Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs
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Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs
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Author : Sumit Sharma
language : en
Publisher: Elsevier
Release Date : 2019-08-09
Molecular Dynamics Simulation Of Nanocomposites Using Biovia Materials Studio Lammps And Gromacs written by Sumit Sharma and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-09 with Technology & Engineering categories.
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
Metallic Glass Based Nanocomposites
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Author : Sumit Sharma
language : en
Publisher: CRC Press
Release Date : 2019-09-23
Metallic Glass Based Nanocomposites written by Sumit Sharma and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-09-23 with Technology & Engineering categories.
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.
Theoretical And Computational Chemistry Aspects
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Author : Ponnadurai Ramasami
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-10-25
Theoretical And Computational Chemistry Aspects written by Ponnadurai Ramasami and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-25 with Science categories.
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.
Computational Drug Discovery For Emerging Viral Infections
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Author : Sinosh Skariyachan
language : en
Publisher: Frontiers Media SA
Release Date : 2023-12-05
Computational Drug Discovery For Emerging Viral Infections written by Sinosh Skariyachan and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-12-05 with Science categories.
Mechanics Of Particle And Fiber Reinforced Polymer Nanocomposites
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Author : Sumit Sharma
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-22
Mechanics Of Particle And Fiber Reinforced Polymer Nanocomposites written by Sumit Sharma and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-22 with Technology & Engineering categories.
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.
Composite Materials
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Author : Sumit Sharma
language : en
Publisher: CRC Press
Release Date : 2021-03-11
Composite Materials written by Sumit Sharma and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-11 with Technology & Engineering categories.
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.
Recent Advances In Computational Mechanics And Simulations
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Author : Sandip Kumar Saha
language : en
Publisher: Springer Nature
Release Date : 2020-11-13
Recent Advances In Computational Mechanics And Simulations written by Sandip Kumar Saha and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-13 with Technology & Engineering categories.
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.
Frontiers In Protein Structure Function And Dynamics
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Author : Dev Bukhsh Singh
language : en
Publisher: Springer Nature
Release Date : 2020-07-02
Frontiers In Protein Structure Function And Dynamics written by Dev Bukhsh Singh and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-02 with Science categories.
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.
Disorders Of Protein Synthesis
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Author : Rossen Donev
language : en
Publisher: Academic Press
Release Date : 2022-09-08
Disorders Of Protein Synthesis written by Rossen Donev and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-08 with Science categories.
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
An Introduction To Molecular Dynamics
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Author : Mark S. Kemp
language : en
Publisher: Nova Science Publishers
Release Date : 2019
An Introduction To Molecular Dynamics written by Mark S. Kemp and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Science categories.
"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"--