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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 Simulation of Fluids

Molecular Simulation of Fluids Book
Author : Sadus
Publisher : Elsevier
Release : 2022
ISBN : 9780323853989
Language : En, Es, Fr & De

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Book Description :

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and implementation. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. Finally, practical parallel algorithms, and molecular simulation and object-orientation are reviewed. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids, 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids

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

Molecular Materials with Specific Interactions Modeling and Design

Molecular Materials with Specific Interactions   Modeling and Design Book
Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
Release : 2007-05-06
ISBN : 140205372X
Language : En, Es, Fr & De

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Book Description :

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

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.

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.

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 : 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.

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 : 2020-05-07
ISBN : 3527699538
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.

Computational Toxicology

Computational Toxicology Book
Author : Brad Reisfeld,Arthur N. Mayeno
Publisher : Humana Press
Release : 2016-05-01
ISBN : 9781493963263
Language : En, Es, Fr & De

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Book Description :

This resource features essential background, context, examples, useful tips, and an overview of current developments in the field. It includes cutting-edge methods and protocols as well as implementation advice from the experts.

Simulations of Ion Transport Through Gramicidin A

Simulations of Ion Transport Through Gramicidin A Book
Author : Donald Hugh John Mackay
Publisher : Unknown
Release : 1985
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

Download Simulations of Ion Transport Through Gramicidin A book written by Donald Hugh John Mackay, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Chemical Engineering Process Simulation

Chemical Engineering Process Simulation Book
Author : Nishanth G. Chemmangattuvalappil,Denny Ng Kok Sum,Rafil Elyas,Cheng-Liang Chen,I Lung Chien,Hao-Yeh Lee,Rene D Elms
Publisher : Elsevier
Release : 2017-07-13
ISBN : 0128038713
Language : En, Es, Fr & De

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Book Description :

Chemical Engineering Process Simulation is ideal for students, early career researchers, and practitioners, as it guides you through chemical processes and unit operations using the main simulation softwares that are used in the industrial sector. This book will help you predict the characteristics of a process using mathematical models and computer-aided process simulation tools, as well as model and simulate process performance before detailed process design takes place. Content coverage includes steady and dynamic simulations, the similarities and differences between process simulators, an introduction to operating units, and convergence tips and tricks. You will also learn about the use of simulation for risk studies to enhance process resilience, fault finding in abnormal situations, and for training operators to control the process in difficult situations. This experienced author team combines industry knowledge with effective teaching methods to make an accessible and clear comprehensive guide to process simulation. Ideal for students, early career researchers, and practitioners, as it guides you through chemical processes and unit operations using the main simulation softwares that are used in the industrial sector. Covers the fundamentals of process simulation, theory, and advanced applications Includes case studies of various difficulty levels to practice and apply the developed skills Features step-by-step guides to using Aspen Plus and HYSYS for process simulations available on companion site Helps readers predict the characteristics of a process using mathematical models and computer-aided process simulation tools

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,N. 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.

An Introduction to Computational Physics

An Introduction to Computational Physics Book
Author : Tao Pang
Publisher : Cambridge University Press
Release : 2006-01-19
ISBN : 9780521825696
Language : En, Es, Fr & De

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Book Description :

This advanced textbook provides an introduction to the basic methods of computational physics.

Introduction to Zeolite Molecular Sieves

Introduction to Zeolite Molecular Sieves Book
Author : Jiri Cejka,Herman van Bekkum,A. Corma,F. Schueth
Publisher : Elsevier
Release : 2007-10-02
ISBN : 008055041X
Language : En, Es, Fr & De

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Book Description :

Introduction to Zeolite Molecular Sieves, 3rd Edition presents a collection of the most important results and ideas in the field of molecular sieve chemistry and technology, the most important experimental techniques related to the research activities in molecular sieves, and identifies new areas of molecular sieve chemistry. Chapters start at a reasonably simple entry level, but also covers the present state-of-the-art in the field. Topics covered include structure, synthesis, characterization, ion exchange, adsorption, diffusion, separations, and natural zeolites. * 6 years since the last edtion this book brings together the rapid development within the field of molecular sieve chemistry and applications * Accessible to newcomers to the field, also containing valuable information for experienced researchers * 27 chapters written by renowned scientists in their field, including updates on some 2nd edition chapters

Computational Physics An Introduction To Monte Carlo Simulations Of Matrix Field Theory

Computational Physics  An Introduction To Monte Carlo Simulations Of Matrix Field Theory Book
Author : Ydri Badis
Publisher : World Scientific
Release : 2017-02-07
ISBN : 9813200235
Language : En, Es, Fr & De

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Book Description :

This book is divided into two parts. In the first part we give an elementary introduction to computational physics consisting of 21 simulations which originated from a formal course of lectures and laboratory simulations delivered since 2010 to physics students at Annaba University. The second part is much more advanced and deals with the problem of how to set up working Monte Carlo simulations of matrix field theories which involve finite dimensional matrix regularizations of noncommutative and fuzzy field theories, fuzzy spaces and matrix geometry. The study of matrix field theory in its own right has also become very important to the proper understanding of all noncommutative, fuzzy and matrix phenomena. The second part, which consists of 9 simulations, was delivered informally to doctoral students who were working on various problems in matrix field theory. Sample codes as well as sample key solutions are also provided for convenience and completeness.

Molecular Modeling of Inorganic Compounds

Molecular Modeling of Inorganic Compounds Book
Author : Peter Comba,Trevor W. Hambley,Bodo Martin
Publisher : John Wiley & Sons
Release : 2009-07-10
ISBN : 3527628134
Language : En, Es, Fr & De

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Book Description :

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.