Download or read book Determination Via Computational Modeling of the Structure properties Relationships in Intercalated Polymer written by Eunkyung Cho and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In bulk-heterojunction solar cells, device performance is influenced by both the intrinsic properties of the individual components - typically conjugated polymers and fullerene derivatives - and how they assemble and interact at their interface. The ability of fullerene to intercalate within the side-chains of a conjugated polymer can significantly affect the microstructure and overall device performance. Here, a series of computational chemistry approaches are applied to investigate the relationships between structure and property in intercalated polymer:fullerene blend. Using a combination of molecular mechanics (MM) calculation and simulations of 2D grazing incidence X-ray diffraction (GIXD) patterns, we have determined the molecular packing configuration of poly (2,5-bis (3-tetradecyl thiophene-2-yl) thieno[3,2-b]thiophene) (PBTTT-C14) and a blend of PBTTT-C14 and [6,6]-phenyl-C--1-butyric acid methyl ester (PC--1BM). Based on the confirmed packing structures, the electronic properties and morphological disorder were examined using density functional theory (DFT) and molecular dynamics (MD) calculations, respectively; we also investigated the intermolecular interaction energies behind the structure formation. Finally, we examined the vibrational, redox, and optical properties of the pristine polymer and a series of fullerene derivatives to understand the characteristic modes related to the various charged states of the systems.

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.

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 892 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Clay Polymer Nanocomposites written by Khouloud Jlassi and published by Elsevier. This book was released on 2017-07-26 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Modeling and Prediction of Polymer Nanocomposite Properties written by Vikas Mittal and published by John Wiley & Sons. This book was released on 2012-12-07 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book series 'Polymer Nano-, Micro- and Macrocomposites' provides complete and comprehensive information on all important aspects of polymer composite research and development, including, but not limited to synthesis, filler modification, modeling, characterization as well as application and commercialization issues. Each book focuses on a particular topic and gives a balanced in-depth overview of the respective subfi eld of polymer composite science and its relation to industrial applications. With the books the readers obtain dedicated resources with information relevant to their research, thereby helping to save time and money. This book lays the theoretical foundations and emphasizes the close connection between theory and experiment to optimize models and real-life procedures for the various stages of polymer composite development. As such, it covers quantum-mechanical approaches to understand the chemical processes on an atomistic level, molecular mechanics simulations to predict the filler surface dynamics, finite element methods to investigate the macro-mechanical behavior, and thermodynamic models to assess the temperature stability. The whole is rounded off by a look at multiscale models that can simulate properties at various length and time scales in one go - and with predictive accuracy.

Download or read book Advanced Rubber Composites written by Gert Heinrich and published by Springer Science & Business Media. This book was released on 2011-03-23 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Morphology–Property Relationship in Rubber-Based Nanocomposites: Some Recent Developments, by A. K. Bhowmick, M. Bhattacharya, S. Mitra, K. Dinesh Kumar, P. K. Maji, A. Choudhury, J. J. George and G. C. Basak; * Rubber–Clay Nanocomposites: Some Recent Results, by Amit Das, De-Yi Wang, Klaus Werner Stöckelhuber, René Jurk, Juliane Fritzsche, Manfred Klüppel and Gert Heinrich; * Surface Modification of Fillers and Curatives by Plasma Polymerization for Enhanced Performance of Single Rubbers and Dissimilar Rubber/Rubber Blends, by J. W. M. Noordermeer, R. N. Datta, W. K. Dierkes, R. Guo, T. Mathew, A. G. Talma, M. Tiwari and W. van Ooij; * Recent Developments on Thermoplastic Elastomers by Dynamic Vulcanization, by R. Rajesh Babu and Kinsuk Naskar; * PTFE-Based Rubber Composites for Tribological Applications, by M. S. Khan and G. Heinrich

Download or read book Fundamentals Properties and Applications of Polymer Nanocomposites written by Joseph H. Koo and published by Cambridge University Press. This book was released on 2016-10-31 with total page 719 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is focused primarily on polymer nanocomposites, based on the author's research experience as well as open literature. The environmental health and safety aspects of nanomaterials and polymer nanocomposites, risk assessment and safety standards, and fire toxicity of polymer nanocomposites, are studied. In the final chapter, a brief overview of opportunities, trends, and challenges of polymer nanocomposites are included. Throughout the book, the theme is developed that polymer nanocomposites are a whole family of polymeric materials whose properties are capable of being tailored to meet specific applications. This volume serves as a general introduction to students and researchers just entering the field and to scholars from other subfields seeking information.

