Molecular Dynamics Simulation And Modelling Of Polymer Nanoparticle Associations

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Molecular Dynamics Simulation and Modelling of Polymer-nanoparticle Associations

Author : Jean-Christophe Goulet
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (119 download)

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Book Synopsis Molecular Dynamics Simulation and Modelling of Polymer-nanoparticle Associations by : Jean-Christophe Goulet

Download or read book Molecular Dynamics Simulation and Modelling of Polymer-nanoparticle Associations written by Jean-Christophe Goulet and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: "Polymer-nanoparticle composites exhibit exceptional mechanical properties and are used for a wide range of applications. It is known that the macroscopic properties of these materials depend strongly on the microscopic polymer structure and conformation. However, the fundamental interactions between chains and nanoparticles (NP) are still poorly understood.In this thesis, the polymer-nanoparticle interaction, in the single-polymer-chain-nanoparticle limit is studied using molecular dynamics (MD) simulations. Textbook results for freely-jointed-chains and excluded-volume chains (namely, the scaling for the end-to-end vector and radius of gyration, the end-to-end fluctuations and the force-extension relationship) are used to assess simulation accuracy (e.g., often showing that long simulation times are required to generate equilibrium theoretical properties). Next, a polymer chain adsorbed on a spherical NP is studied. The system in a force-free state is modelled as a Gaussian, furnishing the probability distribution function of the chain end-to-end vector, and the chain tension and free energy. Chain desorption is investigated, furnishing a force-extension relationship, which is broken down into four regimes each controlled by different dynamics. A model accounting for three of the four regimes is presented. Finally, NP diffusion in polymer solutions, networks and on a periodic chain is studied; this provides insights into the relationship between polymer-nanoparticle interactions and NP diffusion"--

Theory and Modeling of Polymer Nanocomposites

Author : Valeriy V. Ginzburg
Publisher : Springer Nature
ISBN 13 : 3030604438
Total Pages : 330 pages
Book Rating : 4.0/5 (36 download)

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Book Synopsis Theory and Modeling of Polymer Nanocomposites by : Valeriy V. Ginzburg

Download or read book Theory and Modeling of Polymer Nanocomposites written by Valeriy V. Ginzburg and published by Springer Nature. This book was released on 2020-12-16 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited volume brings together the state of the art in polymer nanocomposite theory and modeling, creating a roadmap for scientists and engineers seeking to design new advanced materials. The book opens with a review of molecular and mesoscale models predicting equilibrium and non-equilibrium nanoscale structure of hybrid materials as a function of composition and, especially, filler types. Subsequent chapters cover the methods and analyses used for describing the dynamics of nanocomposites and their mechanical and physical properties. Dedicated chapters present best practices for predicting materials properties of practical interest, including thermal and electrical conductivity, optical properties, barrier properties, and flammability. Each chapter is written by leading academic and industrial scientists working in each respective sub-field. The overview of modeling methodology combined with detailed examples of property predictions for specific systems will make this book useful for academic and industrial practitioners alike.

Multiscale Simulation Methods for Nanomaterials

Author : Richard B. Ross
Publisher : John Wiley & Sons
ISBN 13 : 047019166X
Total Pages : 300 pages
Book Rating : 4.4/5 (71 download)

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Book Synopsis Multiscale Simulation Methods for Nanomaterials by : Richard B. Ross

Download or read book Multiscale Simulation Methods for Nanomaterials written by Richard B. Ross and published by John Wiley & Sons. This book was released on 2008-02-04 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Foundations of Molecular Modeling and Simulation

Author : Edward J. Maginn
Publisher : Springer Nature
ISBN 13 : 9813366397
Total Pages : 228 pages
Book Rating : 4.8/5 (133 download)

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Book Synopsis Foundations of Molecular Modeling and Simulation by : Edward J. Maginn

Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Simulation Methods for Polymers

Author : Michael Kotelyanskii
Publisher : CRC Press
ISBN 13 : 0824751310
Total Pages : 572 pages
Book Rating : 4.8/5 (247 download)

