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Introduction To Practice Of Molecular Simulation

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Introduction to Practice of Molecular Simulation

Introduction to Practice of Molecular Simulation Book
Author : Akira Satoh
Publisher : Elsevier
Release : 2010-12-17
ISBN : 0123851491
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Sumit Sharma
Publisher : Elsevier
Release : 2019-08-09
ISBN : 0128169559
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Mihai Ciocoiu
Publisher : CRC Press
Release : 2018-06-26
ISBN : 0429845340
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Alexandr A. Berlin,Roman Joswik,Nikolai I. Vatin
Publisher : CRC Press
Release : 2018-07-17
ISBN : 0429843143
Language : En, Es, Fr & De

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Book Description :

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.

Advanced Computational Methods for Knowledge Engineering

Advanced Computational Methods for Knowledge Engineering Book
Author : Ngoc Thanh Nguyen,Tien van Do,Hoai An Thi
Publisher : Springer
Release : 2013-03-22
ISBN : 3319002937
Language : En, Es, Fr & De

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Book Description :

The book consists of 29 extended chapters which have been selected and invited from the submissions to the 1st International Conference on Computer Science, Applied Mathematics and Applications (ICCSAMA 2013) held on 9-10 May, 2013 in Warsaw, Poland. The book is organized into five parts, which are: Advanced Optimization Methods and Their Applications, Queuing Theory and Applications, Computational Methods for Knowledge Engineering, Knowledge Engineering with Cloud and Grid Computing, and Logic Based Methods for Decision Making and Data Mining, respectively. All chapters in the book discuss theoretical and practical issues connected with computational methods and optimization methods for knowledge engineering.

Mechanics of Particle and Fiber Reinforced Polymer Nanocomposites

Mechanics of Particle  and Fiber Reinforced Polymer Nanocomposites Book
Author : Sumit Sharma
Publisher : John Wiley & Sons
Release : 2021-03-03
ISBN : 1119653622
Language : En, Es, Fr & De

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Book Description :

Learn to model your own problems for predicting the properties of polymer-based composites Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites: Nanoscale to Continuum Simulations provides readers with a thorough and up-to-date overview of nano, micro, and continuum approaches for the multiscale modeling of polymer-based composites. Covering nanocomposite development, theoretical models, and common simulation methods, the text includes a variety of case studies and scripting tutorials that enable readers to apply and further develop the supplied simulations. The book describes the foundations of molecular dynamics and continuum mechanics methods, guides readers through the basic steps required for multiscale modeling of any material, and correlates the results between the experimental and theoretical work performed. Focused primarily on nanocomposites, the methods covered in the book are applicable to various other materials such as carbon nanotubes, polymers, metals, and ceramics. Throughout the book, readers are introduced to key topics of relevance to nanocomposite materials and structures—supported by journal articles that discuss recent developments in modeling techniques and in the prediction of mechanical and thermal properties. This timely, highly practical resource: Explains the molecular dynamics (MD) simulation procedure for nanofiber and nanoparticle reinforced polymer composites Compares results of experimental and theoretical results from mechanical models at different length scales Covers different types of fibers and matrix materials that constitute composite materials, including glass, boron, carbon, and Kevlar Reviews models that predict the stiffness of short-fiber composites, including the self-consistent model for finite-length fibers, bounding models, and the Halpin-Tsai equation Describes various molecular modeling methods such as Monte Carlo, Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann methods Highlights the potential of nanocomposites for defense and space applications Perfect for materials scientists, materials engineers, polymer scientists, and mechanical engineers, Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites is also a must-have reference for computer simulation scientists seeking to improve their understanding of reinforced polymer nanocomposites.

Modeling of Magnetic Particle Suspensions for Simulations

Modeling of Magnetic Particle Suspensions for Simulations Book
Author : Akira Satoh
Publisher : CRC Press
Release : 2017-02-03
ISBN : 1351679007
Language : En, Es, Fr & De

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Book Description :

The main objective of the book is to highlight the modeling of magnetic particles with different shapes and magnetic properties, to provide graduate students and young researchers information on the theoretical aspects and actual techniques for the treatment of magnetic particles in particle-based simulations. In simulation, we focus on the Monte Carlo, molecular dynamics, Brownian dynamics, lattice Boltzmann and stochastic rotation dynamics (multi-particle collision dynamics) methods. The latter two simulation methods can simulate both the particle motion and the ambient flow field simultaneously. In general, specialized knowledge can only be obtained in an effective manner under the supervision of an expert. The present book is written to play such a role for readers who wish to develop the skill of modeling magnetic particles and develop a computer simulation program using their own ability. This book is therefore a self-learning book for graduate students and young researchers. Armed with this knowledge, readers are expected to be able to sufficiently enhance their skill for tackling any challenging problems they may encounter in future.