Download or read book Covalent Organic Frameworks written by Atsushi Nagai and published by CRC Press. This book was released on 2019-12-19 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rational synthesis of extended arrays of organic matter in bulk, solution, crystals, and thin films has always been a paramount goal of chemistry. The classical synthetic tools to obtain long-range regularity are, however, limited to noncovalent interactions, which usually yield structurally more random products. Hence, a combination of porosity and regularity in organic covalently bonded materials requires not only the design of molecular building blocks that allow for growth into a nonperturbed, regular geometry but also a condensation mechanism that progresses under reversible, thermodynamic, self-optimizing conditions. Covalent organic frameworks (COFs), a variety of 2D crystalline porous materials composed of light elements, resemble an sp2-carbon-based graphene sheet but have a different molecular skeleton formed by orderly linkage of building blocks to constitute a flat organic sheet. COFs have attracted considerable attention in the past decade because of their versatile applications in gas storage and separation, catalysis, sensing, drug delivery, and optoelectronic materials development. Compared to other porous materials, COFs allow for atomically precise control of their architectures by changing the structure of their building blocks, whereby the shapes and sizes of their pores can be well-tuned. Covalent Organic Frameworks is a compilation of different topics in COF research, from COF design and synthesis, crystallization, and structural linkages to the theory of gas sorption and various applications of COFs, such as heterogeneous catalysts, energy storage (e.g., semiconductors and batteries), and biomedicine. This handbook will appeal to anyone interested in nanotechnology and new materials of gas adsorption and storage, heterogeneous catalysts, electronic devices, and biomedical devices.

Download or read book Government Reports Annual Index written by and published by . This book was released on 1993 with total page 1832 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Summary of Engineering Research written by University of Illinois at Urbana-Champaign. Office of Engineering Publications and published by . This book was released on 1989 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Government Reports Announcements Index written by and published by . This book was released on 1996 with total page 784 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Cumulated Index Medicus written by and published by . This book was released on 1982 with total page 996 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Publications of the National Institute of Standards and Technology Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1993 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Index to Theses with Abstracts Accepted for Higher Degrees by the Universities of Great Britain and Ireland and the Council for National Academic Awards written by and published by . This book was released on 2007 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Engineered Materials Abstracts written by and published by . This book was released on 1993-04 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Polymer Nanoclay Composites written by Stephan Laske and published by William Andrew. This book was released on 2015-01-09 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is a major lack of fundamental knowledge and understanding on the interaction between a filler and the polymer matrix. When it comes to nanoscale fillers, such as layered silicates, carbon nanotubes, graphene or cellulose nanofibers it is even more important to know accurate structure-property relationships as well as identifying the parameters influencing material behavior. The reason for the lack of knowledge on how to process nanocomposites and why there are so few applications is that several scientific fields are affected and a joint effort of those scientific communities involved is necessary – starting from the filler manufacturing or pre-processing over polymer chemistry to the polymer processing. In Polymer Nanoclay Composites, all involved scientific areas are viewed together for the first time, providing an all-embracing coverage of all stages of polymer clay nanocomposites processing from lab-scale to industrial scale – stages from the raw material over manufacturing of polymer clay nanocomposites to characterization and the final products. Readers will gain insight in the physical/chemical pre-processing of layered silicates and their incorporation into a polymer matrix using sophisticated technologies (such as advanced compounding) as well as in real-time quality control of the nanocomposite production and future prospects. The book also describes nanotoxicological and nanosafety aspects. - Covers the whole processing route with all aspects of the nanocomposites industry with particular focus on the processing of polymer clay nanocomposites - Includes quality control and nanosafety - Multidisciplinary approach from an industrial perspective

Download or read book Comprehensive Dissertation Index written by and published by . This book was released on 1989 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: