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Molecular Modeling Of Polymer Structures And Properties
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Book Synopsis Molecular Modeling of Polymer Structures and Properties by : Bruce R. Gelin
Download or read book Molecular Modeling of Polymer Structures and Properties written by Bruce R. Gelin and published by Hanser Gardner Publications. This book was released on 1994-01-01 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.
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
Book Synopsis Polymer Materials by : Jean Louis Halary
Download or read book Polymer Materials written by Jean Louis Halary and published by John Wiley & Sons. This book was released on 2011-04-04 with total page 743 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modeling of Polymers by : Gregory C. Rutledge
Download or read book Molecular Modeling of Polymers written by Gregory C. Rutledge and published by John Wiley & Sons. This book was released on 1998 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Multiscale Modelling of Polymer Properties by : E. Perpète
Download or read book Multiscale Modelling of Polymer Properties written by E. Perpète and published by Elsevier. This book was released on 2006-11-18 with total page 425 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Multiscale Modeling of Structure-property Relationships in Polymers with Heterogenous Structure by : Yiyang Li
Download or read book Multiscale Modeling of Structure-property Relationships in Polymers with Heterogenous Structure written by Yiyang Li and published by . This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Polymer Synthesis: Theory and Practice by : Dietrich Braun
Download or read book Polymer Synthesis: Theory and Practice written by Dietrich Braun and published by Springer Science & Business Media. This book was released on 2001 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modeling and Multiscaling Issues for Electronic Material Applications by : Nancy Iwamoto
Download or read book Molecular Modeling and Multiscaling Issues for Electronic Material Applications written by Nancy Iwamoto and published by Springer Science & Business Media. This book was released on 2012-01-18 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Predicting Structure-property Relationships in Polymers Through the Development of Thermodynamically Consistent Coarse-grained Molecular Models by : Vipin Agrawal
Download or read book Predicting Structure-property Relationships in Polymers Through the Development of Thermodynamically Consistent Coarse-grained Molecular Models written by Vipin Agrawal and published by . This book was released on 2016 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis The Physics of Deformation and Fracture of Polymers by : A. S. Argon
Download or read book The Physics of Deformation and Fracture of Polymers written by A. S. Argon and published by Cambridge University Press. This book was released on 2013-03-07 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: A physical, mechanism-based presentation of the plasticity and fracture of polymers, covering industrial scale applications through to nanoscale biofluidic devices.
Book Synopsis Group Interaction Modelling of Polymer Properties by : David Porter
Download or read book Group Interaction Modelling of Polymer Properties written by David Porter and published by CRC Press. This book was released on 1995-02-08 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: Describes a consistent set of relations between the structure of polymers and their commercially important thermal and mechanical properties for engineering applications--facilitating the development of a framework of polymer physics to explore new application areas without prior correlations. Includes methods for the easy calculation of input parameters and tabulates the most important parameters for 250 polymers.
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:
Book Synopsis Molecular Modeling of Rigid-Rod Polymers Structures Dominated by Electrostatic Interactions by :
Download or read book Molecular Modeling of Rigid-Rod Polymers Structures Dominated by Electrostatic Interactions written by and published by . This book was released on 2005 with total page 43 pages. Available in PDF, EPUB and Kindle. Book excerpt: This report results from a contract tasking Institute of Macromolecular Compounds of Russian Academy of Science as follows: PBO, a rigid rod polymer developed by the Air Force Materials Laboratory and now commercially available from Toyobo, has considerable promise for applications as separator membranes in advanced fuel cells and batteries. In such applications, the performance of the membrane is intimately related to the structure of the polymer. In PBO as well as any other polymer used to provide a pathway for ionic conduction, electrostatic interactions are likely to play a dominant role in defining that structure. PBO is a lyotropic liquid crystalline polymer which is soluble only in very strong acids, from which it is processed into fibers or films. Electrostatic interactions may play a very large role in their structure formation by virtue of the charged groups on the polymer itself and the small counter-ions which accompany them. Understanding these interactions may ultimately provide a means of tailoring the morphology which the polymer adopts. We propose to undertake a molecular modeling study of the effect of strong acids on the structure and properties of PBO in solution and bulk state by applying the molecular mechanics approach. Such studies are necessary before larger scale molecular simulations addressing the physical processes underlying of the development in the processing membranes and fibres of the fibrillar structure can be undertaken.
