Kinetic Monte Carlo Kmc Algorithm For Nanocrystals

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An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

Author : A.P.J. Jansen
Publisher : Springer
ISBN 13 : 364229488X
Total Pages : 266 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions by : A.P.J. Jansen

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.

Nanoclusters and Nanocrystals

Author : Hari Singh Nalwa
Publisher :
ISBN 13 :
Total Pages : 352 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Nanoclusters and Nanocrystals by : Hari Singh Nalwa

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

Computational Modelling of Nanomaterials

Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
ISBN 13 : 0128214988
Total Pages : 246 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Computational Modelling of Nanomaterials by : Panagiotis Grammatikopoulos

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 246 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

Metal Nanoparticles and Clusters

Author : Francis Leonard Deepak
Publisher : Springer
ISBN 13 : 3319680536
Total Pages : 431 pages
Book Rating : 4.3/5 (196 download)

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Book Synopsis Metal Nanoparticles and Clusters by : Francis Leonard Deepak

Download or read book Metal Nanoparticles and Clusters written by Francis Leonard Deepak and published by Springer. This book was released on 2017-11-17 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the continually expanding field of metal nanoparticles and clusters, in particular their size-dependent properties and quantum phenomena. The approaches to the organization of atoms that form clusters and nanoparticles have been advancing rapidly in recent times. These advancements are described through a combination of experimental and computational approaches and are covered in detail by the authors. Recent highlights of the various emerging properties and applications ranging from plasmonics to catalysis are showcased.

Modeling and Simulation of Heterogeneous Catalytic Reactions

Author : Olaf Deutschmann
Publisher : John Wiley & Sons
ISBN 13 : 3527639888
Total Pages : 364 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Modeling and Simulation of Heterogeneous Catalytic Reactions by : Olaf Deutschmann

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.

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Author : Ilia A. Solov’yov
Publisher : Springer
ISBN 13 : 3319560875
Total Pages : 460 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer by : Ilia A. Solov’yov

Download or read book Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer written by Ilia A. Solov’yov and published by Springer. This book was released on 2017-05-16 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

A Guide to Monte Carlo Simulations in Statistical Physics

Author : David P. Landau
Publisher : Cambridge University Press
ISBN 13 : 9780521653664
Total Pages : 402 pages
Book Rating : 4.6/5 (536 download)

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Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau

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.

Luminescence

Author : Vasilis Pagonis
Publisher : Springer Nature
ISBN 13 : 3030673111
Total Pages : 357 pages
Book Rating : 4.0/5 (36 download)

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Book Synopsis Luminescence by : Vasilis Pagonis

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.

Li-s Batteries: The Challenges, Chemistry, Materials, And Future Perspectives

Author : Rezan Demir-cakan
Publisher : #N/A
ISBN 13 : 1786342510
Total Pages : 370 pages
Book Rating : 4.7/5 (863 download)

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Book Synopsis Li-s Batteries: The Challenges, Chemistry, Materials, And Future Perspectives by : Rezan Demir-cakan

Download or read book Li-s Batteries: The Challenges, Chemistry, Materials, And Future Perspectives written by Rezan Demir-cakan and published by #N/A. This book was released on 2017-06-09 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'This book provides an excellent review and analysis of the latest information on rechargeable Li-S battery research. With a clear and concise writing style and in-depth technical material , this book will appeal to undergraduates and graduates, researchers, chemists, material scientists, and physicists working in the field of energy storage, especially those with an interest in Li-S battery technology.'IEEE Electrical Insulation MagazineLithium-sulfur (Li-S) batteries give us an alternative to the more prevalent lithium-ion (Li-ion) versions, and are known for their observed high energy densities. Systems using Li-S batteries are in early stages of development and commercialization however could potentially provide higher, safer levels of energy at significantly lower cost.In this book the history, scientific background, challenges and future perspectives of the lithium-sulfur system are presented by experts in the field. Focus is on past and recent advances of each cell compartment responsible for the performance of the Li-S battery, and includes analysis of characterization tools, new designs and computational modeling. As a comprehensive review of current state-of-play, it is ideal for undergraduates, graduate students, researchers, physicists, chemists and materials scientists interested in energy storage, material science and electrochemistry.

Coarse-Graining of Condensed Phase and Biomolecular Systems

Author : Gregory A. Voth
Publisher : CRC Press
ISBN 13 : 1420059564
Total Pages : 492 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Coarse-Graining of Condensed Phase and Biomolecular Systems by : Gregory A. Voth

Download or read book Coarse-Graining of Condensed Phase and Biomolecular Systems written by Gregory A. Voth and published by CRC Press. This book was released on 2008-09-22 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.

Dynamics of Molecular Collisions

Author : W. Miller
Publisher : Springer Science & Business Media
ISBN 13 : 1475706448
Total Pages : 391 pages
Book Rating : 4.4/5 (757 download)

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Book Synopsis Dynamics of Molecular Collisions by : W. Miller

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.

Statistical Physics of Crystal Growth

Author : Yukio Saito
Publisher : World Scientific
ISBN 13 : 9810228341
Total Pages : 191 pages
Book Rating : 4.8/5 (12 download)

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Book Synopsis Statistical Physics of Crystal Growth by : Yukio Saito

Download or read book Statistical Physics of Crystal Growth written by Yukio Saito and published by World Scientific. This book was released on 1996 with total page 191 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a systematic overview on the scientific fundamentals of crystal growth from the classical phenomenological description to the recent theoretical contributions of statistical physics such as studies on surface roughening and on the pattern formation in the diffusion-limited growth.The book emphasizes physical concepts as well as mathematical details, and is intended to serve as lecture notes for postgraduate courses.

