Introduction to Practice of Molecular Simulation

Introduction to Practice of Molecular Simulation
Author: Akira Satoh
Publsiher: Elsevier
Total Pages: 330
Release: 2010-12-17
ISBN: 0123851491
Category: Science
Language: EN, FR, DE, ES & NL

Introduction to Practice of Molecular Simulation Book Excerpt:

This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio  Lammps and Gromacs
Author: Sumit Sharma
Publsiher: Elsevier
Total Pages: 365
Release: 2019-08-09
ISBN: 0128169559
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs Book Excerpt:

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Materials Behavior

Materials Behavior
Author: Mihai Ciocoiu
Publsiher: CRC Press
Total Pages: 338
Release: 2018-06-26
ISBN: 0429845340
Category: Science
Language: EN, FR, DE, ES & NL

Materials Behavior Book Excerpt:

The development of advanced materials has become extremely important in the last decade, being widely used in academic and industrial research. This book examines the potential of advanced materials as well as nanotechnology to improve fiber science from fibril to fabric mode, to create better materials and products for a variety of aspects. The book presents research advances in materials behavior using fractal analysis, mathematical modeling and simulation, and other methods. Examined are electrical, mechanical, optical, and magnetic properties; size; morphology; and chemical behavior of such materials as aerogels, polymer films, nanocomposite materials, natural composites, catalysis, and more with a view to their application in the medical, engineering, and textile fields. With chapters written by eminent scientists, the book offers valuable information for academics, researchers, and engineering professionals. Contributions range from new methods to novel applications of existing methods to help readers gain understanding of the material and/or structural behavior of new and advanced systems.

The Chemistry and Physics of Engineering Materials

The Chemistry and Physics of Engineering Materials
Author: Alexandr A. Berlin,Roman Joswik,Nikolai I. Vatin
Publsiher: CRC Press
Total Pages: 392
Release: 2018-07-17
ISBN: 0429843143
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

The Chemistry and Physics of Engineering Materials Book Excerpt:

This new volume focuses on the limitations, properties, and models in the chemistry and physics of engineering materials that have potential for applications in several disciplines of engineering and science. Contributions range from new methods to novel applications of existing methods. The collection of topics in this volume reflects the diversity of recent advances in chemistry and physics of engineering materials with a broad perspective that will be useful for scientists as well as for graduate students and engineers. This new book presents leading-edge research from around the world. Topics in the book include: • aerogels materials and technology • diffusion dynamics in nanomaterials • entropic nomograms • structural analyses of particulate-filled polymer nanocomposites mechanical properties • protection of rubbers against aging • structure-property correlation and forecast of corrosion This volume is also sold as part of a two-volume set. Volume 1 focuses on modern analytic methodologies in the chemistry and physics of engineering materials.

Computational Physics

Computational Physics
Author: Rubin H. Landau,Manuel J Páez,Cristian C. Bordeianu
Publsiher: John Wiley & Sons
Total Pages: 644
Release: 2015-07-10
ISBN: 3527684697
Category: Science
Language: EN, FR, DE, ES & NL

Computational Physics Book Excerpt:

The use of computation and simulation has become an essential part of the scientific process. Being able to transform a theory into an algorithm requires significant theoretical insight, detailed physical and mathematical understanding, and a working level of competency in programming. This upper-division text provides an unusually broad survey of the topics of modern computational physics from a multidisciplinary, computational science point of view. Its philosophy is rooted in learning by doing (assisted by many model programs), with new scientific materials as well as with the Python programming language. Python has become very popular, particularly for physics education and large scientific projects. It is probably the easiest programming language to learn for beginners, yet is also used for mainstream scientific computing, and has packages for excellent graphics and even symbolic manipulations. The text is designed for an upper-level undergraduate or beginning graduate course and provides the reader with the essential knowledge to understand computational tools and mathematical methods well enough to be successful. As part of the teaching of using computers to solve scientific problems, the reader is encouraged to work through a sample problem stated at the beginning of each chapter or unit, which involves studying the text, writing, debugging and running programs, visualizing the results, and the expressing in words what has been done and what can be concluded. Then there are exercises and problems at the end of each chapter for the reader to work on their own (with model programs given for that purpose).

Molecular Simulations

Molecular Simulations
Author: Saman Alavi
Publsiher: John Wiley & Sons
Total Pages: 344
Release: 2020-05-11
ISBN: 3527699465
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Simulations Book Excerpt:

Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.

Encyclopedia of Biocolloid and Biointerface Science 2 Volume Set

Encyclopedia of Biocolloid and Biointerface Science  2 Volume Set
Author: Hiroyuki Ohshima
Publsiher: John Wiley & Sons
Total Pages: 1188
Release: 2016-09-26
ISBN: 1118542762
Category: Science
Language: EN, FR, DE, ES & NL

Encyclopedia of Biocolloid and Biointerface Science 2 Volume Set Book Excerpt:

This encyclopedia uniquely concentrates on biocolloids and biointerfaces rather than the broader field of colloid and interface science. Biocolloids and biointerfaces are the youngest but increasingly prominent studied area of colloid and interface science, and this encyclopedia uses "soft particles" and "soft interface" as surface models in observing phenomena in biological systems. Provides a detailed description of the fundamental theories, dealing with the physicochemical and theoretical aspects of biocolloid and biointerface science Offers a detailed description of soft interfaces or surfaces Includes detailed description of applications of fundamental biocolloid and biointerface theories to nano-, bio, and environmental sciences A useful and timely resource for researchers and graduates in the field of biocolloid and biointerface science, as well as engineers in the field of nanotechnology, bioscience, and environmental science.

