Download or read book Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio Lammps and Gromacs written by Sumit Sharma and published by Elsevier. This book was released on 2019-08-09 with total page 365 pages. Available in PDF, EPUB and Kindle. 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

Download or read book Metallic Glass Based Nanocomposites written by Sumit Sharma and published by CRC Press. This book was released on 2019-09-23 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic Glass-Based Nanocomposites: Molecular Dynamics Study of Properties provides readers with an overview of the most commonly used tools for MD simulation of metallic glass composites and provides all the basic steps necessary for simulating any material on Materials Studio. After reading this book, readers will be able to model their own problems on this tool for predicting the properties of metallic glass composites. This book provides an introduction to metallic glasses with definitions and classifications, provides detailed explanations of various types of composites, reinforcements and matrices, and explores the basic mechanisms of reinforcement-MG interaction during mechanical loading. It explains various models for calculating the thermal conductivity of metallic glass composites and provides examples of molecular dynamics simulations. Aimed at students and researchers, this book caters to the needs of those working in the field of molecular dynamics (MD) simulation of metallic glass composites.

Download or read book Theoretical and Computational Chemistry Aspects written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-10-25 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) – Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.

Download or read book Mechanics of Particle and Fiber Reinforced Polymer Nanocomposites written by Sumit Sharma and published by John Wiley & Sons. This book was released on 2021-02-22 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Computational Drug Discovery for Emerging Viral Infections written by Sinosh Skariyachan and published by Frontiers Media SA. This book was released on 2023-12-05 with total page 203 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book An Introduction to Molecular Dynamics written by Mark S. Kemp and published by Nova Science Publishers. This book was released on 2019 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt: "In the opening chapter of An Introduction to Molecular Dynamics, the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy"--

Download or read book Composite Materials written by Sumit Sharma and published by CRC Press. This book was released on 2021-03-28 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: Composite materials find diverse applications in areas including aerospace, automotive, architecture, energy, marine and military. This comprehensive textbook discusses three important aspects including manufacturing, mechanics and dynamic mechanical analysis of composites. The textbook comprehensively presents fundamental concepts of composites, manufacturing techniques and advanced topics including as advances in composite materials in various fields, viscoelastic behavior of composites, toughness of composites and Nano mechanics of composites in a single volume. Topics such as polymer matrix composites, metal matrix composites, ceramic matrix composites, micromechanical behavior of a lamina, micromechanics and nanomechanics are discussed in detail. Aimed at senior undergraduate and graduate students for a course on composite materials in the fields of mechanical engineering, automobile engineering and electronics engineering, this book: Discusses mechanics and manufacturing techniques of composite materials in a single volume. Explains viscoelastic behavior of composites in a comprehensive manner. Covers fatigue, creep and effect of thermal stresses on composites. Discusses concepts including bending, buckling and vibration of laminated plates in detail. Explains dynamic mechanical analysis (DMA) of composites.

Download or read book Frontiers in Protein Structure Function and Dynamics written by Dev Bukhsh Singh and published by Springer Nature. This book was released on 2020-07-02 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses a broad range of basic and advanced topics in the field of protein structure, function, folding, flexibility, and dynamics. Starting with a basic introduction to protein purification, estimation, storage, and its effect on the protein structure, function, and dynamics, it also discusses various experimental and computational structure determination approaches; the importance of molecular interactions and water in protein stability, folding and dynamics; kinetic and thermodynamic parameters associated with protein-ligand binding; single molecule techniques and their applications in studying protein folding and aggregation; protein quality control; the role of amino acid sequence in protein aggregation; muscarinic acetylcholine receptors, antimuscarinic drugs, and their clinical significances. Further, the book explains the current understanding on the therapeutic importance of the enzyme dopamine beta hydroxylase; structural dynamics and motions in molecular motors; role of cathepsins in controlling degradation of extracellular matrix during disease states; and the important structure-function relationship of iron-binding proteins, ferritins. Overall, the book is an important guide and a comprehensive resource for understanding protein structure, function, dynamics, and interaction.

