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Author : Sione Paea
Publisher :
ISBN 13 :
Total Pages : 168 pages
Book Rating : 4.:/5 (766 download)
Download or read book Kinetic Monte Carlo (KMC) Algorithm for Nanocrystals written by Sione Paea and published by . This book was released on 2011 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : A.P.J. Jansen
Publisher : Springer
ISBN 13 : 9783642294891
Total Pages : 254 pages
Book Rating : 4.2/5 (948 download)
Download or read book An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions written by A.P.J. Jansen and published by Springer. This book was released on 2012-05-31 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
Publisher :
ISBN 13 :
Total Pages : 9 pages
Book Rating : 4.:/5 (873 download)
Download or read book A New Class of Accelerated Kinetic Monte Carlo Algorithms written by and published by . This book was released on 2011 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetic (aka dynamic) Monte Carlo (KMC) is a powerful method for numerical simulations of time dependent evolution applied in a wide range of contexts including biology, chemistry, physics, nuclear sciences, financial engineering, etc. Generally, in a KMC the time evolution takes place one event at a time, where the sequence of events and the time intervals between them are selected (or sampled) using random numbers. While details of the method implementation vary depending on the model and context, there exist certain common issues that limit KMC applicability in almost all applications. Among such is the notorious 'flicker problem' where the same states of the systems are repeatedly visited but otherwise no essential evolution is observed. In its simplest form the flicker problem arises when two states are connected to each other by transitions whose rates far exceed the rates of all other transitions out of the same two states. In such cases, the model will endlessly hop between the two states otherwise producing no meaningful evolution. In most situation of practical interest, the trapping cluster includes more than two states making the flicker somewhat more difficult to detect and to deal with. Several methods have been proposed to overcome or mitigate the flicker problem, exactly [1-3] or approximately [4,5]. Of the exact methods, the one proposed by Novotny [1] is perhaps most relevant to our research. Novotny formulates the problem of escaping from a trapping cluster as a Markov system with absorbing states. Given an initial state inside the cluster, it is in principle possible to solve the Master Equation for the time dependent probabilities to find the walker in a given state (transient or absorbing) of the cluster at any time in the future. Novotny then proceeds to demonstrate implementation of his general method to trapping clusters containing the initial state plus one or two transient states and all of their absorbing states. Similar methods have been subsequently proposed in [refs] but applied in a different context. The most serious deficiency of the earlier methods is that size of the trapping cluster size is fixed and often too small to bring substantial simulation speedup. Furthermore, the overhead associated with solving for the probability distribution on the trapping cluster sometimes makes such simulations less efficient than the standard KMC. Here we report on a general and exact accelerated kinetic Monte Carlo algorithm generally applicable to arbitrary Markov models1. Two different implementations are attempted both based on incremental expansion of trapping sub-set of Markov states: (1) numerical solution of the Master Equation with absorbing states and (2) incremental graph reduction followed by randomization. Of the two implementations, the 2nd one performs better allowing, for the first time, to overcome trapping basins spanning several million Markov states. The new method is used for simulations of anomalous diffusion on a 2D substrate and of the kinetics of diffusive 1st order phase transformations in binary alloys. Depending on temperature and (alloy) super-saturation conditions, speedups of 3 to 7 orders of magnitude are demonstrated, with no compromise of simulation accuracy.
Author : Dietrich Stauffer
Publisher : World Scientific
ISBN 13 : 9789812811578
Total Pages : 340 pages
Book Rating : 4.8/5 (115 download)
Download or read book Annual Reviews of Computational Physics written by Dietrich Stauffer and published by World Scientific. This book was released on 2001 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: The ninth volume of Annual Reviews of Computational Physics has as a special feature a comprehensive compendium of interatomic potentials as used for materials properties. Other articles deal with simulations of magnetic nanostructures, improved Monte Carlo methods (e.g. for nucleation studies in Ising models), fluid dynamics with large mean free paths, the growing field of OC sociophysics, OCO and teaching of undergraduate computational physics (including an introduction to Java)."
Author : Hamza Mahmoud Ruzayqat
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (141 download)
Download or read book Rejection Enhanced Off-lattice Kinetic Monte Carlo written by Hamza Mahmoud Ruzayqat and published by . This book was released on 2019 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: We introduce a new kinetic Monte Carlo (KMC) algorithm for off-lattice simulation. In off-lattice KMC one needs to calculate the rates for all possible moves from the current state by searching the energy landscape for index-1 saddle points surrounding the current basin of attraction. We introduce a rejection scheme where the true rates are replaced by rate estimates. This is done by first associating each saddle point with a key atom defined to be the atom that moves the most or that corresponds to the largest energy change if the transition were to take a place, then constructing an estimate for the total rate associated with each atom by using a nearest-neighbor bond count. These estimates allow one to select a set of possible transitions, one of which is accepted or rejected based on a localized saddle point search focused on a particular atom. In principle, this allows a performance boost that scales with the number of particles in the system. We test the method on a growing two-species nanocluster with an emerging core-shell structure bound by Lennard-Jones potential. In addition to that, we give a detailed review for the dimer method used in this study to locate index-1 saddle points on the potential energy surface.
