Molecular Modeling of Polymer Structures and Properties PDF Download
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Author: Bruce R. Gelin
Publisher: Hanser Gardner Publications
ISBN: 9781569901250
Category : Computers
Languages : en
Pages : 168
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Book Description
This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.
Author: Bruce R. Gelin
Publisher: Hanser Gardner Publications
ISBN: 9781569901250
Category : Computers
Languages : en
Pages : 168
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Book Description
This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.
Author: Vassilios Galiatsatos
Publisher: John Wiley & Sons
ISBN: 0471464813
Category : Science
Languages : en
Pages : 325
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Book Description
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
Author: Jean Louis Halary
Publisher: John Wiley & Sons
ISBN: 0470922885
Category : Technology & Engineering
Languages : en
Pages : 743
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Book Description
Advanced reviews for Polymer Materials "Molecular modeling of polymers ... is a subject that cannot be found in any other [book] in any appreciable detail. ... [T]he detailed chapters on specific polymer systems is a great idea." — Gregory Odegard, Michigan Technological University "The polymer community needs a text book which can connect the macroscopic mechanics with mesoscopic and molecular aspects of polymer." — Liangbin Li, University of Science and Technology of China This book takes a unique, multi-scale approach to the mechanical properties of polymers, covering both the macroscopic and molecular levels unlike any other book on the market. Based on the authors’ extensive research and writing in the field, Polymer Materials emphasizes the relationships between the chemical structure and the mechanical behavior of polymer materials, providing authoritative guidelines for assessing polymer performance under different conditions and the design of new materials. Key features of this book include: Experimental results on selected examples precede and reinforce the development of theoretical features In-depth discussions of a limited number of polymer systems instead of a brief overview of many Self-contained chapters with a summary of their key points Comprehensive problems and a solutions manual for the different parts of the book Coverage of the basics with an emphasis on polymer dynamics An indispensable resource for polymer scientists and students alike, Polymer Materials is also highly useful for material scientists, engineers, chemists, and physicists in industry and academia.
Author: Gregory C. Rutledge
Publisher: John Wiley & Sons
ISBN: 9783527298013
Category : Science
Languages : en
Pages : 134
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Book Description
Author: E. Perpète
Publisher: Elsevier
ISBN: 0080466737
Category : Technology & Engineering
Languages : en
Pages : 425
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Book Description
Modelling in polymer materials science has experienced a dramatic growth in the last two decades. Advances in modeling methodologies together with rapid growth in computational power have made it possible to address increasingly complex questions both of a fundamental and of a more applied nature.Multiscale Modelling of Polymer Properties assembles research done on modeling of polymeric materials from a hierarchical point of view, in which several methods are combined in a multilevel approach to complex polymeric materials. Contributions from academic and industrial experts are organized in two parts: the first one addresses the methodological aspects while the second one focuses on specific applications. The book aims at comprehensively assessing the current state of the field, including the strengths and shortcomings of available modelling techniques, and at identifying future needs and trends. * Several levels of approximation to the field of polymer modelling; ranging from first-principles to purely macroscopic * Contributions from both academic and industrial experts with varying fields of expertise* Assesses current state of this emerging and rapidly growing field
Author: Yiyang Li
Publisher:
ISBN:
Category : Molecules
Languages : en
Pages : 0
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Book Description
The exceptional mechanical properties of polymers with heterogeneous structure, such as the high toughness of polyethylene and the excellent blast-protection capability of polyurea, are strongly related to their morphology and nanoscale structure. Different polymer microstructures, such as semicrystalline morphology and segregated nanophases, lead to coordinated molecular motions during deformation in order to preserve compatibility between the different material phases. To study molecular relaxation in polyethylene, a coarse-grained model of polyethylene was calibrated to match the local structural variable distributions sampled from supercooled atomistic melts. The coarse-grained model accurately reproduces structural properties, e.g., the local structure of both the amorphous and crystalline phases, and thermal properties, e.g., glass transition and melt temperatures, and dynamic properties: including the vastly different relaxation time scales of the amorphous and crystalline phases. A hybrid Monte Carlo routine was developed to generate realistic semicrystalline configurations of polyethylene. The generated systems accurately predict the activation energy of the alpha relaxation process within the crystalline phase. Furthermore, the models show that connectivity to long chain segments in the amorphous phase increases the energy barrier for chain slip within crystalline phase. This prediction can guide the development of tougher semicrystalline polymers by providing a fundamental understanding of how nanoscale morphology contributes to chain mobility. In a different study, the macroscopic shock response of polyurea, a phase segregated copolymer, was analyzed using density functional theory (DFT) molecular dynamics (MD) simulations and classical MD simulations. The two models predict the shock response consistently up to shock pressures of 15 GPa, beyond which the DFT-based simulations predict a softer response. From the DFT simulations, an analysis of bond scission was performed as a first step in developing a more fundamental understanding of how shock induced material transformations effect the shock response and pressure dependent strength of polyurea subjected to extreme shocks.