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Book Synopsis Simulation Methods for Polymers by : Michael Kotelyanskii

Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:

The Monte Carlo Method in Condensed Matter Physics

Author : Kurt Binder
Publisher : Springer Science & Business Media
ISBN 13 : 3662028557
Total Pages : 406 pages
Book Rating : 4.6/5 (62 download)

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Book Synopsis The Monte Carlo Method in Condensed Matter Physics by : Kurt Binder

Download or read book The Monte Carlo Method in Condensed Matter Physics written by Kurt Binder and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Monte Carlo method is now widely used and commonly accepted as an important and useful tool in solid state physics and related fields. It is broadly recognized that the technique of "computer simulation" is complementary to both analytical theory and experiment, and can significantly contribute to ad vancing the understanding of various scientific problems. Widespread applications of the Monte Carlo method to various fields of the statistical mechanics of condensed matter physics have already been reviewed in two previously published books, namely Monte Carlo Methods in Statistical Physics (Topics Curro Phys. , Vol. 7, 1st edn. 1979, 2ndedn. 1986) and Applications of the Monte Carlo Method in Statistical Physics (Topics Curro Phys. , Vol. 36, 1st edn. 1984, 2nd edn. 1987). Meanwhile the field has continued its rapid growth and expansion, and applications to new fields have appeared that were not treated at all in the above two books (e. g. studies of irreversible growth phenomena, cellular automata, interfaces, and quantum problems on lattices). Also, new methodic aspects have emerged, such as aspects of efficient use of vector com puters or parallel computers, more efficient analysis of simulated systems con figurations, and methods to reduce critical slowing down at i>hase transitions. Taken together with the extensive activity in certain traditional areas of research (simulation of classical and quantum fluids, of macromolecular materials, of spin glasses and quadrupolar glasses, etc.

Monte Carlo and Molecular Dynamics Simulations in Polymer Science

Author : Kurt Binder
Publisher : Oxford University Press, USA
ISBN 13 : 0195094387
Total Pages : 602 pages
Book Rating : 4.1/5 (95 download)

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Book Synopsis Monte Carlo and Molecular Dynamics Simulations in Polymer Science by : Kurt Binder

Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.

Molecular Simulation Methods for Predicting Polymer Properties

Author : Vassilios Galiatsatos
Publisher : John Wiley & Sons
ISBN 13 : 0471464813
Total Pages : 325 pages
Book Rating : 4.4/5 (714 download)

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Book Synopsis Molecular Simulation Methods for Predicting Polymer Properties by : Vassilios Galiatsatos

Download or read book Molecular Simulation Methods for Predicting Polymer Properties written by Vassilios Galiatsatos and published by John Wiley & Sons. This book was released on 2005-02-03 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Among the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation

Molecular Dynamic Modeling and Simulation for Polymers

Author : Anthony F. Harrell
Publisher :
ISBN 13 : 9781423547624
Total Pages : 67 pages
Book Rating : 4.5/5 (476 download)

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Book Synopsis Molecular Dynamic Modeling and Simulation for Polymers by : Anthony F. Harrell

Download or read book Molecular Dynamic Modeling and Simulation for Polymers written by Anthony F. Harrell and published by . This book was released on 2003-09 with total page 67 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Polymer Nanoparticles and Nanoparticle Arrays

Author : Jiwu Liu
Publisher :
ISBN 13 :
Total Pages : 254 pages
Book Rating : 4.3/5 (129 download)

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Book Synopsis Polymer Nanoparticles and Nanoparticle Arrays by : Jiwu Liu

Download or read book Polymer Nanoparticles and Nanoparticle Arrays written by Jiwu Liu and published by . This book was released on 2009 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Nanostructured Polymer Blends

Author : Oluranti Sadiku-Agboola
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128090804
Total Pages : 112 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Nanostructured Polymer Blends by : Oluranti Sadiku-Agboola

