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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 27
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Book Description
The interaction of atoms and molecule with surfaces is of great technological relevance. Both advantageous and harmful processes can occur at surfaces. If an atom or molecule impinges on a surface, it can either scatter back into the gas phase or become adsorbed on the surface. Molecules can furthermore undergo chemical reactions at the surface. All these processes are accompanied by energy transfer between the impinging projectile and the substrate. The simulation of the dynamics of the gas-surface interaction still represents a considerable challenge since the coupling of a low-dimensional object, the impinging atom or molecule, to the substrate with in principle infinitely many degrees of freedom has to be modeled. Furthermore, depending on the mass of the atom or molecule, quantum e ects both in the molecular motion as well as in the excitation of the substrate have to be taken into account. In this lecture, the quantum and classical methods required for the simulation of gas-surface dynamical interactions will be reviewed. Furthermore, the main processes occuring in the interaction of atoms and molecules with substrates will be illustrated using quantum calculations and classical molecular dynamics simulations.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 27
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Book Description
The interaction of atoms and molecule with surfaces is of great technological relevance. Both advantageous and harmful processes can occur at surfaces. If an atom or molecule impinges on a surface, it can either scatter back into the gas phase or become adsorbed on the surface. Molecules can furthermore undergo chemical reactions at the surface. All these processes are accompanied by energy transfer between the impinging projectile and the substrate. The simulation of the dynamics of the gas-surface interaction still represents a considerable challenge since the coupling of a low-dimensional object, the impinging atom or molecule, to the substrate with in principle infinitely many degrees of freedom has to be modeled. Furthermore, depending on the mass of the atom or molecule, quantum e ects both in the molecular motion as well as in the excitation of the substrate have to be taken into account. In this lecture, the quantum and classical methods required for the simulation of gas-surface dynamical interactions will be reviewed. Furthermore, the main processes occuring in the interaction of atoms and molecules with substrates will be illustrated using quantum calculations and classical molecular dynamics simulations.
Author: Ricardo Diez Muino
Publisher: Springer Science & Business Media
ISBN: 3642329551
Category : Science
Languages : en
Pages : 439
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Book Description
This book gives a representative survey of the state of the art of research on gas-surface interactions. It provides an overview of the current understanding of gas surface dynamics and, in particular, of the reactive and non-reactive processes of atoms and small molecules at surfaces. Leading scientists in the field, both from the theoretical and the experimental sides, write in this book about their most recent advances. Surface science grew as an interdisciplinary research area over the last decades, mostly because of new experimental technologies (ultra-high vacuum, for instance), as well as because of a novel paradigm, the ‘surface science’ approach. The book describes the second transformation which is now taking place pushed by the availability of powerful quantum-mechanical theoretical methods implemented numerically. In the book, experiment and theory progress hand in hand with an unprecedented degree of accuracy and control. The book presents how modern surface science targets the atomic-level understanding of physical and chemical processes at surfaces, with particular emphasis on dynamical aspects. This book is a reference in the field.
Author: Charles T. Rettner
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 392
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Book Description
This book provides a comprehensive overview of what is currently one of the most active areas within chemical physics. It presents the history, status and future direction of the broad field of dynamical studies of gas-surface collisions, with an emphasis on problems of a chemical nature. Dynamics of Gas-Surface Interactions discusses a selection of important topics and provides a balanced picture of the whole field. It is written by experts in the respective subjects and no previous volume has offered such detailed coverage. This book will provide a valuable introduction to the subject for final year undergraduates and graduate students, as well as an important reference work for all those involved in this exciting area.
Author: Alexander V. Bogdanov
Publisher: Springer Science & Business Media
ISBN: 3540588027
Category : Science
Languages : en
Pages : 140
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Book Description
Interface phenomena are most fascinating because of the mixing of different scales and the interference of diverse physical processes. This makes it necessary to use different levels of description: microscopic, kinetic, and gas-dynamical. A unified quasiclassical approach is used to answer practical questions dealing with inelastic gas-surface scattering, the kinetics of adsorption layers, the evolution of inhomogeneities and defects at the surface, the Knudsen layer, the development of boundary conditions on the kinetic and gas-dynamical levels, the determination of exchange and slip coefficients, and so on.
Author: Giorgio Benedek
Publisher:
ISBN: 9783642864568
Category :
Languages : en
Pages : 300
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Book Description
Author: Haoyan Sha
Publisher:
ISBN: 9780355451801
Category :
Languages : en
Pages :
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Book Description
The study of gas interactions with complex materials has been a long existing scientific and engineering topic. Nanoporous materials with large specific surface area and rich surface chemistry have been proved with various extraordinary properties. Metals, as the representation of classical materials, also play crucial roles in interfacial applications. Intensive interdisciplinary research efforts have been paid to explore the attractive physical and chemical phenomena associated with nanoporous materials and metals. Recent advances in molecular simulation methods provide insights to understand these interfacial interactions in the way that experimental characterization techniques are somewhat challenging or insufficient. Molecular level information of the physical and chemical interactions at solid – gas interfaces can be reproduced and quantitatively characterized with these computational methods. In this dissertation, multiple molecular simulation techniques, including Monte Carlo simulations, molecular dynamics simulations, and quantum mechanics simulations, were applied to investigate gas adsorption, separation, transport, and solid – gas interfacial heat transfer properties of nanoporous materials and metals in various conditions. In specific, Chapter 1 of this dissertation reviews the backgrounds, properties, and preparation methods of the selected complex materials of interest. In Chapter 2, the fundamentals of molecular simulation techniques are reviewed. The basics of Monte Carlo simulation, molecular dynamics simulation, and quantum mechanics methods are introduced. For the nanoporous materials related studies, Chapters 3 – 5 focus on the discussion of carbon nanotube structural and gas interaction properties and the corresponding applications. Chapter 3 includes the selective adsorption and separation study of noble gases on CNT bundles. Chapter 4 discusses the adsorption of nitrogen on CNTs at high temperature and the CNT size effect on gas adsorption. In chapter 5, the tilt effect of CNTs with finite lengths in small assemblies is described in detail. Chapter 6 discusses carbon nanoscrolls, which have controllable interlayer spacing, on selective gas adsorption and transport. Combined Monte Carlo and molecular dynamics simulations were utilized to quantitatively understand the corresponding physical processes and the applications. Chapter 7 covers the quantum mechanics/chemistry study of the curvature effect of boron nitride nanotube/nanosheets on the adsorption and separation of various gases. The other part of the technical discussion is covered in Chapter 8, which provides the molecular dynamics model and the corresponding procedures and parameters for the thermal accommodation coefficient calculation between metals and gases. The heat transfer between aluminum – noble gas is discussed in detail. Finally, Chapter 9 summarizes the discussions on the various gas interactions and structural properties associated with the selected complex materials in the dissertation. The prospects of the discussed materials and the interactions are also covered. The future works that can be extended upon the present studies are proposed as well.
Author: Ching Shen
Publisher: Springer Science & Business Media
ISBN: 3540272305
Category : Science
Languages : en
Pages : 406
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Book Description
Aerodynamics is a science engaged in the investigation of the motion of air and other gases and their interaction with bodies, and is one of the most important bases of the aeronautic and astronautic techniques. The continuous improvement of the configurations of the airplanes and the space vehicles aid the constant enhancement of their performances are closely related with the development of the aerodynamics. In the design of new flying vehicles the aerodynamics will play more and more important role. The undertakings of aeronautics and astronautics in our country have gained achievements of world interest, the aerodynamics community has made outstanding contributions for the development of these undertakings and the science of aerodynamics. To promote further the development of the aerodynamics, meet the challenge in the new century, summary the experience, cultivate the professional personnel and to serve better the cause of aeronautics and astronautics and the national economy, the present Series of Modern Aerodynamics is organized and published.
Author: W.A. Steele
Publisher: Elsevier
ISBN: 0080531199
Category : Technology & Engineering
Languages : en
Pages : 909
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Book Description
The fact that the surfaces of real solids are geometrically distorted and chemically non-uniform has long been realized by the scientists investigating various phenomena occurring on solid surfaces. Even in the case when diffraction experiments show a well-organized bulk solid structure, the surface atoms or molecules will usually exhibit a much smaller degree of surface organization. In addition to the results obtained from electron diffraction, this can be seen in the impressive images obtained from STM and AFM microscopies. This geometric and chemical disorder is the source of the energetic heterogeneity for molecules adsorbing on real solid surfaces. Hundreds of papers have been published showing that this heterogeneity is a major factor in determining the behaviour of real adsorption systems. Studies of adsorption on energetically heterogeneous surfaces have proceeded along three somewhat separate paths, with only minor coupling of ideas. One was the study of adsorption equilibria on heterogeneous solid surfaces. The second path was the study of time evolution of adsorption processes such as surface diffusion or adsorption-desorption kinetics on heterogeneous surfaces, and the third was the study of adsorption in porous solids, or more generally, adsorption in systems with limited dimensions. The present monograph is a first attempt to provide a synthesis of the ways that surface geometric and energetic heterogeneities affect both the equilibria and the time evolution of adsorption on real solids. The book contains 17 chapters written by a team of internationally recognized specialists, some of whom have already published books on adsorption.
Author: Yuzhen Huang
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
"Numerical simulations of the effects of gas-surface interactions on gas composition and heat flux at the surface are of paramount importance to the design of thermal protection system of hypersonic vehicles. The present work extends the capabilities of the edge-based finite element three-dimensional all-Mach-number computational fluid dynamics (CFD) code HALO3D by the introduction of partially catalytic and finite-rate surface chemistry models. The partially catalytic model assumes that a fraction of the impinging atoms, whose value is governed by recombination efficiencies derived from arcjet test data, recombines on the surface. Its development is validated using the test data of the Electre blunt cone from the high-enthalpy shock tunnel of the German Aerospace Center. Results are obtained for a five-species Mach 9.7 flow using an unstructured mesh that underwent several anisotropic optimization cycles through OptiGrid. The heat flux profiles for partially catalytic surfaces are in good agreement with previously published numerical solutions and experimental data. The more accurate finite-rate surface chemistry model calculates recombination rates using surface reaction kinetics. Surface species with distinct thermodynamic properties are introduced to complement existing volume species. Three types of surface reaction mechanisms are considered: adsorption/desorption, Eley-Rideal, and Langmuir-Hinshelwood, with the reaction rate coefficients being dependent on surface properties. The spatial assembly and temporal integration of species production terms are validated by matching the transient response of a reactor with an analytical solution for a single irreversible adsorption reaction. The computation of forward and backward surface reaction rate coefficients is verified by comparing the equilibrium results of a reactor with multiple reversible surface reactions with previously published numerical solutions. Finally, a simulation with a reacting air flow around a cylinder with a catalytic silica surface is performed to demonstrate near-wall gas composition calculations using the finite-rate surface chemistry model. This work enables HALO3D to provide accurate predictions of gas composition and heat flux at the surface for the practical design of hypersonic vehicles and constitutes a cornerstone to further code extensions that are currently underway at the McGill University CFD Laboratory, focusing on the modeling of partially ionized flows and ablation"--
Author: Felix Sharipov
Publisher: John Wiley & Sons
ISBN: 352741326X
Category : Technology & Engineering
Languages : en
Pages : 330
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Book Description
Aimed at both researchers and professionals who deal with this topic in their routine work, this introduction provides a coherent and rigorous access to the field including relevant methods for practical applications. No preceding knowledge of gas dynamics is assumed.