Author: Nancy Iwamoto
Publisher: Springer Science & Business Media
ISBN: 1461417287
Category : Science
Languages : en
Pages : 260
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Book Description
Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.
Author: Vipin Agrawal
Publisher:
ISBN:
Category : Elastomers
Languages : en
Pages : 120
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Book Description
Improved knowledge connecting the chemistry, structure, and properties of polymers is necessary to develop advanced materials in a materials-by-design approach. Molecular dynamics (MD) simulations can provide tremendous insight into how the fine details of chemistry, molecular architecture, and microstructure affect many physical properties; however, they face well-known restrictions in their applicable temporal and spatial scales. These limitations have motivated the development of computationally-efficient, coarse-grained methods to investigate how microstructural details affect thermophysical properties. In this dissertation, I summarize my research work in structure-based coarse-graining methods to establish the link between molecular-scale structure and macroscopic properties of two different polymers. Systematically coarse-grained models were developed to study the viscoelastic stress response of polyurea, a copolymer that segregates into rigid and viscous phases, at time scales characteristic of blast and impact loading. With the application of appropriate scaling parameters, the coarse-grained models can predict viscoelastic properties with a speed up of 5-6 orders of magnitude relative to the atomistic MD models. Coarse-grained models of polyethylene were also created to investigate the thermomechanical material response under shock loading. As structure-based coarse-grained methods are generally not transferable to states different from which they were calibrated at, their applicability for modeling non-equilibrium processes such as shock and impact is highly limited. To address this problem, a new model is developed that incorporates many-body interactions and is calibrated across a range of different thermodynamic states using a least square minimization scheme. The new model is validated by comparing shock Hugoniot properties with atomistic and experimental data for polyethylene. Lastly, a high fidelity coarse-grained model of polyethylene was constructed that reproduces the joint-probability distributions of structural variables such as the distributions of bond lengths and bond angles between sequential coarse-grained sites along polymer chains. This new model accurately represents the structure of both the amorphous and crystal phases of polyethylene and enabling investigation of how polymer processing such as cold-drawing and bulk crystallization affect material structure at significantly larger time and length scales than traditional molecular simulations.
Author: A. S. Argon
Publisher: Cambridge University Press
ISBN: 0521821843
Category : Science
Languages : en
Pages : 535
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Book Description
A physical, mechanism-based presentation of the plasticity and fracture of polymers, covering industrial scale applications through to nanoscale biofluidic devices.
Author: Dietrich Braun
Publisher: Springer Science & Business Media
ISBN: 9783540416975
Category : Science
Languages : en
Pages : 356
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Book Description
This Laboratory Manual contains detailed descriptions for the synthesis and characterization of macromolecules. 110 elaborated examples (descriptions of experiments) plus sufficient theoretical explanations enable the reader to learn about the syntheses, modification, characterization and properties of polymers including recent developments. All experiments can be conducted with adequate laboratory equipment. Suitable for students in organic and polymer chemistry as well as for chemists in industry who want to acquaint themselves with the theoretical and practical aspects of macromolecular chemistry.
