Useable Coarse-grained Models for Semiconducting Polymers and Thermosets
Useable Coarse-grained Models for Semiconducting Polymers and Thermosets

Author: Michael Montgomery Henry

Publisher:

Published: 2020

Total Pages: 273

ISBN-13:

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"This work aims to inform the formulation and processing of polymer mixtures through the use of models that have minimally sufficient complexity. Models with minimal complexity are easier to develop, understand, explain, and extend, all of which underpin model validation, verification, and reproducibility. We develop simplified models for two different material systems, semiconducting polymers and thermosets. With the relatively low cost of predicting morphologies enabled by these models, we investigate structure-property-processing relationships in record system sizes and combinatorial parameter spaces. The insight from these models lays the foundation for improving the efficiency of organic solar cells and air travel. The morphology of the active layer of an organic solar cell determines its efficiency, but is also the most difficult aspect to control during manufacturing. Morphology can in principle be controlled through the thermodynamic self-assembly of active layer components. We develop models of two semiconducting polymers. We find our predictions are validated by morphological and charge transport measurements from experiments and we provide guidance for optimizing conditions for self-assembly. Thermoset polymers present a unique modeling challenge because their properties are sensitive to processing kinetics that are at odds with thermodynamic modeling frameworks. The primary source of this difficulty is bridging time (1 x 10 ̄12s) and length scales (1 x10 ̄10m) of reaction dynamics with the time (1 x 102s) and length scales (1 x 10 ̄6m) of morphology evolution. We implement a coarse-grained model of toughened thermosets where each amine, epoxy, and toughener mer is treated as a single simulation element. This simplification allows us to reach the time and length scales necessary to model the epoxy amine reaction and observe curing-driven morphology evolution. We simulate curing of (100 nm)3, million-particle volumes, which allows observation of experimentally-relevant volume evolution. To practice behaviors necessary for computational research to be usable and reproduced by others, we make available all the models, initial configurations, submission scripts, analysis scripts, and simulation data associated with this work with an opensource, permissive license. We describe software development practices and design choices that make this possible and discuss opportunities for improvement in future computational materials research."--Boise State University ScholarWorks.

Clay-Polymer Nanocomposites
Clay-Polymer Nanocomposites

Author: Khouloud Jlassi

Publisher: Elsevier

Published: 2017-07-26

Total Pages: 548

ISBN-13: 0323461611

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Clay–Polymer Nanocomposites is a complete summary of the existing knowledge on this topic, from the basic concepts of synthesis and design to their applications in timely topics such as high-performance composites, environment, and energy issues. This book covers many aspects of synthesis such as in- situ polymerization within the interlamellar spacing of the clays or by reaction of pristine or pre-modified clays with reactive polymers and prepolymers. Indeed, nanocomposites can be prepared at industrial scale by melt mixing. Regardless the synthesis method, much is said in this book about the importance of theclay pre-modification step, which is demonstrated to be effective, on many occasions, in obtaining exfoliated nanocomposites. Clay–Polymer Nanocomposites reports the background to numerous characterization methods including solid state NMR, neutron scattering, diffraction and vibrational techniques as well as surface analytical methods, namely XPS, inverse gas chromatography and nitrogen adsorption to probe surface composition, wetting and textural/structural properties. Although not described in dedicated chapters, numerous X-ray diffraction patterns of clay–polymer nanocomposites and reference materials are displayed to account for the effects of intercalation and exfoliations of layered aluminosilicates. Finally, multiscale molecular simulation protocols are presenting for predicting morphologies and properties of nanostructured polymer systems with industrial relevance. As far as applications are concerned, Clay–Polymer Nanocomposites examines structural composites such as clay–epoxy and clay–biopolymers, the use of clay–polymer nanocomposites as reactive nanocomposite fillers, catalytic clay-(conductive) polymers and similar nanocomposites for the uptake of hazardous compounds or for controlled drug release, antibacterial applications, energy storage, and more. The most comprehensive coverage of the state of the art in clay–polymer nanocomposites, from synthesis and design to opportunities and applications Covers the various methods of characterization of clay–polymer nanocomposites - including spectroscopy, thermal analyses, and X-ray diffraction Includes a discussion of a range of application areas, including biomedicine, energy storage, biofouling resistance, and more

Plastics Materials and Processes
Plastics Materials and Processes

Author: Charles A. Harper

Publisher: John Wiley & Sons

Published: 2003-10-10

Total Pages: 1008

ISBN-13: 0471459208

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Plastics Materials and Processes: A Concise Encyclopedia is a resource for anyone with an interest in plastic materials and processes, from seasoned professionals to laypeople. Arranged in alphabetical order, it clearly explains all of the materials and processes as well as their major application areas and usages. Plastics Materials and Processes: A Concise Encyclopedia: Discusses and describes applications and practical uses of the materials and processes. Clear definitions and sufficient depth to satisfy the information seekers needs