Download or read book Nanostructured Polymer Blends written by Oluranti Sadiku-Agboola and published by Elsevier Inc. Chapters. This book was released on 2013-11-28 with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a great deal of research on the subject of nanostructured materials. Structure across a range of length scales has been of particular interest. Theoretical modeling of nanostructured formation in polymer blends has gained considerable momentum due to the increased interest in nanostructures, such as nanoparticles, nanotubes, nanopores, and so on. Polymers show universal behavior on long length and time scales. Usually, the size of an ideal polymer is calculated from the freely jointed polymer chain model. The solubility and interaction parameters in nanostructured polymer blends are reviewed. Several computer simulation models for predicting mechanical, electrical, and thermal properties of semicrystalline polymer and nanostructured polymer blends are discussed. Modeling of polymer in solution and the morphological control of nanostructured blends are also reviewed. Further development of nanostructured polymer blends depends on the fundamental understanding of their hierarchical structure and behavior, which requires multiscale modeling and simulation to provide various lengths and time scales. Atomistic-based simulation such as molecular dynamics, Monte Carlo, and molecular mechanics are addressed for the multiscale modeling of nanostructured polymer blends for material design. A mathematical model based on the Cahn–Hilliard nonlinear theory of phase separation is also discussed.

Dynamics and Transport in Macromolecular Networks

Author : Li-Tang Yan
Publisher : John Wiley & Sons
ISBN 13 : 3527839550
Total Pages : 325 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Dynamics and Transport in Macromolecular Networks by : Li-Tang Yan

Download or read book Dynamics and Transport in Macromolecular Networks written by Li-Tang Yan and published by John Wiley & Sons. This book was released on 2023-12-11 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dynamics and Transport in Macromolecular Networks Comprehensive knowledge on concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for simulation and theory Dynamics and Transport in Macromolecular Networks: Theory, Modeling, and Experiments provides a unique introduction to the currently emerging, highly interdisciplinary field of those transport processes that exhibit various dynamic patterns and even anomalous behaviors of dynamics, investigating concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for the simulation of macromolecular networks and the transport behavior in them. The detailed text begins with discussions on the structural organization of various macromolecular networks, then moves on to review and consolidate the latest research advances and state-of-the-art tools and techniques for the experimental and theoretical studies of the transport in macromolecular networks. In so doing, the text extracts and emphasizes common principles and research advancement from many different disciplines while providing up-to-date coverage of this new field of research. Written by highly experienced and internationally renowned specialists in various disciplines, such as polymer, soft matter, chemistry, biophysics, and more, Dynamics and Transport in Macromolecular Networks covers sample topics such as: Modeling (visco)elasticity macromolecular and biomacromolecular networks, covering statistical and elastic models and permanent biomacromolecular networks Focus on controlled degradation in modeling reactive hydrogels, covering mesoscale modeling of reactive polymer networks and modeling crosslinking due to hydrosilylation reaction Dynamic bonds in associating polymer networks, covering segmental and chain dynamics and phase-separated aggregate dynamics Direct observation of polymer reptation in entangled solutions and junction fluctuations in crosslinked networks, covering tube width fluctuations and dynamic fluctuations of crosslinks A much-needed overview of developments and scientific findings in the transport behaviors in macromolecular networks, Dynamics and Transport in Macromolecular Networks is a highly valuable resource for chemists, physicists, and other scientists and engineers working in fields related to macromolecular network systems, both theoretically and experimentally.

