Understanding Molecular Simulation

From Algorithms to Applications

Author: Daan Frenkel,Berend Smit

Publisher: Elsevier

ISBN: 9780080519982

Category: Science

Page: 664

View: 1864


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.

Industrial Applications of Molecular Simulations

Author: Marc Meunier

Publisher: CRC Press

ISBN: 1439861021

Category: Science

Page: 421

View: 2949


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

Multiscale Approaches to Protein Modeling

Author: Andrzej Kolinski

Publisher: Springer Science & Business Media

ISBN: 9781441968890

Category: Science

Page: 355

View: 7812


The book gives a comprehensive review of the most advanced multiscale methods for protein structure prediction, computational studies of protein dynamics, folding mechanisms and macromolecular interactions. It approaches span a wide range of the levels of coarse-grained representations, various sampling techniques and variety of applications to biomedical and biophysical problems. This book is intended to be used as a reference book for those who are just beginning their adventure with biomacromolecular modeling but also as a valuable source of detailed information for those who are already experts in the field of biomacromolecular modeling and in related areas of computational biology or biophysics.

Chemical Modelling

Applications and Theory

Author: Michael Springborg

Publisher: Royal Society of Chemistry

ISBN: 1847550754

Category: Reference

Page: 352

View: 1307


Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspectives for the non-specialist to gain an understanding.

Thermodynamics, Microstructures and Plasticity

Author: Alphonse Finel,Dominique Mazière,Muriel Véron

Publisher: Kluwer Academic Pub

ISBN: 9781402013676

Category: Medical

Page: 511

View: 8145


This book is a comprehensive assessment of the various theoretical and numerical methods currently in use to investigate microstructural transformations and mechanical properties of inhomogeneous systems, from the atomic scale to the macroscopic: kinetic mean-field theories, Monte Carlo and molecular dynamics simulations, Ginzburg-Landau and phase field methods as applied to plasticity and microstructure transformation, discrete and stochastic dislocation dynamics, and cluster dynamics. Extensive surveys of major physical processes include: solidification, microstructural evolution in single and polycrystalline systems under internal and applied stress, high temperature plasticity, recrystallization, large plastic strain in multiphase systems, fatigue, fracture, diffusive transformations, and fine grained materials.

Chemical thermodynamics of materials

macroscopic and microscopic aspects

Author: Svein Stølen,Tor Grande

Publisher: Wiley

ISBN: 9780471492306

Category: Science

Page: 395

View: 5320


"Chemical Thermodynamics of Materials" is a comprehensive introduction, examining both macroscopic and microscopic aspects of the subject. Aimed at students and researchers in Materials Science, Solid State Chemistry and Physics and Mineralogy, the book applies the theory of thermodynamics to a broad range of materials; from metals, ceramics and other inorganic materials to geological materials. Focusing on materials rather than the underlying mathematical concepts of the subject, this book will be ideal for the non-specialist requiring an introduction to the energetics and stability of materials. Macroscopic thermodynamic properties are linked to the underlying miscroscopic nature of the materials and trends in important properties are discussed. The later chapters discuss the main experimental and theoretical methods for deriving thermodynamic properties of materials with emphasis placed on methodology.A unique approach covering both macroscopic and microscopic aspects of the subject.Focuses on actual materials rather than theoretical examplesCovers metals, ceramics and other inorganic materials through to geological materials.

Advances in Electrical Engineering and Computational Science

Author: Len Gelman

Publisher: Springer Science & Business Media

ISBN: 9048123119

Category: Technology & Engineering

Page: 726

View: 9053


Advances in Electrical Engineering and Computational Science contains sixty-one revised and extended research articles written by prominent researchers participating in the conference. Topics covered include Control Engineering, Network Management, Wireless Networks, Biotechnology, Signal Processing, Computational Intelligence, Computational Statistics, Internet Computing, High Performance Computing, and industrial applications. Advances in Electrical Engineering and Computational Science will offer the state of art of tremendous advances in electrical engineering and computational science and also serve as an excellent reference work for researchers and graduate students working with/on electrical engineering and computational science.