An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions

Author: A.P.J. Jansen
Publisher: Springer
ISBN: 364229488X
Format: PDF, Kindle
Download Now
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.

A Practical Guide to Kinetic Monte Carlo Simulations and Classical Molecular Dynamics Simulations

Author: Uwe Burghaus
Publisher: Nova Science Pub Incorporated
ISBN: 9781594545313
Format: PDF, ePub, Docs
Download Now
The guidelines of this textbook are numerous example programs, flux diagrams, schemes, and figures presenting the obtained results. Step by step, the authors explain how steady state Monte Carlo Simulation (MCS) and time resolved, so-called kinetic or dynamic Monte Carlo Simulation (KMCS), schemes, respectively, can be set up. Furthermore, examples of classical Molecular Dynamics Simulations (MDS) are included. In addressing the same type of problem by way off all these methods, the different schemes can directly be compared. For the example programs, they have chosen problems related to the adsorption of gas-phase species on surfaces (i.e. mainly lattice models related to gas-surface adsorption dynamics). Furthermore, the growth of deposits on grid surfaces has been address including fractal growth phenomena.

Fundamentals of Time Dependent Density Functional Theory

Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
ISBN: 3642235182
Format: PDF
Download Now
There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way. First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids. From the reviews of LNP 706: “This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007) “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...] In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.” Amazon.com, October 15, 2008, David Tempel (Cambridge, MA)

Adiabatic Perturbation Theory in Quantum Dynamics

Author: Stefan Teufel
Publisher: Springer Science & Business Media
ISBN: 9783540407232
Format: PDF, Docs
Download Now
Separation of scales plays a fundamental role in the understanding of the dynamical behaviour of complex systems in physics and other natural sciences. A prominent example is the Born-Oppenheimer approximation in molecular dynamics. This book focuses on a recent approach to adiabatic perturbation theory, which emphasizes the role of effective equations of motion and the separation of the adiabatic limit from the semiclassical limit. A detailed introduction gives an overview of the subject and makes the later chapters accessible also to readers less familiar with the material. Although the general mathematical theory based on pseudodifferential calculus is presented in detail, there is an emphasis on concrete and relevant examples from physics. Applications range from molecular dynamics to the dynamics of electrons in a crystal and from the quantum mechanics of partially confined systems to Dirac particles and nonrelativistic QED.

Handbook of Materials Modeling

Author: Sidney Yip
Publisher: Springer Science & Business Media
ISBN: 1402032862
Format: PDF, ePub
Download Now
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Ten Physical Applications of Spectral Zeta Functions

Author: Emilio Elizalde
Publisher: Springer
ISBN: 3642294057
Format: PDF, ePub, Mobi
Download Now
Zeta-function regularization is a powerful method in perturbation theory, and this book is a comprehensive guide for the student of this subject. Everything is explained in detail, in particular the mathematical difficulties and tricky points, and several applications are given to show how the procedure works in practice, for example in the Casimir effect, gravity and string theory, high-temperature phase transition, topological symmetry breaking, and non-commutative spacetime. The formulae, some of which are new, can be directly applied in creating physically meaningful, accurate numerical calculations. The book acts both as a basic introduction and a collection of exercises for those who want to apply this regularization procedure in practice. Thoroughly revised, updated and expanded, this new edition includes novel, explicit formulas on the general quadratic, the Chowla-Selberg series case, an interplay with the Hadamard calculus, and also features a fresh chapter on recent cosmological applications, including the calculation of the vacuum energy fluctuations at large scale in braneworld and other models.

Advanced Materials for Thermal Management of Electronic Packaging

Author: Xingcun Colin Tong Ph.D
Publisher: Springer Science & Business Media
ISBN: 9781441977595
Format: PDF, ePub, Docs
Download Now
The need for advanced thermal management materials in electronic packaging has been widely recognized as thermal challenges become barriers to the electronic industry’s ability to provide continued improvements in device and system performance. With increased performance requirements for smaller, more capable, and more efficient electronic power devices, systems ranging from active electronically scanned radar arrays to web servers all require components that can dissipate heat efficiently. This requires that the materials have high capability of dissipating heat and maintaining compatibility with the die and electronic packaging. In response to critical needs, there have been revolutionary advances in thermal management materials and technologies for active and passive cooling that promise integrable and cost-effective thermal management solutions. This book meets the need for a comprehensive approach to advanced thermal management in electronic packaging, with coverage of the fundamentals of heat transfer, component design guidelines, materials selection and assessment, air, liquid, and thermoelectric cooling, characterization techniques and methodology, processing and manufacturing technology, balance between cost and performance, and application niches. The final chapter presents a roadmap and future perspective on developments in advanced thermal management materials for electronic packaging.

Molecular Modeling of Corrosion Processes

Author: Christopher D. Taylor
Publisher: John Wiley & Sons
ISBN: 1119057604
Format: PDF, ePub, Docs
Download Now
Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future