Molecular Docking and Molecular Dynamics

Molecular Docking and Molecular Dynamics
Author: Amalia Stefaniu
Publsiher: BoD – Books on Demand
Total Pages: 102
Release: 2019-12-18
ISBN: 1789840910
Category: Medical
Language: EN, FR, DE, ES & NL

Molecular Docking and Molecular Dynamics Book Excerpt:

This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals.

Molecular Simulation and Industrial Applications

Molecular Simulation and Industrial Applications
Author: Keith E. Gubbins,N. Quirke
Publsiher: Taylor & Francis
Total Pages: 568
Release: 1996
ISBN: 9789056990053
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Simulation and Industrial Applications Book Excerpt:

First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

Computer Modelling of Fluids Polymers and Solids

Computer Modelling of Fluids Polymers and Solids
Author: Richard Catlow,S.C. Parker,M.P. Allen
Publsiher: Springer Science & Business Media
Total Pages: 540
Release: 2012-12-06
ISBN: 9400924844
Category: Science
Language: EN, FR, DE, ES & NL

Computer Modelling of Fluids Polymers and Solids Book Excerpt:

Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.

Statistical Mechanics Theory and Molecular Simulation

Statistical Mechanics  Theory and Molecular Simulation
Author: Mark Tuckerman
Publsiher: Oxford University Press
Total Pages: 719
Release: 2010-02-11
ISBN: 0198525265
Category: Computers
Language: EN, FR, DE, ES & NL

Statistical Mechanics Theory and Molecular Simulation Book Excerpt:

By uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.

Many Electron Approaches in Physics Chemistry and Mathematics

Many Electron Approaches in Physics  Chemistry and Mathematics
Author: Volker Bach,Luigi Delle Site
Publsiher: Springer
Total Pages: 417
Release: 2014-07-01
ISBN: 3319063790
Category: Science
Language: EN, FR, DE, ES & NL

Many Electron Approaches in Physics Chemistry and Mathematics Book Excerpt:

This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.

Atomistic Computer Simulations

Atomistic Computer Simulations
Author: Veronika Brázdová,David R. Bowler
Publsiher: John Wiley & Sons
Total Pages: 361
Release: 2013-04-16
ISBN: 3527671838
Category: Science
Language: EN, FR, DE, ES & NL

Atomistic Computer Simulations Book Excerpt:

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies. The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Molecular Modeling and Theory in Chemical Engineering

Molecular Modeling and Theory in Chemical Engineering
Author: James Wei,Morton M. Denn,John H. Seinfeld,Arup Chakraborty,Jackie Ying,Nicholas Peppas,George Stephanopoulos
Publsiher: Elsevier
Total Pages: 493
Release: 2001-12-18
ISBN: 9780080488264
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Modeling and Theory in Chemical Engineering Book Excerpt:

In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.

New Algorithms for Macromolecular Simulation

New Algorithms for Macromolecular Simulation
Author: Benedict Leimkuhler,Christophe Chipot,Ron Elber,Aatto Laaksonen,Alan Mark,Tamar Schlick,Christoph Schütte,Robert Skeel
Publsiher: Springer Science & Business Media
Total Pages: 367
Release: 2006-03-22
ISBN: 3540316183
Category: Computers
Language: EN, FR, DE, ES & NL

New Algorithms for Macromolecular Simulation Book Excerpt:

Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Molecular Modeling Theory

Molecular Modeling Theory
Author: Randall T. Cygan,James D. Kubicki
Publsiher: Walter de Gruyter GmbH & Co KG
Total Pages: 543
Release: 2018-12-17
ISBN: 1501508725
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Modeling Theory Book Excerpt:

Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.

Molecular Simulation on Cement Based Materials

Molecular Simulation on Cement Based Materials
Author: Dongshuai Hou
Publsiher: Springer Nature
Total Pages: 197
Release: 2019-09-26
ISBN: 9811387117
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Simulation on Cement Based Materials Book Excerpt:

This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Molecular Dynamics Simulation

Molecular Dynamics Simulation
Author: Kun Zhou,Bo Liu
Publsiher: Academic Press
Total Pages: 374
Release: 2022-02-10
ISBN: 0128166169
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Dynamics Simulation Book Excerpt:

Molecular Dynamic Simulation: Fundamentals and Applications explains the fundamentals of MD simulation and explores recent developments in advanced modeling approaches based on the MD method. The improvements in efficiency and accuracy delivered by this new research are explained to help readers apply them to a wide range of tasks. Details of the implementation of MD simulation are illustrated by presenting the applications of MD simulation in various aspects of materials study including mechanical, thermal, mass transportation, and absorption/desorption problems. Innovative methods of using MD to explore the mechanics of nano/micromaterials, and for the characterization of crystalline, amorphous and liquid materials are also presented. The rich research experience of the authors in molecular dynamic simulation will ensure that readers are provided with both an in-depth understanding of this method and clear technical guidance. Examines applications of MD to simulation of mechanics of nano/micromaterials, and characterization of crystalline, amorphous and liquid materials Provides a thorough overview of the theory behind molecular dynamics simulation Applies Molecular dynamic simulation to a broad range of mechanical, thermal, and mass transport problems

Molecular Modeling and Simulation

Molecular Modeling and Simulation
Author: Tamar Schlick
Publsiher: Springer Science & Business Media
Total Pages: 635
Release: 2013-04-18
ISBN: 0387224645
Category: Science
Language: EN, FR, DE, ES & NL

Molecular Modeling and Simulation Book Excerpt:

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Molecular Dynamics Simulation

Molecular Dynamics Simulation
Author: J. M. Haile
Publsiher: Wiley-Interscience
Total Pages: 489
Release: 1992-06-05
ISBN: 9780471819660
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Molecular Dynamics Simulation Book Excerpt:

"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes