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

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:

Download or read book Computer Simulation of Polymers written by Elizabeth A. Colbourn and published by Longman Publishing Group. This book was released on 1994 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: For chemists, physicists, and students of computer simulation, provides a detailed examination of the complex problems of time and size scaling in molecular modeling and simulation. It includes not only atomistic modeling but also coarse-grained models, which allow longer time scales and therefore larger systems to be studied. Monte Carlo methods are also discussed, and have proven to be particularly powerful tools for examining a range of polymer problems. Assumes a background knowledge of synthetic polymer properties and simulation. Annotation copyright by Book News, Inc., Portland, OR

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

Download or read book Modeling and Simulation in Polymers written by Purushottam D. Gujrati and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.

Download or read book Predicting Molecular Structure property Relationship Using Molecular Dynamic Simulations written by Shreya Shetty and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Conjugated polymers are investigated extensively as semiconducting materials as an alternative to their inorganic materials. Their properties and hence their performance is strongly dependent on their morphology. It is critical to understand the physical laws governing their behavior and establish relationships between molecular structure and material property. In this dissertation, we attempt to predict material properties like nematic coupling constant and phase behavior of polymer mixtures. We combine molecular dynamics simulations with developed tools to explore material properties. We use molecular dynamics simulations with self-consistent field theory (SCFT) to determine the nematic coupling constant [alpha]. In other studies, we combine molecular dynamics simulations with thermodynamic integration along well-defined paths to determine Flory Huggins interaction parameter [chi]. We improve upon our methods to overcome limitations related to the previously developed methods. The newly developed simulation methods are validated and used to explore the effect of different factors on material properties. This dissertation is our progress in predicting structure-property relationships for polymers and developing new tools to aid in this direction. These efforts help us in predicting the mechanical and electrical properties of conjugated polymers from their molecular properties.

Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.

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.

Download or read book Molecular Simulation and Industrial Applications written by Keith E. Gubbins and published by Taylor & Francis. This book was released on 1996 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

Download or read book Predicting Molecular Properties and Phase Behaviors for Conjugated Polymers written by Wenlin Zhang and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Conjugated polymers, though still outperformed by their inorganic counterparts, are promising materials for flexible electronics, including field-effect transistors and solar cells. The mechanical and electrical properties of this class of materials depend strongly on the morphological order. In order to design new materials and optimize existing polymers, establishing concrete links between fundamental molecular properties and structural order is necessary. As consequence, the ability to predict the properties of novel materials from their molecular structures is essential.This dissertation focuses on predicting fundamental properties and phase be- haviors of conjugated polymers from molecular structures. We develop tools and methods, combining molecular simulations and analytical theories, to predict ma- terial parameters, including the chain stiffness, the nematic coupling constant, and the Flory-Huggins parameter, for conjugated polymers. These fundamental parameters govern the mesoscale structures and phase behaviors for chains in melts and solutions, in turn affect the mechanical and electrical properties of conjugated polymers in the final semi-crystalline state.Using molecular dynamics (MD) simulations, we also investigate the role of thermal fluctuations in the performance of crystalline conjugated polymers. We show that thermal fluctuations can lead to cumulative lattice disorder in conjugated polymers, in turn enhance the inter-chain charge transport. Because the fluctuations of crystal shape are related to the mechanical properties of conjugated polymers, we can also obtain the elastic moduli for crystalline conjugated polymers by measuring the fluctuating box sizes in MD simulations.Altogether, this dissertation reports our progress on predicting the electrical and mechanical properties from molecular structures for conjugated polymers in both the precursor (melt and solution) and the crystalline states. Our results lay the foundation for understanding the structure-property relations of conjugated polymers in their final semicrystalline forms.

Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

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 Polymer Dynamics and Relaxation written by Richard Boyd and published by Cambridge University Press. This book was released on 2007-09-13 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymers exhibit a range of physical characteristics, from rubber-like elasticity to the glassy state. These particular properties are controlled at the molecular level by the mobility of the structural constituents. Remarkable changes in mobility can be witnessed with temperature, over narrow, well defined regions, termed relaxation processes. This is an important, unique phenomenon controlling polymer transition behaviour and is described here at an introductory level. The important types of relaxation processes from amorphous to crystalline polymers and polymeric miscible blends are covered, in conjunction with the broad spectrum of experimental methods used to study them. In-depth discussion of molecular level interpretation, including atomistic level computer simulations and applications to molecular mechanism elucidation, are discussed. The result is a self-contained approach to polymeric interpretation suitable for researchers in materials science, physics and chemistry interested in the relaxation processes of polymeric systems.

Download or read book Modeling Methods for Predicting Polymer Process Dynamics and Product Properties written by Gary James Wells and published by . This book was released on 2003 with total page 434 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Concepts of Mathematical Physics in Chemistry A Tribute to Frank E Harris Part A written by and published by Academic Press. This book was released on 2015-08-06 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents a series of articles concerning current important topics in quantum chemistry. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers

Download or read book Physical Properties of Polymers Handbook written by James E. Mark and published by Springer Science & Business Media. This book was released on 2007-03-21 with total page 1050 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers concise information on the properties of polymeric materials, particularly those most relevant to physical chemistry and chemical physics. Extensive updates and revisions to each chapter include eleven new chapters on novel polymeric structures, reinforcing phases in polymers, and experiments on single polymer chains. The study of complex materials is highly interdisciplinary, and new findings are scattered among a large selection of scientific and engineering journals. This book brings together data from experts in the different disciplines contributing to the rapidly growing area of polymers and complex materials.

Download or read book Statistical Thermodynamics written by John W. Daily and published by Cambridge University Press. This book was released on 2018-12-20 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: Statistical Thermodynamics: An Engineering Approach covers in a practical, readily understandable manner the underlying meaning of entropy, temperature and other thermodynamic concepts, the foundations of quantum mechanics, and the physical basis of gas, liquid and solid phase properties. It presents simply the relationship between macroscopic and microscopic thermodynamics. In addition, the molecular basis of transport phenomena and chemical kinetics are explored, as are basic concepts in spectroscopy. Modern computational tools for solving thermodynamic problems are explored, and the student is assured that he or she will gain knowledge of practical usefulness. This essential text is suitable for mechanical or aerospace engineering graduate students who have a strong background in engineering thermodynamics, those entering advanced fields such as combustion, high temperature gas dynamics, environmental sciences, or materials processing, and those who wish to build a background for understanding advanced experimental diagnostic techniques in these or similar fields.