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Author: Sangita Swapnasrita Publisher: ISBN: Category : Languages : en Pages :
Book Description
A simulation model is presented in this thesis that would be helpful to material scientists who want to look into gas interactions with surface and provide localised information of reaction and surface coverages.
Author: Sangita Swapnasrita Publisher: ISBN: Category : Languages : en Pages :
Book Description
A simulation model is presented in this thesis that would be helpful to material scientists who want to look into gas interactions with surface and provide localised information of reaction and surface coverages.
Author: A.P.J. Jansen Publisher: Springer ISBN: 9783642294891 Category : Science Languages : en Pages : 254
Book Description
Kinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.
Author: G. A. Bird Publisher: ISBN: 9781492112907 Category : Monte Carlo method Languages : en Pages : 300
Book Description
Direct Simulation Monte Carlo is a well-established method for the computer simulation of a gas flow at the molecular level. While there is a limit to the size of the flow-field with respect to the molecular mean free path, personal computers now allow solutions well into the continuum flow regime. The method can be applied to basic problems in gas dynamics and practical applications range from microelectromechanics systems (MEMS) to astrophysical flows. DSMC calculations have assisted in the design of vacuum systems, including those for semiconductor manufacture, and of many space vehicles and missions. The method was introduced by the author fifty years ago and it has been the subject of two monographs that have been published by Oxford University Press. It is now twenty years since the second of these was written and, since that time, most DSMC procedures have been superseded or significantly modified. In addition, visual interactive DSMC application programs have been developed that have proved to be readily applicable by non-specialists to a wide variety of practical problems. The computational variables are set automatically within the code and the programs report whether or not the criteria for a good calculation have been met. This book is concerned with the theory behind the current DSMC molecular models and procedures, with their integration into general purpose programs, and with the validation and demonstration of these programs. The DSMC and associated programs, including all source codes, can be freely downloaded through links that are provided in the book. The main accompanying program is simply called the "DSMC program" and, in future versions of the book, it will be applicable to homogeneous (or zero-dimensional) flows through to three-dimensional flow. All DSMC simulations are time-accurate unsteady calculations, but the flow may become steady at large times. The current version of the DSMC code is applicable only to zero and one-dimensional flows and the older DS2V code is employed for the two-dimensional validation and demonstration cases. It is because of this temporary use of the older and well-proven program that the DS2V source code is made freely available for the first time. Most of the homogeneous flow cases are validation studies, but include internal mode relaxation studies and spontaneous and forced ignition leading to combustion in an oxygen-hydrogen mixture. The one-dimensional cases include the structure of a re-entry shock wave that takes into account electronic excitation as well as dissociation, recombination and exchange reactions. They also include a spherically imploding shock wave and a spherical blast wave. The two-dimensional and axially-symmetric demonstration cases range from a typical MEMS flow to aspects of the flow around rotating planets. Intermediate cases include the formation and structure of a combustion wave, a vacuum pump driven by thermal creep, a typical vacuum processing chamber, and the flow around a typical re-entry vehicle
Author: Olaf Deutschmann Publisher: John Wiley & Sons ISBN: 3527639888 Category : Science Languages : en Pages : 364
Book Description
The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.
Author: G.F. Froment Publisher: Elsevier ISBN: 0080530621 Category : Technology & Engineering Languages : en Pages : 611
Book Description
Many processes of the chemical industry are based upon heterogeneous catalysis. Two important items of these processes are the development of the catalyst itself and the design and optimization of the reactor. Both aspects would benefit from rigorous and accurate kinetic modeling, based upon information on the working catalyst gained from classical steady state experimentation, but also from studies using surface science techniques, from quantum chemical calculations providing more insight into possible reaction pathways and from transient experimentation dealing with reactions and reactors. This information is seldom combined into a kinetic model and into a quantitative description of the process. Generally the catalytic aspects are dealt with by chemists and by physicists, while the chemical engineers are called upon for mechanical aspects of the reactor design and its control. The symposium "Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis" aims at illustrating a more global and concerted approach through a number of prestigious keynote lectures and severely screened oral and poster presentations.
Author: Takashi Sugimura Publisher: ISBN: Category : Languages : en Pages : 25
Book Description
The direct simulation Monte Carlo method has been extended to describe the detailed chemistry in the ionosphere. A theoretical relationship between the continuum reaction rates and the reaction cross sections required for the Monte Carlo simulation has been established. The effects of high energy electrons on the ambient ionosphere has been investigated and details of the nonequilibrium results are presented. (Author).
Author: G. A. Bird Publisher: Oxford University Press on Demand ISBN: 9780198561958 Category : Foreign Language Study Languages : en Pages : 458
Book Description
This second edition of a highly regarded text covers all the recent research developments in gas dynamics including the direct simulation Monte Carlo method (DSMC).
Author: Ching Shen Publisher: Springer Science & Business Media ISBN: 3540272305 Category : Science Languages : en Pages : 406
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: Iain D. Boyd Publisher: Cambridge University Press ISBN: 1107073448 Category : Science Languages : en Pages : 383
Book Description
7.1 Introduction -- 7.2 Rotational Energy Exchange Models -- 7.2.1 Constant Collision Number -- 7.2.2 The Parker Model -- 7.2.3 Variable Probability Exchange Model of Boyd -- 7.2.4 Nonequilibrium Direction Dependent Model -- 7.2.5 Model Results -- 7.3 Vibrational Energy Exchange Models -- 7.3.1 Constant Collision Number -- 7.3.2 The Millikan-White Model -- 7.3.3 Quantized Treatment for Vibration -- 7.3.4 Model Results -- 7.4 Dissociation Chemical Reactions -- 7.4.1 Total Collision Energy Model -- 7.4.2 Redistribution of Energy Following a Dissociation Reaction -- 7.4.3 Vibrationally Favored Dissociation Model -- 7.5 General Chemical Reactions -- 7.5.1 Reaction Rates and Equilibrium Constant -- 7.5.2 Backward Reaction Rates in DSMC -- 7.5.3 Three-Body Recombination Reactions -- 7.5.4 Post-Reaction Energy Redistribution and General Implementation -- 7.5.5 DSMC Solutions for Reacting Flows -- 7.6 Summary -- Appendix A: Generating Particle Properties -- Appendix B: Collisional Quantities -- Appendix C: Determining Post-Collision Velocities -- Appendix D: Macroscopic Properties -- Appendix E: Common Integrals -- References -- Index
Author: Sangita Swapnasrita
Author: Sangita Swapnasrita
Author: A.P.J. Jansen
Author: G. A. Bird
Author: Ingrid J. Wysong
Author: Olaf Deutschmann
Author: G.F. Froment
Author: Takashi Sugimura
Author: G. A. Bird
Author: Ching Shen
Author: Iain D. Boyd