 1960s, but less than a tenth of potentially contaminated lands have been remediated due to the nature of the contamination, cost, technical impracticability, and insufficient land legislation and enforcement. This book is the first single source that provides comprehensive information on the different aspects of TPHs, such as sources and range of products, methods of analysis, fate and bioavailability, ecological implications including impact on human health, potential approaches for bioremediation such as risk-based remediation, and regulatory assessment procedures for TPH-contaminated sites. As such, it is a valuable resource for researchers, graduate students, technicians in the oil industry and remediation practitioners, as well as policy makers.
Book Synopsis Gas Adsorption in Metal-Organic Frameworks by : T. Grant Glover
Download or read book Gas Adsorption in Metal-Organic Frameworks written by T. Grant Glover and published by CRC Press. This book was released on 2018-09-03 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text discusses the synthesis, characterization, and application of metal-organic frameworks (MOFs) for the purpose of adsorbing gases. It provides details on the fundamentals of thermodynamics, mass transfer, and diffusion that are commonly required when evaluating MOF materials for gas separation and storage applications and includes a discussion of molecular simulation tools needed to examine gas adsorption in MOFs. Additionally, the work presents techniques that can be used to characterize MOFs after gas adsorption has occurred and provides guidance on the water stability of these materials. Lastly, applications of MOFs are considered with a discussion of how to measure the gas storage capacity of MOFs, a discussion of how to screen MOFs to for filtration applications, and a discussion of the use of MOFs to perform industrial separations, such as olefin/paraffin separations. Throughout the work, fundamental information, such as a discussion on the calculation of MOF surface area and description of adsorption phenomena in packed-beds, is balanced with a discussion of the results from research literature.
Book Synopsis The Notion of Activity in Chemistry by : Jean-Louis Burgot
Download or read book The Notion of Activity in Chemistry written by Jean-Louis Burgot and published by Springer. This book was released on 2016-11-26 with total page 607 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides deep insight into the physical quantity known as chemical activity. The author probes deep into classical thermodynamics in Part I, and then into statistical thermodynamics in Part II, to provide the necessary background. The treatment has been streamlined by placing some background material in appendices. Chemical Activity is of interest not only to those in chemical thermodynamics, but also to chemical engineers working with mass transfer and its applications - for example, separation methods.
Download or read book Adsorbents written by Ralph T. Yang and published by John Wiley & Sons. This book was released on 2003-08-01 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Adsorption promises to play an integral role in several future energy and environmental technologies, including hydrogen storage, CO removal for fuel cell technology, desulfurization of transportation fuels, and technologies for meeting higher standards on air and water pollutants. Ralph Yang's Adsorbents provides a single and comprehensive source of knowledge for all commercial and new sorbent materials, presenting the fundamental principles for their syntheses, their adsorption properties, and their present and potential applications for separation and purification. Chapter topics in this authoritative, forward-looking volume include: - Formulas for calculating the basic forces or potentials for adsorption - Calculation of pore-size distribution from a single adsorption isotherm - Rules for sorbent selection - Fundamental principles for syntheses/preparation, adsorption properties, and applications of commercially available sorbents - Mesoporous molecular sieves and zeolites - ̧-complexation sorbents and their applications - Carbon nanotubes, pillared clays, and polymeric resins Yang covers the explosion in the development of new nanoporous materials thoroughly, as the adsorption properties of some of these materials have remained largely unexplored. The whole of this book benefits from the new adsorbent designs made possible by the increase in desktop computing and molecular simulation, making Adsorbents useful to both practicing laboratories and graduate programs. Ralph Yang's comprehensive study contributes significantly to the resolution of separation and purification problems by adsorption technologies.
