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Overall, in this dissertation I demonstrate how liquid-state theory and molecular simulations with coarse-grained models can be used synergistically to understand the thermodynamic driving forces governing morphology in polymer blends and polymer nanocomposites with favorable directional interactions. This research work provides guidelines and future directions for using attractive directional interactions to tune morphology in macromolecular systems.
Thermodynamics is an indispensable tool for developing a large and growing fraction of new polymers and polymer blends. These two volumes show the researcher how thermodynamics can be used to rank polymer pairs in order of immiscibility, including the search for suitable chemical structure of compatibilizers. Because of the great current commercial interest in this most dynamic sector of the polymer industry, there is high interest in studying their physical and mechanical properties, their structures, and the processes of their formation and manufacture. These Books are dedicated to Analysis of the Thermodynamics of Polymer Blends. Thermodynamic behavior of blends determines the compatibility of the components, their morphological features, rheological behavior, and microphase structures. As a result, the most important physical and mechanical characteristics of blends can be identified. The information in these two volumes will be useful to all those involved in polymer research, development, analysis and advanced process engineering.
This text is the published version of many ofthe talks presented at two symposiums held as part of the Southeast Regional Meeting of the American Chemical Society (SERMACS) in Knoxville, TN in October, 1999. The Symposiums, entitled Solution Thermodynamics of Polymers and Computational Polymer Science and Nanotechnology, provided outlets to present and discuss problems of current interest to polymer scientists. It was, thus, decided to publish both proceedings in a single volume. The first part of this collection contains printed versions of six of the ten talks presented at the Symposium on Solution Thermodynamics of Polymers organized by Yuri B. Melnichenko and W. Alexander Van Hook. The two sessions, further described below, stimulated interesting and provocative discussions. Although not every author chose to contribute to the proceedings volume, the papers that are included faithfully represent the scope and quality of the symposium. The remaining two sections are based on the symposium on Computational Polymer Science and Nanotechnology organized by Mark D. Dadmun, Bobby G. Sumpter, and Don W. Noid. A diverse and distinguished group of polymer and materials scientists, biochemists, chemists and physicists met to discuss recent research in the broad field of computational polymer science and nanotechnology. The two-day oral session was also complemented by a number of poster presentations. The first article of this section is on the important subject of polymer blends. M. D.
Comprehensive knowledge on the preparation, characterization, and applications of polymer nanocomposites Chemical Physics of Polymer Nanocomposites examines the state of the art in preparation, processing, characterizing, and applying a wide range of polymer nanocomposites, elucidating nanofiller/polymer interactions, nanofiller dispersion, distribution, filler-filler interactions, and interface properties, with a particular focus on the rheology of this important class of materials. The dependence of the rheological properties on the preparation techniques is discussed in detail, complemented by an overview of the processing approaches using conventional and micro injection molding, extrusion, compression molding, film blowing, pultrusion, and resin transfer molding. The book covers the latest understanding and accomplishments on polymer composites and presents the huge variety of this materials class. Practice-oriented with industry relevance, it also reviews preparation, characterization, morphology, properties, applications, sustainability, and recyclability. The topics covered in Chemical Physics of Polymer Nanocomposites include: Classification of nano fillers, nano-objects, nanomaterials, and polymer nanocomposites based on chemical nature and identity, and synthesis and characterization of nanoparticles General manufacturing methods and processes, including melt and shear mixing manufacturing of polymer nanocomposites 1D nano fillers and polymer nanocomposites, including polymer nanocomposites based on graphite nanoplatelets (GNP) and amphiphilic graphene platelets Polymer nanocomposites based on nano chitin, starch, and lignin, gold nanowires, titanium dioxide, and graphene and graphene oxide Chemical Physics of Polymer Nanocomposites is an essential resource for materials scientists, polymer chemists, chemical engineers, and engineering scientists in industry.
Processing of polymer nanocomposites usually requires special attention since the resultant structure—micro- and nano-level, is directly influenced by among other factors, polymer/nano-additive chemistry and the processing strategy. This book consolidates knowledge, from fundamental to product development, on polymer nanocomposites processing with special emphasis on the processing-structure-property-performance relationships in a wide range of polymer nanocomposites. Furthermore, this book focuses on emerging processing technologies such as electrospinning, which has very exciting applications ranging from medical to filtration. Additionally, the important role played by the nanoparticles in polymer blends structures has been illustrated in the current book, with special focus on fundamental aspects and properties of nanoparticles migration and interface crossing in immiscible polymer blend nanocomposites. This book focuses heavily on the processing technologies and strategies and extensively addresses the processing-structure-property-performance relationships in a wide range of polymer nanocomposites, such as commodity polymers (chapter 1), engineering polymers (chapter 2), elastomers (chapter 3), thermosets (chapter 4), biopolymers (chapter 5), polymer blends (chapter 6), and electrospun polymer (chapter 7). The important role played by nanoparticles in polymer blends structures in particular is illustrated. The book is useful to undergraduate and postgraduate students (polymer engineering, materials science & engineering, chemical & process engineering), as well as research & development personnel, engineers, and material scientists.
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.
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.
This book details original, theoretical, and important experimental results that use non-routine methodologies often unfamiliar to most readers. It also includes papers on novel applications of more familiar experimental techniques and analyses of composite problems. The book provides comprehensive coverage on the latest developments of research in the ever-expanding area of composite materials and their applications to broad scientific fields spanning physics, chemistry, biology, materials, and more.
Polymer Blend Nanocomposites for Energy Storage Applications presents the latest developments in polymer blend-based nanocomposites for applications in energy storage, covering theoretical concepts, preparation methods, characterization techniques, properties and performance. The book begins by introducing polymer blend-based nanocomposites, preparation methods, mechanisms, requirements, theory, modeling, and simulation, with subsequent sections covering the use of specific base materials, including elastomers, thermoplastics, thermoset polymers, and biodegradable polymers. Final sections covers polymer blend nanocomposites with different fillers, both for conducting polymers and non-conducting polymers. Devices discussed include capacitors, supercapacitors, batteries, fuel cells, and solar cells. Finally, other key aspects are considered, including the conversion from laboratory to industry and recycling and lifecycle assessment of polymer blend nanocomposites used in energy devices. Focuses on nanocomposites based on polymer blends, both conducting and non-conducting Guides the reader to applications in capacitors, supercapacitors, batteries, fuel cells, solar cells, and other areas Considers modeling and simulation, translation from lab to industry, recycling, and lifecycle assessment