Download and read online Understanding Molecular Simulation in PDF and EPUB Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Download and read online Industrial Applications of Molecular Simulations in PDF and EPUB The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing. Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina. Features Demonstrates how modeling can solve everyday problems for scientists in industry Provides a broad overview of theoretical approaches Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics Emphasizes the relationship between theory and experiments
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Download and read online Charge Dynamics in Organic Semiconductors in PDF and EPUB In the field of organic semiconductors researchers and manufacturers are faced with a wide range of potential molecules. This work presents concepts for simulation-based predictions of material characteristics starting from chemical stuctures. The focus lies on charge transport – be it in microscopic models of amorphous morphologies, lattice models or large-scale device models. An extensive introductory review, which also includes experimental techniques, makes this work interesting for a broad readership. Contents: Organic Semiconductor Devices Experimental Techniques Charge Dynamics at Dierent Scales Computational Methods Energetics and Dispersive Transport Correlated Energetic Landscapes Microscopic, Stochastic and Device Simulations Parametrization of Lattice Models Drift–Diusion with Microscopic Link
Download and read online Handbook of Peridynamic Modeling in PDF and EPUB . This handbook covers the peridynamic modeling of failure and damage. Peridynamics is a reformulation of continuum mechanics based on integration of interactions rather than spatial differentiation of displacements. The book extends the classical theory of continuum mechanics to allow unguided modeling of crack propagation/fracture in brittle, quasi-brittle, and ductile materials; autonomous transition from continuous damage/fragmentation to fracture; modeling of long-range forces within a continuous body; and multiscale coupling in a consistent mathematical framework. Features Presents contributions from top researchers working in the field Offers a clear and quick introduction to peridynamics and shows advanced applications Provides motivations for nonlocal modeling and eliminates common misconceptions Discusses the mathematics and software implementation of peridynamics Covers peridynamic models of fracture, damage, and fragmentation Describes practical multiscale and multiphysics models of nonlocality
Download and read online Dynamical Systems Number Theory and Applications in PDF and EPUB "This volume consists of a selection of research-type articles on dynamical systems, evolution equations, analytic number theory and closely related topics. A strong emphasis is on a fair balance between theoretical and more applied work, thus spanning the chasm between abstract insight and actual application. Several of the articles are expected to be in the intersection of dynamical systems theory and number theory. One article will likely relate the topics presented to the academic achievements and interests of Prof. Leutbecher and shed light on common threads among all the contributions."--
Download and read online Mathematical Tools for Physicists in PDF and EPUB The new edition is significantly updated and expanded. This unique collection of review articles, ranging from fundamental concepts up to latest applications, contains individual contributions written by renowned experts in the relevant fields. Much attention is paid to ensuring fast access to the information, with each carefully reviewed article featuring cross-referencing, references to the most relevant publications in the field, and suggestions for further reading, both introductory as well as more specialized. While the chapters on group theory, integral transforms, Monte Carlo methods, numerical analysis, perturbation theory, and special functions are thoroughly rewritten, completely new content includes sections on commutative algebra, computational algebraic topology, differential geometry, dynamical systems, functional analysis, graph and network theory, PDEs of mathematical physics, probability theory, stochastic differential equations, and variational methods.
Download and read online Perfectly Matched Multiscale Simulations in PDF and EPUB In this dissertation, the Perfectly Matched Multiscale Simulations (PMMS), a method of discrete-to-continuum multiscale scale computation is studied, revised and extended. In particular, the role of the Perfectly Matched Layer (PML) in PMMS is carefully studied. We show that instead of following the PML theory of continuum, the PML equations of motion in PMMS can be derived by stretching the inter-atomic equilibrium distance. As a result, the displacement solution in the PML region has the desired spatial damping property. It is also shown that the dispersion relationship in the PML region is different from the one in the original lattice. And a reflection coefficient is computed. We also incorporate the local Quasicontinuum (QC) theory with the cohesive Finite Element (FE) method to form a cohesive QC scheme which can deal with arbitrary discontinuities. This idea is built into the PMMS method to simulate a moving screw dislocation. The second part of the dissertation is to extend PMMS to finite temperature. A multiscale thermodynamics is proposed based on the idea of distributed coarse scale thermostats. Each coarse scale node is viewed as a thermostat and has part of atoms associated with it. The atomic motion at the fine scale level is governed by the Nose-Hoover dynamics. At the coarse scale, the expression of a coarse-grained Helmholtz free energy is derived and coupled thermo-mechanical equations are formulated based on it. With the proposed framework, the finite-temperature PMMS method is capable of simulating problems with drastic temperature change. Several numerical examples are computed to validate the method.
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Download and read online Modeling and simulation of new materials in PDF and EPUB This volume originated at the 10th Granada Seminar (a series of small topical conferences whose pedagogical effort is especially aimed at young researchers), held at the University of Granada, Spain, September 15-19, 2008, and contains the main lectures and a selection of contributed papers in that conference. This is the tenth of a series of Granada Lectures previously published by: World Scientific (Singapore 1993), Springer Verlag (Berlin 1995 and 1997) Lecture Notes in Physics volumes 448 and 493, Elsevier (Amsterdam 1999) Computer Physics Communications vols. 121 and 122, and the American Institute of Physics Conference Proceedings Series, volumes 574, 661, 779 and 887. These books and the successive editions of the Seminar since 1990 are described in detail at http://ergodic.ugr.es/cp/. An effort has been made by authors and editors to offer pedagogical notes in the present book. In particular, each topic is comprehensively described and, eventually, some practical exercises are proposed. We try to mold the Granada Lectures into a series of books that help introduce the beginner to novel advances in statistical physics and to the creative use of computers in scientific research, as well as to serve as a work of reference for teachers, students and researchers.
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