Author : Holly Nichole Johnson Clark
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (134 download)
Download or read book Multistep Kinetic Monte Carlo written by Holly Nichole Johnson Clark and published by . This book was released on 2014 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetic Monte Carlo (KMC) uses random numbers to simulate the time evolution of processes with well-defined rates. We analyze a multi-step KMC algorithm aimed at speeding up the single-step procedure and apply the algorithm to study a model for the growth of a surface dendrite. The growth of the dendrite is initiated when atoms diffusing on a substrate cluster due to lower hopping rates for highly coordinated atoms. The boundary of the cluster is morphologically unstable when the flux of new atoms is supplied in the far field, a scenario that could be generated by masking a portion of a substrate that is subject to some kind of deposition process. We allow atoms far from the growing dendrite to take large hops while atoms near the dendrite follow a usual single-step KMC algorithm. We study how coarse-graining affects the distribution of waiting times for hops, and how to accurately couple the multi-step and single-step regions.
Author : A.P.J. Jansen
Publisher : Springer
ISBN 13 : 364229488X
Total Pages : 266 pages
Book Rating : 4.6/5 (422 download)
Download or read book An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions written by A.P.J. Jansen and published by Springer. This book was released on 2012-05-31 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : I. Chorkendorff
Publisher : John Wiley & Sons
ISBN 13 : 3527605649
Total Pages : 469 pages
Book Rating : 4.5/5 (276 download)
Download or read book Concepts of Modern Catalysis and Kinetics written by I. Chorkendorff and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: Until now, the literature has offered a rather limited approach to the use of fundamental kinetics and their application to catalytic reactions. Subsequently, this book spans the full range from fundamentals of kinetics and heterogeneous catalysis via modern experimental and theoretical results of model studies to their equivalent large-scale industrial production processes. The result is key knowledge for students at technical universities and professionals already working in industry. '... such an enterprise will be of great value to the community, to professionals as well as graduate and undergraduate students attempting to move into the field of modern catalysis and kinetics. I strongly recommend you publish this book based on the proposal.' - Prof. Dr. G. A. Samorjai, University of California 'Both authors are well respected specialists, with a very long record of original top-quality work and an international reputation. A book from these authors will be considered an authoritative piece of work, I definitely support this project and I am looking forward to use the book when published.' - Prof. Dr. D. E. Resasco, University of Oklahoma 'I wholly support the proposed project. The authors are very competent young colleagues and there is a real need for such a textbook' - Prof. Dr. G. Ertl, Fritz-Haber-Institut, Max-Planck-Gesellschaft, Berlin
Author : Olaf Deutschmann
Publisher : John Wiley & Sons
ISBN 13 : 3527639888
Total Pages : 364 pages
Book Rating : 4.5/5 (276 download)
Download or read book Modeling and Simulation of Heterogeneous Catalytic Reactions written by Olaf Deutschmann and published by John Wiley & Sons. This book was released on 2013-09-18 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Hari Singh Nalwa
Publisher :
ISBN 13 :
Total Pages : 352 pages
Book Rating : 4.3/5 (91 download)
Download or read book Nanoclusters and Nanocrystals written by Hari Singh Nalwa and published by . This book was released on 2003 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoclusters' potential applications include microelectronics, magnetic storage, optical data storage, spintronics devices, telecommunications, sensors, transducers, biological markers, switches, electroluminescent displays, chemical reactors, and catalysts, among others; nanocrystalline materials w
Author :
Publisher :
ISBN 13 :
Total Pages : 16 pages
Book Rating : 4.:/5 (727 download)
Download or read book Synchronous Parallel Kinetic Monte Carlo written by and published by . This book was released on 2006 with total page 16 pages. Available in PDF, EPUB and Kindle. Book excerpt: A novel parallel kinetic Monte Carlo (kMC) algorithm formulated on the basis of perfect time synchronicity is presented. The algorithm provides an exact generalization of any standard serial kMC model and is trivially implemented in parallel architectures. We demonstrate the mathematical validity and parallel performance of the method by solving several well-understood problems in diffusion.
