An Introduction to Molecular Dynamics Simulation of Polymer Composites

An Introduction to Molecular Dynamics Simulation of Polymer Composites PDF

Author: Sumit Sharma

Publisher: Nova Science Publishers

Published: 2020-03-03

Total Pages: 341

ISBN-13: 9781536174083

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"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"--

Molecular Dynamic Modeling and Simulation for Polymers

Molecular Dynamic Modeling and Simulation for Polymers PDF

Author: Anthony F. Harrell

Publisher:

Published: 2003-09

Total Pages: 67

ISBN-13: 9781423547624

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Polymers have been widely used in various engineering applications. For more than a quarter century, the materials have been utilized intensively for the binding materials for composites. The material properties of the binding materials called matrix materials play an important role for the composite material behaviors, As a result, the objective of this study was to understand the mechanical properties of polymers. In particular, the goal was to develop insights as to how a molecular level structure is connected to the bulk properties of materials assuming homogeneity. To this end, molecular dynamics was used to model and simulate the polymeric behaviors. Polymeric chains were modeled using the bead and spring model along with interacting potentials. The study examined the effects of different sizes, densities, and numbers of molecules per chain on the shear moduli of the polymers. Furthermore, some preliminary study was also conducted for metallic particle reinforced polymer composites.

Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites

Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites PDF

Author: Sumit Sharma

Publisher: John Wiley & Sons

Published: 2021-03-03

Total Pages: 322

ISBN-13: 1119653622

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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.

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

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

Author: Sumit Sharma

Publisher: Elsevier

Published: 2019-08-09

Total Pages: 368

ISBN-13: 0128169559

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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

Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites

Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites PDF

Author: Sumit Sharma

Publisher: John Wiley & Sons

Published: 2021-02-22

Total Pages: 320

ISBN-13: 1119653630

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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.

Monte Carlo and Molecular Dynamics Simulations in Polymer Science

Monte Carlo and Molecular Dynamics Simulations in Polymer Science PDF

Author: Kurt Binder

Publisher: Oxford University Press

Published: 1995-08-03

Total Pages: 602

ISBN-13: 0195357469

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Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls. Throughout, contributors offer practical advice on how to overcome the unique challenges posed by the large size and slow relaxation of polymer coils. Students and researchers in polymer chemistry, polymer physics, chemical engineering, and materials and computational science will all benefit from the cogent, step-by-step introductions contained in this important new book.

Dynamic Mechanical and Creep-Recovery Behavior of Polymer-Based Composites

Dynamic Mechanical and Creep-Recovery Behavior of Polymer-Based Composites PDF

Author: Akarsh Verma

Publisher: Elsevier

Published: 2024-01-19

Total Pages: 557

ISBN-13: 0443190100

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Dynamic Mechanical and Creep-Recovery Behaviour of Polymer-Based Composites: Mechanical and Mathematical Modeling covers mathematical modelling, dynamic mechanical analysis, and the ways in which various factors impact the creep-recovery behaviour of polymer composites. The effects of polymer molecular weight, plasticizers, cross-linking agents, and chemical treatment of filler material are addressed and information on thermoplastic and thermosetting polymer-based composites is also covered, including their various applications and the advantages and disadvantages of their use in different settings. The final 2 chapters of the book cover mathematical modeling of creep-recovery behavior for polymer composites and software-based simulation of creep-recovery in polymer composites, respectively. Dynamic Mechanical and Creep-Recovery Behaviour of Polymer-Based Composites: Mechanical and Mathematical Modeling covers mathematical modelling, dynamic mechanical analysis, and the ways in which various factors impact the creep-recovery behaviour of polymer composites. The effects of polymer molecular weight, plasticizers, cross-linking agents, and chemical treatment of filler material are addressed and information on thermoplastic and thermosetting polymer-based composites is also covered, including their various applications and the advantages and disadvantages of their use in different settings. The final 2 chapters of the book cover mathematical modeling of creep-recovery behavior for polymer composites and software-based simulation of creep-recovery in polymer composites, respectively. Analyzes the dynamic mechanical and creep-recovery behaviors of thermoplastic and thermosetting polymer composites in a variety of applications Features diverse mechanical/mathematical models utilized to fit data collected from creep-recovery studies Covers various factors that influence dynamic mechanical properties Discusses the advantages and disadvantages of using these materials in different settings

Composite Materials

Composite Materials PDF

Author: Sumit Sharma

Publisher: CRC Press

Published: 2021-03-28

Total Pages: 559

ISBN-13: 1000352161

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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.