Materials
Materials

Author: Michael F. Ashby

Publisher: Butterworth-Heinemann

Published: 2013-10-09

Total Pages: 899

ISBN-13: 0080994350

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Materials, Third Edition, is the essential materials engineering text and resource for students developing skills and understanding of materials properties and selection for engineering applications. This new edition retains its design-led focus and strong emphasis on visual communication while expanding its inclusion of the underlying science of materials to fully meet the needs of instructors teaching an introductory course in materials. A design-led approach motivates and engages students in the study of materials science and engineering through real-life case studies and illustrative applications. Highly visual full color graphics facilitate understanding of materials concepts and properties. For instructors, a solutions manual, lecture slides, online image bank, and materials selection charts for use in class handouts or lecture presentations are available at http://textbooks.elsevier.com. The number of worked examples has been increased by 50% while the number of standard end-of-chapter exercises in the text has been doubled. Coverage of materials and the environment has been updated with a new section on Sustainability and Sustainable Technology. The text meets the curriculum needs of a wide variety of courses in the materials and design field, including introduction to materials science and engineering, engineering materials, materials selection and processing, and materials in design. Design-led approach motivates and engages students in the study of materials science and engineering through real-life case studies and illustrative applications Highly visual full color graphics facilitate understanding of materials concepts and properties Chapters on materials selection and design are integrated with chapters on materials fundamentals, enabling students to see how specific fundamentals can be important to the design process For instructors, a solutions manual, lecture slides, online image bank and materials selection charts for use in class handouts or lecture presentations are available at http://textbooks.elsevier.com Links with the Cambridge Engineering Selector (CES EduPack), the powerful materials selection software. See www.grantadesign.com for information NEW TO THIS EDITION: Text and figures have been revised and updated throughout The number of worked examples has been increased by 50% The number of standard end-of-chapter exercises in the text has been doubled Coverage of materials and the environment has been updated with a new section on Sustainability and Sustainable Technology

Polymer Synthesis: Theory and Practice
Polymer Synthesis: Theory and Practice

Author: Dietrich Braun

Publisher: Springer Science & Business Media

Published: 2006-10-14

Total Pages: 401

ISBN-13: 3540268901

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The first English edition of this book was pubUshed in 1971 with the late Prof. Dr. Werner Kern as coauthor. In 1997, for the preparation of the third edition, Prof. Dr. Helmut Ritter joined the team of authors and in 2001 Prof. Dr. Brigitte Voit and Prof. Dr. Matthias Rehahn complemented this team. The change in authors has not altered the basic concept of this 4th edition: again we were not aimed at compiling a comprehensive collection of recipes. In stead, we attempted to reach a broader description of the general methods and techniques for the synthesis, modification, and characterization of macromo- cules, supplemented by 105 selected and detailed experiments and by sufficient theoretical treatment so that no additional textbook be needed in order to under stand the experiments. In addition to the preparative aspects we have also tried to give the reader an impression of the relation of chemical structure and mor phology of polymers to their properties, as well as of areas of their application.

Coarse-Graining of Condensed Phase and Biomolecular Systems
Coarse-Graining of Condensed Phase and Biomolecular Systems

Author: Gregory A. Voth

Publisher: CRC Press

Published: 2008-09-22

Total Pages: 492

ISBN-13: 1420059564

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Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.

Protein Simulations
Protein Simulations

Author: Valerie Daggett

Publisher: Elsevier

Published: 2003-11-26

Total Pages: 477

ISBN-13: 0080493785

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Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function. * Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Active Protective Coatings
Active Protective Coatings

Author: Anthony E. Hughes

Publisher: Springer

Published: 2016-03-01

Total Pages: 429

ISBN-13: 9401775400

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This book covers a broad range of materials science that has been brought to bear on providing solutions to the challenges of developing self-healing and protective coatings for a range of metals. The book has a strong emphasis on characterisation techniques, particularly new techniques that are beginning to be used in the coatings area. It features many contributions written by experts from various industrial sectors which examine the needs of the sectors and the state of the art. The development of self-healing and protective coatings has been an expanding field in recent years and applies a lot of new knowledge gained from other fields as well as other areas of materials science to the development of coatings. It has borrowed from fields such as the food and pharmaceutical industries who have used, polymer techniques, sol-gel science and colloidosome technology for a range encapsulation techniques. It has also borrowed from fields like hydrogen storage such as from the development of hierarchical and other materials based on organic templating as “nanocontainers” for the delivery of inhibitors. In materials science, recent developments in high throughput and other characterisation techniques, such as those available from synchrotrons, are being increasing used for novel characterisation – one only needs to look at the application of these techniques in self healing polymers to gauge wealth of new information that has been gained from these techniques. This work is largely driven by the need to replace environmental pollutants and hazardous chemicals that represent risk to humans such as chromate inhibitors which are still used in some applications.

Functional Dyes
Functional Dyes

Author: Sung-Hoon Kim

Publisher: Elsevier

Published: 2006-03-08

Total Pages: 283

ISBN-13: 0080465625

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In the last 10 years organic dyes, traditionally used for coloring textiles and other materials, have become increasingly important in the hi-tech industries of electronics and optoelectronics. They can be used in optical data storage, new solar cells and biomedical sensors.Functional Dyes discusses the synthesis of these new, high-value dyes and pigments as well as their applications and performance. The chapters are arranged so that the reader logically advances from the fundamental concepts to more practical aspects of the technology in which they are used.In providing the reader with current information on functional dye chemistry, as well as important developments within the field, Functional Dyes is a valuable information source for dye and material chemists, researchers and graduates, who want a summary of the key advances in the field over the last 10 years and an authoritative view on future developments. * Provides a broad introduction to the science technology of the functional dye application* Reviews recent advances on synthesis and characteristics of the functional dyes and their applications* Is a valuable information source for dye and material chemists and researchers

Coatings Technology Handbook
Coatings Technology Handbook

Author: Arthur A. Tracton

Publisher: CRC Press

Published: 2005-07-28

Total Pages: 930

ISBN-13: 1420027328

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Serving as an all-in-one guide to the entire field of coatings technology, this encyclopedic reference covers a diverse range of topics-including basic concepts, coating types, materials, processes, testing and applications-summarizing both the latest developments and standard coatings methods. Take advantage of the insights and experience of over