Book Synopsis Molecular Modeling of the Sensitivities of Energetic Materials by : Didier Mathieu
Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Book Synopsis Structure and Properties of Glassy Polymers by : Martin R. Tant
Download or read book Structure and Properties of Glassy Polymers written by Martin R. Tant and published by . This book was released on 1998 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: In twenty-nine chapters by leading authorities, Structure and Properties of Glassy Polymers provides readers with comprehensive coverage of basic and applied research on glass polymers as well as a wealth of information on current topics such as molecular modeling, characterization, polymer glasses in confined spaces, and conducting glass polymers. The characterization techniques presented include temperature-modulated differential scanning calorimetry, dielectric loss spectroscopy, photochemical hole burning, positron annihilation lifetime spectroscopy, and transient current generation.
Book Synopsis Spectroscopic Techniques for Polymer Characterization by : Yukihiro Ozaki
Download or read book Spectroscopic Techniques for Polymer Characterization written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2021-10-29 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: An insightful exploration of cutting-edge spectroscopic techniques in polymer characterization In Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications, a team of distinguished chemists delivers a comprehensive exploration of the vast potential of spectroscopic characterization techniques in polymer research. The book offers a concise outline of the principles, advantages, instrumentation, experimental techniques, and noteworthy applications of cutting-edge spectroscopy. Covering a wide range of polymers, from nylon to complex polymeric nanocomposites, the author presents recent developments in polymer science to polymer, analytical, and material chemists, assisting them in keeping track of the progress in modern spectroscopy. Spectroscopic Techniques for Polymer Characterization contains contributions from pioneers in modern spectroscopic techniques from around the world. The included materials bridge the gap between spectroscopists, polymer scientists, and engineers in academia and industry. The book also offers: A thorough introduction to the progress in spectroscopic techniques, including polymer spectroscopy and near-infrared spectroscopy Comprehensive explorations of topical polymers studied by spectroscopy, including polymer thin films, fluoropolymers, polymer solutions, conductive polymers Practical discussions of infrared imaging, near-infrared imaging, two-dimensional correlation spectroscopy, and far-ultraviolet spectroscopy In-depth examinations of spectroscopic studies of weak hydrogen bonding in polymers Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications is a must-read reference for polymer, analytical, and physical chemists, as well as materials scientists and spectroscopists seeking a one-stop resource for polymer characterization using spectroscopic analyses.
Book Synopsis Structure and Rheology of Molten Polymers by : John M. Dealy
Download or read book Structure and Rheology of Molten Polymers written by John M. Dealy and published by Carl Hanser Verlag GmbH Co KG. This book was released on 2018-02-12 with total page 614 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in polymer science have made it possible to relate quantitatively molecular structure to rheological behavior. At the same time, new methods of synthesis and characterization allow the preparation and structural verification of samples having a range of branched polymeric structures. This book unites this knowledge to enable production of polymers with prescribed processability and end-product properties. Methods of polymer synthesis and characterization are described, starting from fundamentals. The foundations of linear viscoelasticity are introduced, and then the linear behavior of entangled polymers is described in detail. This is followed by a discussion of the molecular modeling of linear behavior. Tube models for both linear and branched polymers are presented. The final two chapters deal with nonlinear rheological behavior and tube models to describe nonlinearity. In this second edition, each chapter has been significantly rewritten to account for recent advances in experimental methods and theoretical modeling. It includes new and updated material on developments in polymer synthesis and characterization, computational algorithms for linear and nonlinear rheology prediction, measurement of nonlinear viscoelasticity, entanglement detection algorithms in molecular dynamics, nonlinear constitutive equations, and instabilities. Contents: - Structure of Polymers - Polymerization Reactions and Processes - Linear Viscoelasticity - Fundamentals - Linear Viscoelasticity - Behavior of Molten Polymers - Tube Models for Linear Polymers - Fundamentals - Tube Models for Linear Polymers - Advanced Topics - Determination of Molecular Weight Distribution Using Rheology - Tube Models for Branched Polymers - Nonlinear Viscoelasticity - Tube Models for Nonlinear Viscoelasticity of Linear and Branched Polymers