Author : M.P. Nightingale
Publisher : Springer Science & Business Media
ISBN 13 : 9780792355519
Total Pages : 488 pages
Book Rating : 4.3/5 (555 download)
Download or read book Quantum Monte Carlo Methods in Physics and Chemistry written by M.P. Nightingale and published by Springer Science & Business Media. This book was released on 1998-12-31 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a considerable growth in interest in Monte Carlo methods, and quantum Monte Carlo methods in particlular. Clearly, the ever-increasing computational power available to researchers, has stimulated the development of improved algorithms, and almost all fields in computational physics and chemistry are affected by their applications. Here we just mention some fields that are covered in the lecture notes contained in this volume, viz. electronic structure studies of atoms, molecules and solids, nuclear structure, and low- or zero-temperature studies of strongly-correlated quantum systems, both of the continuum and lattice variety, and cooperative phenomena in classical systems. Although each area of application may have its own peculiarities, requiring specialized solutions, all share the same basic methodology. It was with the intention of bringing together researchers and students from these various areas that the NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry was held at Cornell University from 12 to 24 July, 1998. This book contains material presented at the Institute in a series of mini courses in quantum Monte Carlo methods. The program consisted of lectures predominantly of a pedagogical nature, and of more specialized seminars. The levels varied from introductory to advanced, and from basic methods to applications; the program was intended for an audience working towards the Ph.D. level and above. Despite the essentially pedagogic nature of the Institute, several of the lectures and seminars contained in this volume present recent developments not previously published.
Author : David P. Landau
Publisher : Cambridge University Press
ISBN 13 : 9780521653664
Total Pages : 402 pages
Book Rating : 4.6/5 (536 download)
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2000-08-17 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.
Author : Vasilis Pagonis
Publisher : Springer Nature
ISBN 13 : 3030673111
Total Pages : 357 pages
Book Rating : 4.0/5 (36 download)
Download or read book Luminescence written by Vasilis Pagonis and published by Springer Nature. This book was released on 2021-05-11 with total page 357 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers applications of R to the general discipline of radiation dosimetry and to the specific areas of luminescence dosimetry, luminescence dating, and radiation protection dosimetry. It features more than 90 detailed worked examples of R code fully integrated into the text, with extensive annotations. The book shows how researchers can use available R packages to analyze their experimental data, and how to extract the various parameters describing mathematically the luminescence signals. In each chapter, the theory behind the subject is summarized, and references are given from the literature, so that researchers can look up the details of the theory and the relevant experiments. Several chapters are dedicated to Monte Carlo methods, which are used to simulate the luminescence processes during the irradiation, heating, and optical stimulation of solids, for a wide variety of materials. This book will be useful to those who use the tools of luminescence dosimetry, including physicists, geologists, archaeologists, and for all researchers who use radiation in their research.
Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
ISBN 13 : 0128214988
Total Pages : 244 pages
Book Rating : 4.1/5 (282 download)
Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Author : W. Miller
Publisher : Springer Science & Business Media
ISBN 13 : 1475706448
Total Pages : 391 pages
Book Rating : 4.4/5 (757 download)
Download or read book Dynamics of Molecular Collisions written by W. Miller and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: Activity in any theoretical area is usually stimulated by new experimental techniques and the resulting opportunity of measuring phenomena that were previously inaccessible. Such has been the case in the area under consideration he re beginning about fifteen years aga when the possibility of studying chemical reactions in crossed molecular beams captured the imagination of physical chemists, for one could imagine investigating chemical kinetics at the same level of molecular detail that had previously been possible only in spectroscopic investigations of molecular stucture. This created an interest among chemists in scattering theory, the molecular level description of a bimolecular collision process. Many other new and also powerful experimental techniques have evolved to supplement the molecular be am method, and the resulting wealth of new information about chemical dynamics has generated the present intense activity in molecular collision theory. During the early years when chemists were first becoming acquainted with scattering theory, it was mainly a matter of reading the physics literature because scattering experiments have long been the staple of that field. It was natural to apply the approximations and models that had been developed for nuclear and elementary particle physics, and although some of them were useful in describing molecular collision phenomena, many were not.
Download or read book Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Here, we present a comparison of the Kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly Kinetic Monte Carlo (KMC) techniques that were recently used to solve several materials science problems. We show that if the initial displacements are localized the dimer method and the Activation-Relaxation Technique nouveau provide similar performance. We also show that k-ART and SEAKMC, although based on different approximations, are in agreement with each other, as demonstrated by the examples of 50 vacancies in a 1950-atom Fe box and of interstitial loops in 16,000-atom boxes. Generally speaking, k-ART's treatment of geometry and flickers is more flexible, e.g. it can handle amorphous systems, and rigorous than SEAKMC's, while the later's concept of active volumes permits a significant speedup of simulations for the systems under consideration and therefore allows investigations of processes requiring large systems that are not accessible if not localizing calculations.