Radiation Effects in Materials

Author : Waldemar Alfredo Monteiro
Publisher : BoD – Books on Demand
ISBN 13 : 953512417X
Total Pages : 464 pages
Book Rating : 4.5/5 (351 download)

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Book Synopsis Radiation Effects in Materials by : Waldemar Alfredo Monteiro

Download or read book Radiation Effects in Materials written by Waldemar Alfredo Monteiro and published by BoD – Books on Demand. This book was released on 2016-07-20 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of radiation effects has developed as a major field of materials science from the beginning, approximately 70 years ago. Its rapid development has been driven by two strong influences. The properties of the crystal defects and the materials containing them may then be studied. The types of radiation that can alter structural materials consist of neutrons, ions, electrons, gamma rays or other electromagnetic waves with different wavelengths. All of these forms of radiation have the capability to displace atoms/molecules from their lattice sites, which is the fundamental process that drives the changes in all materials. The effect of irradiation on materials is fixed in the initial event in which an energetic projectile strikes a target. The book is distributed in four sections: Ionic Materials; Biomaterials; Polymeric Materials and Metallic Materials.

Computational Modelling of Concrete Structures

Author : Günther Meschke
Publisher : CRC Press
ISBN 13 : 1351726757
Total Pages : 1735 pages
Book Rating : 4.3/5 (517 download)

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Book Synopsis Computational Modelling of Concrete Structures by : Günther Meschke

Download or read book Computational Modelling of Concrete Structures written by Günther Meschke and published by CRC Press. This book was released on 2018-01-31 with total page 1735 pages. Available in PDF, EPUB and Kindle. Book excerpt: The EURO-C conference series (Split 1984, Zell am See 1990, Innsbruck 1994, Badgastein 1998, St. Johann im Pongau 2003, Mayrhofen 2006, Schladming 2010, St. Anton am Arlberg 2014, and Bad Hofgastein 2018) brings together researchers and practising engineers concerned with theoretical, algorithmic and validation aspects associated with computational simulations of concrete and concrete structures. Computational Modelling of Concrete Structures reviews and discusses research advancements and the applicability and robustness of methods and models for reliable analysis of complex concrete, reinforced concrete and pre-stressed concrete structures in engineering practice. The contributions cover both computational mechanics and computational modelling aspects of the analysis and design of concrete and concrete structures: Multi-scale cement and concrete research: experiments and modelling Aging concrete: from very early ages to decades-long durability Advances in material modelling of plain concrete Analysis of reinforced concrete structures Steel-concrete interaction, fibre-reinforced concrete, and masonry Dynamic behaviour: from seismic retrofit to impact simulation Computational Modelling of Concrete Structures is of special interest to academics and researchers in computational concrete mechanics, as well as industry experts in complex nonlinear simulations of concrete structures.

Concepts of Modern Catalysis and Kinetics

Author : I. Chorkendorff
Publisher : John Wiley & Sons
ISBN 13 : 3527605649
Total Pages : 469 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Concepts of Modern Catalysis and Kinetics by : I. Chorkendorff

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

Springer Handbook of Inorganic Photochemistry

Author : Detlef Bahnemann
Publisher : Springer Nature
ISBN 13 : 3030637131
Total Pages : 1914 pages
Book Rating : 4.0/5 (36 download)

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Book Synopsis Springer Handbook of Inorganic Photochemistry by : Detlef Bahnemann

Download or read book Springer Handbook of Inorganic Photochemistry written by Detlef Bahnemann and published by Springer Nature. This book was released on 2022-06-25 with total page 1914 pages. Available in PDF, EPUB and Kindle. Book excerpt: The handbook comprehensively covers the field of inorganic photochemistry from the fundamentals to the main applications. The first section of the book describes the historical development of inorganic photochemistry, along with the fundamentals related to this multidisciplinary scientific field. The main experimental techniques employed in state-of-art studies are described in detail in the second section followed by a third section including theoretical investigations in the field. In the next three sections, the photophysical and photochemical properties of coordination compounds, supramolecular systems and inorganic semiconductors are summarized by experts on these materials. Finally, the application of photoactive inorganic compounds in key sectors of our society is highlighted. The sections cover applications in bioimaging and sensing, drug delivery and cancer therapy, solar energy conversion to electricity and fuels, organic synthesis, environmental remediation and optoelectronics among others. The chapters provide a concise overview of the main achievements in the recent years and highlight the challenges for future research. This handbook offers a unique compilation for practitioners of inorganic photochemistry in both industry and academia.

Optical Properties of Metallic Nanoparticles

Author : Andreas Trügler
Publisher : Springer
ISBN 13 : 3319250744
Total Pages : 227 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Optical Properties of Metallic Nanoparticles by : Andreas Trügler

Download or read book Optical Properties of Metallic Nanoparticles written by Andreas Trügler and published by Springer. This book was released on 2016-03-29 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces the fascinating world of plasmonics and physics at the nanoscale, with a focus on simulations and the theoretical aspects of optics and nanotechnology. A research field with numerous applications, plasmonics bridges the gap between the micrometer length scale of light and the secrets of the nanoworld. This is achieved by binding light to charge density oscillations of metallic nanostructures, so-called surface plasmons, which allow electromagnetic radiation to be focussed down to spots as small as a few nanometers. The book is a snapshot of recent and ongoing research and at the same time outlines our present understanding of the optical properties of metallic nanoparticles, ranging from the tunability of plasmonic resonances to the ultrafast dynamics of light-matter interaction. Beginning with a gentle introduction that highlights the basics of plasmonic interactions and plasmon imaging, the author then presents a suitable theoretical framework for the description of metallic nanostructures. This model based on this framework is first solved analytically for simple systems, and subsequently through numerical simulations for more general cases where, for example, surface roughness, nonlinear and nonlocal effects or metamaterials are investigated.