Download or read book Recent Advances in Computational Mechanics and Simulations written by Sandip Kumar Saha and published by Springer Nature. This book was released on 2020-11-13 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents selected papers from the 7th International Congress on Computational Mechanics and Simulation held at IIT Mandi, India. The papers discuss the development of mathematical models representing physical phenomena and applying modern computing methods and simulations to analyse them. The studies cover recent advances in the fields of nano mechanics and biomechanics, simulations of multiscale and multiphysics problems, developments in solid mechanics and finite element method, advancements in computational fluid dynamics and transport phenomena, and applications of computational mechanics and techniques in emerging areas. The volume will be of interest to researchers and academics from civil engineering, mechanical engineering, aerospace engineering, materials engineering/science, physics, mathematics and other disciplines.

Download or read book Disorders of Protein Synthesis written by Rossen Donev and published by Academic Press. This book was released on 2022-09-08 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Disorders of Protein Synthesis, Volume 132 in the Advances in Protein Chemistry and Structural Biology series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Advances in Protein Chemistry and Structural Biology series Includes the latest information on disorders of protein synthesis

Download or read book Maya Studio Projects written by Todd Palamar and published by John Wiley & Sons. This book was released on 2009-12-17 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: The only hands-on book devoted to mastering Maya's dynamics tools for water, wind, and fire In the world of animation, the ability to create realistic water, wind, and fire effects is key. Autodesk Maya software includes powerful dynamics tools that have been used to design breathtaking effects for movies, games, commercials, and short films. This professional guide teaches you the primary techniques you need to make the most of Maya's toolkit, so you'll soon be creating water that ripples, gusting winds and gentle breezes, and flickering fires the way Hollywood pros do. The one-of-a-kind book is completely project-based. Learn the intricacies of Maya's Dynamics tools and continue to build your skills with projects that increase in complexity. A DVD is included with additional video training. Maya is the industry-leading 3D animation and effects software; Maya dynamics tools create water and other fluids, wind, fire, fur, particles, and more Build professional skills in Maya Dynamics with this project-based guide Put your skills to work by completing a series of projects on water, wind, and fire effects A DVD included with the book provides additional video training Maya Studio Projects: Dynamics is one of a new series of books designed to teach animators and designers fresh skills through project-based instruction. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Download or read book Concepts and Experimental Protocols of Modelling and Informatics in Drug Design written by Om Silakari and published by Academic Press. This book was released on 2020-11-05 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Download or read book Techniques for Corrosion Monitoring written by and published by Elsevier. This book was released on 2008-02-01 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: Corrosion monitoring techniques play a key role in efforts to combat corrosion, which can have major economic and safety implications. This important book starts with a review of corrosion fundamentals and provides a four-part comprehensive analysis of a wide range of methods for corrosion monitoring, including practical applications and case studies. The first part of the book reviews electrochemical techniques for corrosion monitoring, such as polarization techniques, potentiometric methods, electrochemical noise and harmonic analyses, galvanic sensors, differential flow through cells and multielectrode systems. A second group of chapters analyses the physical or chemical methods of corrosion monitoring. These include gravimetric, radioactive tracer, hydrogen permeation, electrical resistance and rotating cage techniques. Part II also includes a chapter on the innovative nondestructive evaluation technologies that can be used to monitor corrosion. Part III examines corrosion monitoring in special environments such as microbial systems, concrete and soil, and remote monitoring and model predictions. A final group of chapters includes various case studies covering ways in which corrosion monitoring can be applied to engine exhaust systems, cooling water systems, pipelines, equipment in chemical plants, and other real world systems. With its distinguished editor and international team of contributors, Techniques for corrosion monitoring is a valuable reference guide for engineers and scientific and technical personnel who deal with corrosion in such areas as automotive engineering, power generation, water suppliers and the petrochemical industry. Provides a comprehensive analysis of the range of techniques for corrosion monitoring Specific case studies are included to highlight the main issues A valuable reference guide for engineers, scientific and technical personnel who deal with corrosion

