Molecular Modeling of Polymer Structures and Properties


Book Description

This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.




Molecular Simulation Methods for Predicting Polymer Properties


Book Description

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




Polymer Synthesis: Theory and Practice


Book Description

This Laboratory Manual contains detailed descriptions for the synthesis and characterization of macromolecules. 110 elaborated examples (descriptions of experiments) plus sufficient theoretical explanations enable the reader to learn about the syntheses, modification, characterization and properties of polymers including recent developments. All experiments can be conducted with adequate laboratory equipment. Suitable for students in organic and polymer chemistry as well as for chemists in industry who want to acquaint themselves with the theoretical and practical aspects of macromolecular chemistry.




Simulation Methods for Polymers


Book Description




Polymer Materials


Book Description

Advanced reviews for Polymer Materials "Molecular modeling of polymers ... is a subject that cannot be found in any other [book] in any appreciable detail. ... [T]he detailed chapters on specific polymer systems is a great idea." — Gregory Odegard, Michigan Technological University "The polymer community needs a text book which can connect the macroscopic mechanics with mesoscopic and molecular aspects of polymer." — Liangbin Li, University of Science and Technology of China This book takes a unique, multi-scale approach to the mechanical properties of polymers, covering both the macroscopic and molecular levels unlike any other book on the market. Based on the authors’ extensive research and writing in the field, Polymer Materials emphasizes the relationships between the chemical structure and the mechanical behavior of polymer materials, providing authoritative guidelines for assessing polymer performance under different conditions and the design of new materials. Key features of this book include: Experimental results on selected examples precede and reinforce the development of theoretical features In-depth discussions of a limited number of polymer systems instead of a brief overview of many Self-contained chapters with a summary of their key points Comprehensive problems and a solutions manual for the different parts of the book Coverage of the basics with an emphasis on polymer dynamics An indispensable resource for polymer scientists and students alike, Polymer Materials is also highly useful for material scientists, engineers, chemists, and physicists in industry and academia.




The Physics of Deformation and Fracture of Polymers


Book Description

A physical, mechanism-based presentation of the plasticity and fracture of polymers, covering industrial scale applications through to nanoscale biofluidic devices.




Molecular Modeling of Polymers


Book Description




Molecular Modeling of the Sensitivities of Energetic Materials


Book Description

Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses




Clay-Polymer Nanocomposites


Book Description

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




The Theory of Polymer Dynamics


Book Description

This book provides a comprehensive account of the modern theory for the dynamical properties of polymer solutions. The theory has undergone dramatic evolution over the last two decades due to the introduction of new methods and concepts that have extended the frontier of theory from dilute solutions in which polymers move independently to concentrated solutions where many polymers converge. Among the properties examined are viscoelasticity, diffusion, dynamic light scattering, and electric birefringence. Nonlinear viscoelasticity is discussed in detail on the basis of molecular dynamical models. The book bridges the gap between classical theory and new developments, creating a consistent picture of polymer solution dynamics over the entire concentration range.