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 : 2025-04-10

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 2025-04-10 with Technology & Engineering categories.

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs, Second Edition introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites, providing detailed instructions on utilizing each. This content is accompanied by real-world examples that illustrate when each should be applied. Numerous case studies demonstrate how each software package predicts various properties of nanocomposites, encompassing metal-matrix, polymer-matrix, and ceramic-matrix based nanocomposites. Explored properties include mechanical, thermal, optical, and electrical characteristics. This is a valuable resource for students, researchers, and scientists working in the field of molecular dynamics simulation.All chapters have been fully updated to reflect the latest developments in the field, and this new edition has been enriched with additional chapters covering Al composites, machine learning, polymer coatings, and graphene-based materials and carbon nanotubes. - Provides a detailed explanation on the basic commands and modules of Materials Studio, Lammps, and Gromacs - Demonstrates how these materials predict the mechanical, thermal, electrical, and optical properties of nanocomposites - Introduces coding in LAMMPS, explaining modeling using Materials Studio and LAMMPS - Utilizes case studies to illustrate the appropriate software for solving various nanoscale modeling problems

Multi Scale Continuum Mechanics Modelling Of Fibre Reinforced Polymer Composites

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Author : Wim Van Paepegem
language : en
Publisher: Woodhead Publishing
Release Date : 2020-11-26

Multi Scale Continuum Mechanics Modelling Of Fibre Reinforced Polymer Composites written by Wim Van Paepegem and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-26 with Technology & Engineering categories.

Multi-scale modelling of composites is a very relevant topic in composites science. This is illustrated by the numerous sessions in the recent European and International Conferences on Composite Materials, but also by the fast developments in multi-scale modelling software tools, developed by large industrial players such as Siemens (Virtual Material Characterization toolkit and MultiMechanics virtual testing software), MSC/e-Xstream (Digimat software), Simulia (micromechanics plug-in in Abaqus), HyperSizer (Multi-scale design of composites), Altair (Altair Multiscale Designer) This book is intended to be an ideal reference on the latest advances in multi-scale modelling of fibre-reinforced polymer composites, that is accessible for both (young) researchers and end users of modelling software. We target three main groups: This book aims at a complete introduction and overview of the state-of-the-art in multi-scale modelling of composites in three axes: . ranging from prediction of homogenized elastic properties to nonlinear material behaviour . ranging from geometrical models for random packing of unidirectional fibres over meso-scale geometries for textile composites to orientation tensors for short fibre composites . ranging from damage modelling of unidirectionally reinforced composites over textile composites to short fibre-reinforced composites The book covers the three most important scales in multi-scale modelling of composites: (i) micro-scale, (ii) meso-scale and (iii) macro-scale. The nano-scale and related atomistic and molecular modelling approaches are deliberately excluded, since the book wants to focus on continuum mechanics and there are already a lot of dedicated books about polymer nanocomposites. A strong focus is put on physics-based damage modelling, in the sense that the chapters devote attention to modelling the different damage mechanisms (matrix cracking, fibre/matrix debonding, delamination, fibre fracture,.) in such a way that the underlying physics of the initiation and growth of these damage modes is respected. The book also gives room to not only discuss the finite element based approaches for multi-scale modelling, but also much faster methods that are popular in industrial software, such as Mean Field Homogenization methods (based on Mori-Tanaka and Eshelby solutions) and variational methods (shear lag theory and more advanced theories). Since the book targets a wide audience, the focus is put on the most common numerical approaches that are used in multi-scale modelling. Very specialized numerical methods like peridynamics modelling, Material Point Method, eXtended Finite Element Method (XFEM), isogeometric analysis, SPH (Smoothed Particle Hydrodynamics),. are excluded. Outline of the book The book is divided in three large parts, well balanced with each a similar number of chapters: Part I deals with all "ingredients" to start with multi-scale modelling, limited to elastic property prediction. This typically includes: (i) setting up your geometrical model at micro- or meso-scale (definition of Representative Volume Element (RVE) or Repeating Unit Cell (RUC)), (ii) definition of periodic boundary conditions, (iii) homogenization of the elastic properties, starting from the elastic properties of the constituents, (iv) importance of statistical representation of geometry and stochastic nature of fibre architecture. This should bring all readers at the same level of principles and terminology for multi-scale modelling. Advanced users could eventually skip this first part. Part II deals with nonlinear multi-scale modelling. We build further upon the ingredients from Part I, but now add all kinds of nonlinearities to the simulation at micro- or meso-scale (matrix cracking, delamination, fibre/matrix debonding, delamination, fibre failure, visco-elasto-plasticity-damage of the polymer matrix,.). Not only finite element based techniques are covered, but also much faster inclusion methods (Mori-Tanaka, Eshelby,.) and variational methods. Part III deals with the laminate scale or macro-scale, where all these multi-scale modelling tools are applied for macro-scale ply-based modelling and virtual testing of laminates (in static loading, but also sometimes for prediction of fatigue, post-impact strength,.). In all three parts, the main three types of fibre reinforcement are covered (unidirectionally reinforced composites, textile composites and short fibre composites). The chapters are written by leading authorities from academia, and each chapter gives a self-contained overview of a specific topic, covering the state-of-the-art and future research challenges.

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.

Repurposed Drugs Current State And Future Perspectives

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Author :
language : en
Publisher: BoD – Books on Demand
Release Date : 2025-03-19

Repurposed Drugs Current State And Future Perspectives written by and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-03-19 with Medical categories.

Despite remarkable advances in pharmaceutical sciences, traditional and de novo drug discovery and development face significant barriers to obtaining marketing approval, including long timeframes, substantial financial investment, and high failure rates. Thus, a lot of effort is being made to bring out novel approaches to deal with the debilitating challenges facing the global pharmaceutical industry. Drug repurposing (or drug repositioning) represents one of the alternative strategies for traditional drug discovery, in which the process aims to seek new uses for already approved or investigational drugs beyond their original indication. Drug repurposing has been largely preferred owing to superior benefits related to reduced drug discovery timelines and costs. To date, a number of drugs have been successfully repurposed by providing effective solutions to various diseases that are especially hard to manage, making the drug repurposing a growing trend. This book's chapters offer comprehensive topics on drug repurposing and repurposed drugs.

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 : 2021-03-09

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 2021-03-09 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.

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.

Composite Materials

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Author : Sumit Sharma
language : en
Publisher: CRC Press
Release Date : 2021-03-28

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 2021-03-28 with Science 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.

Hybrid Polymer Composite Materials

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Author : Vijay Kumar Thakur
language : en
Publisher: Woodhead Publishing
Release Date : 2017-06-03

Hybrid Polymer Composite Materials written by Vijay Kumar Thakur and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-03 with Technology & Engineering categories.

Hybrid Polymer Composite Materials: Applications provides a clear understanding of the present state of-the-art and the growing utility of hybrid polymer composite materials. It includes contributions from world renowned experts and discusses the combination of different kinds of materials procured from diverse resources. In addition, this volume from the four volume series provides deep insights on the potential of hybrid polymer composite materials for advanced applications. - Provides a clear understanding of the present state-of-the-art and the growing utility of hybrid polymer composite materials - Includes contributions from world renowned experts and discusses the combination of different kinds of materials procured from diverse resources - Discusses their synthesis, chemistry, processing, fundamental properties, and applications - Provides insights on the potential of hybrid polymer composite materials for advanced applications