Polymers occur in many different states and their physical properties are strongly correlated with their conformations. The theoretical investigation of the conformational properties of polymers is a difficult task and numerical methods play an important role in this field. This book contains contributions from a workshop on numerical methods for polymeric systems, held at the IMA in May 1996, which brought together chemists, physicists, mathematicians, computer scientists and statisticians with a common interest in numerical methods. The two major approaches used in the field are molecular dynamics and Monte Carlo methods, and the book includes reviews of both approaches as well as applications to particular polymeric systems. The molecular dynamics approach solves the Newtonian equations of motion of the polymer, giving direct information about the polymer dynamics as well as about static properties. The Monte Carlo approaches discussed in this book all involve sampling along a Markov chain defined on the configuration space of the system. An important feature of the book is the treatment of Monte Carlo methods, including umbrella sampling and multiple Markov chain methods, which are useful for strongly interacting systems such as polymers at low temperatures and in compact phases. The book is of interest to workers in polymer statistical mechanics and also to a wider audience interested in numerical methods and their application in polymeric systems.

This book offers a comprehensive introduction to polymer rheology with a focus on the viscoelastic characterization of polymeric materials. It contains various numerical algorithms for the processing of viscoelastic data, from basic principles to advanced examples which are hard to find in the existing literature. The book takes a multidisciplinary approach to the study of the viscoelasticity of polymers, and is self-contained, including the essential mathematics, continuum mechanics, polymer science and statistical mechanics needed to understand the theories of polymer viscoelasticity. It covers recent achievements in polymer rheology, such as theoretical and experimental aspects of large amplitude oscillatory shear (LAOS), and numerical methods for linear viscoelasticity, as well as new insights into the interpretation of experimental data. Although the book is balanced between the theoretical and experimental aspects of polymer rheology, the author’s particular interest in the theoretical side will not remain hidden. Aimed at readers familiar with the mathematics and physics of engineering at an undergraduate level, the multidisciplinary approach employed enables researchers with various scientific backgrounds to expand their knowledge of polymer rheology in a systematic way.

Maintaining a balance between depth and breadth, the Sixth Edition of Principles of Polymer Systems continues to present an integrated approach to polymer science and engineering. A classic text in the field, the new edition offers a comprehensive exploration of polymers at a level geared toward upper-level undergraduates and beginning graduate students. Revisions to the sixth edition include: A more detailed discussion of crystallization kinetics, strain-induced crystallization, block copolymers, liquid crystal polymers, and gels New, powerful radical polymerization methods Additional polymerization process flow sheets and discussion of the polymerization of polystyrene and poly(vinyl chloride) New discussions on the elongational viscosity of polymers and coarse-grained bead-spring molecular and tube models Updated information on models and experimental results of rubber elasticity Expanded sections on fracture of glassy and semicrystalline polymers New sections on fracture of elastomers, diffusion in polymers, and membrane formation New coverage of polymers from renewable resources New section on X-ray methods and dielectric relaxation All chapters have been updated and out-of-date material removed. The text contains more theoretical background for some of the fundamental concepts pertaining to polymer structure and behavior, while also providing an up-to-date discussion of the latest developments in polymerization systems. Example problems in the text help students through step-by-step solutions and nearly 300 end-of-chapter problems, many new to this edition, reinforce the concepts presented.

Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions summarizes the latest developments regarding polymers, their properties in relation to chemical structure, and methods for estimating and predicting numerical properties from chemical structure. In particular, it examines polymer electrical properties, magnetic properties, and mechanical properties, as well as their crystallization and environmental behavior and failure. The rheological properties of polymer melts and polymer solutions are also considered. Organized into seven parts encompassing 27 chapters, this book begins with an overview of polymer science and engineering, including the typology of polymers and their properties. It then turns to a discussion of thermophysical properties, from transition temperatures to volumetric and calorimetric properties, along with the cohesive aspects and conformation statistics. It also introduces the reader to the behavior of polymers in electromagnetic and mechanical fields of force. The book covers the quantities that influence the transport of heat, momentum, and matter, particularly heat conductivity, viscosity, and diffusivity; properties that control the chemical stability and breakdown of polymers; and polymer properties as an integral concept, with emphasis on processing and product properties. Readers will find tables that give valuable (numerical) data on polymers and include a survey of the group contributions (increments) of almost every additive function considered. This book is a valuable resource for anyone working on practical problems in the field of polymers, including organic chemists, chemical engineers, polymer processers, polymer technologists, and both graduate and PhD students.

The properties of knotted and linked configurations in space have long been of interest to physicists and mathematicians. More recently and more widely, they have become important to biologists, chemists, computer scientists, and engineers. The depth and breadth of their applications are widely appreciated. Nevertheless, fundamental and challenging questions remain to be answered. Based on a Special Session at the AMS Sectional Meeting in Las Vegas (NV) in April 2001, this volumediscusses critical questions and introduces new ideas that will stimulate multi-disciplinary applications. Some of the papers are primarily theoretical; others are experimental. Some are purely mathematical; others deal with applications of mathematics to theoretical computer science, engineering,physics, biology, or chemistry. Connections are made between classical knot theory and the physical world of macromolecules, such as DNA, geometric linkages, rope, and even cooked spaghetti. This book introduces the world of physical knot theory in all its manifestations and points the way for new research. It is suitable for a diverse audience of mathematicians, computer scientists, engineers, biologists, chemists, and physicists.

This monograph provides an introduction to field-theoretic simulations in classical soft matter and Bose quantum fluids. The method represents a new class of molecular computer simulation in which continuous fields, rather than particle coordinates, are sampled and evolved. Field-theoretic simulations are capable of analysing the properties of systems that are challenging for traditional simulation techniques, including dense phases of high molecular weight polymers, self-assembling fluids, and quantum fluids at finite temperature. The monograph details analytical methods for converting classical and quantum many-body problems to equilibrium field theory models with a molecular basis. Numerical methods are described that enable efficient, accurate, and scalable simulations of such models on modern computer hardware, including graphics processing units (GPUs). Extensions to non-equilibrium systems are discussed, along with an introduction to advanced field-theoretic simulation techniques including free energy estimation, alternative ensembles, coarse-graining, and variable cell methods.

This proceedings book presents the main findings of the 13th International Seminar on Polymer Science and Technology ( ISPST 2018), which was held at Amirkabir University of Technology, Tehran, on November 10–22, 2018. This forum was the culmination of more than three decades of academic and industrial activities of Iranian scholars and professionals, and the participation of many notable international scientists, in covering various important polymer-related subjects of concern to Iran and the world at large, including polymer synthesis, processing and properties, as well as issues concerning polymer degradation, stability, and environmental aspects. For the past half a century, the growing concern for advancing human health, quality of life, and – especially in the last few decades – avoiding and combating environmental pollution have shaped and driven scientific activities geared toward the creation of smart materials that are compatible with the human body, and have prompted scientists and technologists to pursue research using natural and sustainable sources. This book highlights efforts to responsibly address the problems caused by, and which can potentially be solved by, polymers and plastics.

The Institute for Mathematics and its Applications (IMA) devoted its 1997-1998 program to Emerging Applications of Dynamical Systems. Dynamical systems theory and related numerical algorithms provide powerful tools for studying the solution behavior of differential equations and mappings. In the past 25 years computational methods have been developed for calculating fixed points, limit cycles, and bifurcation points. A remaining challenge is to develop robust methods for calculating more complicated objects, such as higher- codimension bifurcations of fixed points, periodic orbits, and connecting orbits, as well as the calcuation of invariant manifolds. Another challenge is to extend the applicability of algorithms to the very large systems that result from discretizing partial differential equations. Even the calculation of steady states and their linear stability can be prohibitively expensive for large systems (e.g. 10_3- -10_6 equations) if attempted by simple direct methods. Several of the papers in this volume treat computational methods for low and high dimensional systems and, in some cases, their incorporation into software packages. A few papers treat fundamental theoretical problems, including smooth factorization of matrices, self -organized criticality, and unfolding of singular heteroclinic cycles. Other papers treat applications of dynamical systems computations in various scientific fields, such as biology, chemical engineering, fluid mechanics, and mechanical engineering.

This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.