Computational Physics

Computational Physics Book
Author : Rubin H. Landau,Manuel J Páez,Cristian C. Bordeianu
Publisher : John Wiley & Sons
Release : 2015-07-10
ISBN : 3527684697
Language : En, Es, Fr & De

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Book Description :

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).

Computational Continuum Mechanics of Nanoscopic Structures

Computational Continuum Mechanics of Nanoscopic Structures Book
Author : Esmaeal Ghavanloo,Hashem Rafii-Tabar,Seyed Ahmad Fazelzadeh
Publisher : Springer
Release : 2019-02-19
ISBN : 3030116506
Language : En, Es, Fr & De

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Book Description :

This book offers a comprehensive treatment of nonlocal elasticity theory as applied to the prediction of the mechanical characteristics of various types of biological and non-biological nanoscopic structures with different morphologies and functional behaviour. It combines fundamental notions and advanced concepts, covering both the theory of nonlocal elasticity and the mechanics of nanoscopic structures and systems. By reporting on recent findings and discussing future challenges, the book seeks to foster the application of nonlocal elasticity based approaches to the emerging fields of nanoscience and nanotechnology. It is a self-contained guide, and covers all relevant background information, the requisite mathematical and computational techniques, theoretical assumptions, physical methods and possible limitations of the nonlocal approach, including some practical applications. Mainly written for researchers in the fields of physics, biophysics, mechanics, and nanoscience, as well as computational engineers, the book can also be used as a reference guide for senior undergraduate and graduate students, as well as practicing engineers working in a range of areas, such as computational condensed matter physics, computational materials science, computational nanoscience and nanotechnology, and nanomechanics.

Computational Problems for Physics

Computational Problems for Physics Book
Author : Rubin H. Landau,Manuel José Páez
Publisher : CRC Press
Release : 2018-05-30
ISBN : 1351784021
Language : En, Es, Fr & De

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Book Description :

Our future scientists and professionals must be conversant in computational techniques. In order to facilitate integration of computer methods into existing physics courses, this textbook offers a large number of worked examples and problems with fully guided solutions in Python as well as other languages (Mathematica, Java, C, Fortran, and Maple). It’s also intended as a self-study guide for learning how to use computer methods in physics. The authors include an introductory chapter on numerical tools and indication of computational and physics difficulty level for each problem. Readers also benefit from the following features: • Detailed explanations and solutions in various coding languages. • Problems are ranked based on computational and physics difficulty. • Basics of numerical methods covered in an introductory chapter. • Programming guidance via flowcharts and pseudocode. Rubin Landau is a Distinguished Professor Emeritus in the Department of Physics at Oregon State University in Corvallis and a Fellow of the American Physical Society (Division of Computational Physics). Manuel Jose Paez-Mejia is a Professor of Physics at Universidad de Antioquia in Medellín, Colombia.

Introduction to Zeolite Science and Practice

Introduction to Zeolite Science and Practice Book
Author : E.M. Flanigen,J.C. Jansen,Herman van Bekkum
Publisher : Elsevier
Release : 1991-02-05
ISBN : 9780080887111
Language : En, Es, Fr & De

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Book Description :

Zeolites and related molecular sieves have quickly become important pathways to new opportunities in the fields of oil processing and petrochemical synthesis. The signs of intense activity in both industry and academia are evident: burgeoning papers and patent applications; increasing numbers of industrial zeolite-based processes and their rapid expansion into organic chemicals manufacturing; recent progress in zeolite accessibility range, matrix behaviour, lattice components and satellite structures; and the recognition that zeolites, which are stable and can be regenerated, may be incorporated into new, environmentally friendly processes. This volume offers a thorough, up-to-date introduction to zeolites and such related materials as crystalline aluminium phosphates and clays. Its 16 chapters, each written by specialists, provide detailed treatments of zeolite theory (including a review of major developments), zeolite laboratory and research practice, and zeolite industry applications. Students and individuals entering the field will find Introduction to Zeolite Science and Practice a thorough guidebook. Experienced researchers will appreciate its in-depth coverage of the zeolite spectrum, including the latest views on zeolite structure, characterization and applications.