Download or read book Drug Delivery Systems written by Stroeve Pieter and published by World Scientific. This book was released on 2017-11-27 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the alarming increase in cancer diagnoses and genetic illnesses, traditional drug agents and their delivery media need to be re-evaluated to address a quickly evolving field. With newer smart materials for the controlled release of macromolecules, peptides, genetic material, etc. further complications arise, such as material performance, synthesis, functionalization and targeting, biological identity, and biocompatibility. The book provides a comprehensive overview of the recent developments on "smart" targeting and drug delivery systems with a variety of carriers like nanoparticles, membranes, and hydrogels. It contains detailed descriptions on the recent trends in this field in the ongoing battle with catastrophic diseases like cancer. This field of research has been in its infancy and continues to face growth, and with it, further challenges and difficulties along the way toward maturity, which are accurately introduced in this book. Contents: Drug Delivery Systems: Possibilities and Challenges (Ryan Spitler, Saeid Zanganeh, Tahereh Jafari, Nasser Khakpash, Mohsen Erfanzadeh, Jim Q Ho, and Nastaran Sakhaie)Nanoparticles in Circulation: Blood Stability (Saeid Zanganeh, Tahereh Jafari, Nasser Khakpash, Mohsen Erfanzadeh, and Jim Q Ho)How do Nanoparticles (NPs) Pass Barriers? (Saeid Zanganeh, Ryan Spitler, Najme Javdani, and Jim Q Ho)Gated Porous Materials for Biomedical Application (Félix Sancenón, Erick Yu, Elena Aznar, M Dolores Marcos, and Ramón Martínez-Máñez)Controlled Release from Iron Oxide Nanoparticles (Masoud Rahman)The Reverse of Controlled Release: Controlled Sequestration of Species and Biotoxins into Nanoparticles (NPs) (Jenifer Gómez-Pastora, Eugenio Bringas, María Lázaro-Díez, José Ramos-Vivas, and Inmaculada Ortiz)Membranes for Controlled Release (Vida Araban, Neda Aslankoohi, and Mohammad Raoufi)Controlled Released from Hydrogel (Hossein Riahinezhad, Vida Araban, and Mohammad Raoufi)Nano Delivery Systems (Sophie Laurent, Afsaneh Lahooti, Saeed Shanehsazzadeh, and Robert N Muller)Legal Framework for Protection of Pharmaceutical Trade Marks in Europe and USA (Mohammad Hossein Erfanmanesh, and Shirin Sharifzadeh)Future Perspective on the Smart Delivery of Biomolecules (Erick Yu, Félix Sancenón, Elena Aznar, Ramón Martínez-Máñez, María Dolores Marcos, Mohammad J Hajipour, Morteza Mahmoudi, and Pieter Stroeve) Readership: Nanotechnologists; biomedical engineers; chemical engineers; materials scientists; biotechnology researchers; chemists; biological scientists; cell physiologists; medical scientists; gene therapists. Keywords: Drug Delivery Systems;Nanoparticles;Biomaterials;TargetingReview: Key Features: Comprehensive overview on "smart" targeting and drug delivery systemsUnderstanding of the biological identity of nanoparticles for drug delivery applicationsDetailed information on the legal framework for protection of pharmaceutical trade mark in Europe and the United States