American Society of Composites-28th Technical Conference

Author : Charles Bakis
Publisher : DEStech Publications, Inc
ISBN 13 : 1605951072
Total Pages : 1892 pages
Book Rating : 4.6/5 (59 download)

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Book Synopsis American Society of Composites-28th Technical Conference by : Charles Bakis

Download or read book American Society of Composites-28th Technical Conference written by Charles Bakis and published by DEStech Publications, Inc. This book was released on 2013-11-01 with total page 1892 pages. Available in PDF, EPUB and Kindle. Book excerpt: New and unpublished U.S. and international research on multifunctional, active, biobased, SHM, self-healing composites -- from nanolevel to large structures New information on modeling, design, computational engineering, manufacturing, testing Applications to aircraft, bridges, concrete, medicine, body armor, wind energy This fully searchable CD-ROM contains 135 original research papers on all phases of composite materials. The document provides cutting edge research by US, Canadian, and Japanese authorities on matrix-based and fiber composites from design to damage analysis and detection. Major divisions of the work include: Structural Health Monitoring, Multifunctional Composites, Integrated Computational Materials Engineering, Interlaminar Testing, Analysis-Shell Structures, Thermoplastic Matrices, Analysis Non-classical Laminates, Bio-Based Composites, Electrical Properties, Dynamic Behavior, Damage/Failure, Compression-Testing, Active Composites, 3D Reinforcement, Dielectric Nanocomposites, Micromechanical Analysis, Processing, CM Reinforcement for Concrete, Environmental Effects, Phase-Transforming, Molecular Modeling, Impact.

Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites

Author : Sumit Sharma
Publisher : John Wiley & Sons
ISBN 13 : 1119653622
Total Pages : 322 pages
Book Rating : 4.1/5 (196 download)

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Book Synopsis Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites by : Sumit Sharma

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 2021-03-03 with total page 322 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.

Chemical Modelling

Author : Michael Springborg
Publisher : Royal Society of Chemistry
ISBN 13 : 1788013697
Total Pages : 202 pages
Book Rating : 4.7/5 (88 download)

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Book Synopsis Chemical Modelling by : Michael Springborg

Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2019-11-28 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, boron clusters, molecular modeling of inclusion complexes, modelling of circular dichroism for DNA and proteins, and the interface effect of nanocomposites as electrode materials for Li/Na ion batteries.

Molecular Dynamics

Author : Alexander Vakhrushev
Publisher : BoD – Books on Demand
ISBN 13 : 1789235243
Total Pages : 102 pages
Book Rating : 4.7/5 (892 download)

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Book Synopsis Molecular Dynamics by : Alexander Vakhrushev

Download or read book Molecular Dynamics written by Alexander Vakhrushev and published by BoD – Books on Demand. This book was released on 2018-08-01 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is devoted to a description of the modeling of nanosystems and a detailed exposition of the application of molecular dynamics methods to problems from various fields of technology: material science, the formation of composite molecular complexes, and transport of nanosystems. The research results of the modeling of various nanosystems are presented: soft supramolecular nanostructures, nanosized beams of single-crystal Cu, metallic nanosized crystals, drug delivery systems, and systems stabilized by hydrogen bonds. The information from this book will be useful for engineers, technologists, researchers, and postgraduate students interested in the study of the whole complex of computer simulation based on the concept of molecular dynamics methods for the task of designing and producing nanomaterials with controlled properties.

Single-Chain Polymer Nanoparticles

Author : José A. Pomposo
Publisher : John Wiley & Sons
ISBN 13 : 3527806393
Total Pages : 504 pages
Book Rating : 4.5/5 (278 download)

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Book Synopsis Single-Chain Polymer Nanoparticles by : José A. Pomposo

Download or read book Single-Chain Polymer Nanoparticles written by José A. Pomposo and published by John Wiley & Sons. This book was released on 2017-08-18 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first book on this important and emerging topic presents an overview of the very latest results obtained in single-chain polymer nanoparticles obtained by folding synthetic single polymer chains, painting a complete picture from synthesis via characterization to everyday applications. The initial chapters describe the synthetics methods as well as the molecular simulation of these nanoparticles, while subsequent chapters discuss the analytical techniques that are applied to characterize them, including size and structural characterization as well as scattering techniques. The final chapters are then devoted to the practical applications in nanomedicine, sensing, catalysis and several other uses, concluding with a look at the future for such nanoparticles. Essential reading for polymer and materials scientists, materials engineers, biochemists as well as environmental chemists.