Molecular Simulations

Molecular Simulations Book
Author : Saman Alavi
Publisher : John Wiley & Sons
Release : 2020-05-11
ISBN : 3527699465
Language : En, Es, Fr & De

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Book Description :

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.

Introduction to Zeolite Science and Practice

Introduction to Zeolite Science and Practice Book
Author : P.A. Jacobs,E.M. Flanigen,J.C. Jansen,Herman van Bekkum
Publisher : Elsevier
Release : 2001-06-26
ISBN : 0080534791
Language : En, Es, Fr & De

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Book Description :

In view of the substantial progress made in the last decade in the fields of zeolites and related materials it was decided to go for an extended 2nd Edition of "Introduction to Zeolite Science and Practice". Unfortunately - as often is the case - this process took more time than expected by the Editors. In the mean time some new texts on zeolites were issued. Nevertheless, the combination of data, discussion and dedication provided by the present book is a unique coverage of the field, in the opinion of the Editors. In the present Edition the number of chapters rose from 16-22. The contributions can be divided into three categories: updated chapters by the original authors, updated chapters by an expanded or new team of authors and completely new chapters. This 2nd Edition also contains new chapters on "Zeolite-based supramolecular assemblies" (by Dirk De Vos and Pierre Jacobs, experts in this area) and on "The use of bulky probe molecules" (by Paul Kunkeler, Roger Downing and one of the Editors). Finally, the super large pore zeolites and the fast growing area of ordered mesoporous materials are dealt with by Eelco Vogt, Charlie Kresge and and Jim Vartuli. The latter two authors belong to the discoverers of the M41S family of mesoporous materials.

Encyclopedia of Biocolloid and Biointerface Science 2 Volume Set

Encyclopedia of Biocolloid and Biointerface Science  2 Volume Set Book
Author : Hiroyuki Ohshima
Publisher : John Wiley & Sons
Release : 2016-09-26
ISBN : 1118542762
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Amalia Stefaniu
Publisher : BoD – Books on Demand
Release : 2019-12-18
ISBN : 1789840910
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Keith E. Gubbins,Nick Quirke
Publisher : Taylor & Francis
Release : 1996
ISBN : 9789056990053
Language : En, Es, Fr & De

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Book Description :

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

International Assessment of Research and Development in Simulation based Engineering and Science

International Assessment of Research and Development in Simulation based Engineering and Science Book
Author : Sharon C. Glotzer
Publisher : World Scientific
Release : 2011
ISBN : 1848166974
Language : En, Es, Fr & De

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Book Description :

Simulation-Based Engineering and Science (SBE&S) cuts across disciplines, showing tremendous promise in areas from storm prediction and climate modeling to understanding the brain and the behavior of numerous other complex systems.In this groundbreaking volume, nine distinguished leaders assess the latest research trends, as a result of 52 site visits in Europe and Asia and hundreds of hours of expert interviews, and discuss the implications of their findings for the US government.The authors conclude that while the US remains the quantitative leader in SBE&S research and development, it is very much in danger of losing that edge to Europe and Asia.Commissioned by the National Science Foundation, this multifaceted study will capture the attention of Fortune 500 companies and policymakers.Distinguished contributors: Sharon C Goltzer, University of Michigan, Ann Arbor, USA Sangtae Kim, Morgridge Institute for Research, USA Peter T Cummings, Vanderbilt University, USA and Oak Ridge National Laboratory, USA Abhijit Deshmukh, Texas A&M University, USA Martin Head-Gordon, University of California, Berkeley, USA George Em Karniadakis, Brown University, USA Linda Petzold, University of California, Santa Barbara, USA Celeste Sagui, North Carolina State University, USA Masanobu Shinozuka, University of California, Irvine, USA

Statistical Mechanics Theory and Molecular Simulation

Statistical Mechanics  Theory and Molecular Simulation Book
Author : Mark Tuckerman
Publisher : Oxford University Press
Release : 2010-02-11
ISBN : 0198525265
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Volker Bach,Luigi Delle Site
Publisher : Springer
Release : 2014-07-01
ISBN : 3319063790
Language : En, Es, Fr & De

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Book Description :

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 Book
Author : Veronika Brázdová,David R. Bowler
Publisher : John Wiley & Sons
Release : 2013-04-16
ISBN : 3527671838
Language : En, Es, Fr & De

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Book Description :

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/.