Download or read book Electromagnetic Diffraction Modeling and Simulation with MATLAB written by Gökhan Apaydin and published by Artech House. This book was released on 2021-02-28 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: This exciting new resource presents a comprehensive introduction to the fundamentals of diffraction of two-dimensional canonical structures, including wedge, strip, and triangular cylinder with different boundary conditions. Maxwell equations are discussed, along with wave equation and scattered, diffracted and fringe fields. Geometric optics, as well as the geometric theory of diffraction are explained. With MATLAB scripts included for several well-known electromagnetic diffraction problems, this book discusses diffraction fundamentals of two-dimensional structures with different boundary conditions and analytical numerical methods that are used to show diffraction. The book introduces fundamental concepts of electromagnetic problems, identities, and definitions for diffraction modeling. Basic coordinate systems, boundary conditions, wave equation, and Green’s function problem are given. The scattered fields, diffracted fields, and fringe fields, radar cross section for diffraction modeling are presented. Behaviors of electromagnetic waves around the two-dimensional canonical wedge and canonical strip are also explored. Diffraction of trilateral cylinders and wedges with rounded edges is investigated as well as double tip diffraction using Finite Difference Time Domain and Method of Moments. A MATLAB based virtual tool, developed with graphical user interface (GUI), for the visualization of both fringe currents and fringe waves is included, using numerical FDTD and MoM algorithm and High-Frequency Asymptotics approaches.

Download or read book An Introduction to Molecular Dynamics Simulation of Polymer Composites written by Sumit Sharma and published by Nova Science Publishers. This book was released on 2020-03-03 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. In this book, Materials Studio software developed by Accelrys, a software company headquartered in the United States, has been used for performing the simulations and analysis. The source codes written in the book can be used by any one for modeling. The book starts with an introduction to molecular dynamics. Then various molecular dynamics methods will be discussed in detail. As the book progresses, various case studies related to modeling of composites at nano level will be discussed. The properties predicted are mechanical, thermal, optical and electrical. The concept of perl scripting has also been discussed in detail. Lastly the applications of molecular dynamics in various fields of engineering and technology will be discussed. The nanocomposite materials discussed in this book include polymer-matrix composites. The reinforcements used are carbon nanotubes, graphene, nanoparticles and nanofibers"--

Download or read book Extending and Modifying LAMMPS Writing Your Own Source Code written by Dr. Shafat Mubin and published by Packt Publishing Ltd. This book was released on 2021-02-19 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understand the LAMMPS source code and modify it to meet your research needs, and run simulations for bespoke applications involving forces, thermostats, pair potentials and more with ease Key FeaturesUnderstand the structure of the LAMMPS source codeImplement custom features in the LAMMPS source code to meet your research needsRun example simulations involving forces, thermostats, and pair potentials based on implemented featuresBook Description LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use, more often than not you'll need to customize it to meet your specific simulation requirements. Extending and Modifying LAMMPS bridges this learning gap and helps you achieve this by writing custom code to add new features to LAMMPS source code. Written by ardent supporters of LAMMPS, this practical guide will enable you to extend the capabilities of LAMMPS with the help of step-by-step explanations of essential concepts, practical examples, and self-assessment questions. This LAMMPS book provides a hands-on approach to implementing associated methodologies that will get you up and running and productive in no time. You'll begin with a short introduction to the internal mechanisms of LAMMPS, and gradually transition to an overview of the source code along with a tutorial on modifying it. As you advance, you'll understand the structure, syntax, and organization of LAMMPS source code, and be able to write your own source code extensions to LAMMPS that implement features beyond the ones available in standard downloadable versions. By the end of this book, you'll have learned how to add your own extensions and modifications to the LAMMPS source code that can implement features that suit your simulation requirements. What you will learnIdentify how LAMMPS input script commands are parsed within the source codeUnderstand the architecture of the source codeRelate source code elements to simulated quantitiesLearn how stored quantities are accessed within the source codeExplore the mechanisms controlling pair styles, computes, and fixesModify the source code to implement custom features in LAMMPSWho this book is for This book is for students, faculty members, and researchers who are currently using LAMMPS or considering switching to LAMMPS, have a basic knowledge of how to use LAMMPS, and are looking to extend LAMMPS source code for research purposes. This book is not a tutorial on using LAMMPS or writing LAMMPS scripts, and it is assumed that the reader is comfortable with the basic LAMMPS syntax. The book is geared toward users with little to no experience in source code editing. Familiarity with C++ programming is helpful but not necessary.