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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
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
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.
First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
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
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.
Starch-Based Materials in Food Packaging: Processing, Characterization and Applications comprises an experimental approach related to the processing and characterization of biopolymers derived from different starches. The book includes fundamental knowledge and practical applications, and it also covers valuable experimental case studies. The book not only provides a comprehensive overview concerning biodegradable polymers, but also supplies the new trends in their applications in food packaging. The book is focused toward an ecological proposal to partially replace synthetics polymers arising from non-renewable sources for specific applications. This tender implies the protection of natural resources. Thus, the use of starch as feedstock to develop biodegradable materials is a good and promissory alternative. With the contributions and collaboration of experts in the development and study of starch based materials, this book demonstrates the versatility of this polysaccharide and its potential use. - Brings the latest advances in the development of biomaterials from different starches, applying several technologies at laboratory and semi-industrial scales - Examines the effect of formulations and processing conditions on structural and final properties of starch-based materials (blends and composites) - Discusses the potential applications of starch materials in different fields, especially in food packaging - Includes chapters on active and intelligent food packages
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.
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided t