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Very few polymer mechanics problems are solved with only pen and paper today, and virtually all academic research and industrial work relies heavily on finite element simulations and specialized computer software. Introducing and demonstrating the utility of computational tools and simulations, Mechanics of Solid Polymers provides a modern view of how solid polymers behave, how they can be experimentally characterized, and how to predict their behavior in different load environments. Reflecting the significant progress made in the understanding of polymer behaviour over the last two decades, this book will discuss recent developments and compare them to classical theories. The book shows how best to make use of commercially available finite element software to solve polymer mechanics problems, introducing readers to the current state of the art in predicting failure using a combination of experiment and computational techniques. Case studies and example Matlab code are also included. As industry and academia are increasingly reliant on advanced computational mechanics software to implement sophisticated constitutive models – and authoritative information is hard to find in one place - this book provides engineers with what they need to know to make best use of the technology available. Helps professionals deploy the latest experimental polymer testing methods to assess suitability for applications Discusses material models for different polymer types Shows how to best make use of available finite element software to model polymer behaviour, and includes case studies and example code to help engineers and researchers apply it to their work
This book provides a better understanding of the theories associated with finite element models of elastic and viscoelastic response of polymers and polymer composites. It covers computational modeling and life-prediction of polymers and polymeric composites in aggressive environments. It begins with a review of mathematical preliminaries, equations of anisotropic elasticity, and then presents finite element analysis of viscoelasticity and the diffusion process in polymers and polymeric composites. The book provides a reference for engineers and scientists and can be used as a textbook in graduate courses.
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.
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.
In the first part of the thesis, we study the dynamics of a dilute polymer in shear flow. We use Brownian dynamics simulations to examine how the shear dynamics of a polymer is affected as one changes the flexibility--moving from the long flexible polymers, consisting of multiple Kuhn-lengths, to small rod-like semiflexible polymers with sub-Kuhn lengths. Using our simulations, we reproduce the experimental data from both Guihua et al. (2011) and Harasim et al. (2012), spanning the flexible to the stiff polymer regime. We use these simulations to examine the stochastic nature of tumbling dynamics and relate it to the mean fractional extension in free shear flow. We show an interesting contrast between the extensional behavior of flexible and stiff polymers in free shear flow, wherein the former's extension increases with the increase in shear rate while the latter's decreases. In addition, we also study wall-tethered single molecules in shear flow and analyze the effect of stiffness on the scaling behavior of this different dynamical system. We ultimately compare the physical mechanisms of polymer extension between the free and wall-tethered polymer systems over the broad range of stiffness. In the second part of the thesis, we study the non-equilibrium dynamics of entangled polymers, which is still an open problem in polymer physics. Recent experimental data of the extensional viscosity of a monodisperse polystyrene melt (Bach et al., 2003) has revealed a failure in the available models for entangled polymers. The data shows an extensional viscosity thinning exponent of -0.5, in contrast to the value of -1 predicted by the standard models. Another failure of the standard theories lies in the prediction of the viscosity upturn. Unlike the predictions of the standard theories, Bach's experimental data shows no signs of an upturn in the extensional viscosity for extensional rates of the order of inverse Rouse time of a single chain. We introduce a mesoscopic model for simulating non-equilibrium dynamics of entangled polymers. This model is an extended version of a slip-link based model which was originally proposed by Masubuchi et al. (2001). Based on our extended slip-link simulations in planar extensional flow (Kushwaha et al. 2011), which predict a thinning exponent closer to -0.5 than -1, we propose an explanation for the thinning dynamics that relies on disentanglement caused by the flow. We also propose a dynamics for the upturn in the extensional viscosity curve based on the semiquantitative agreement of our simulations with the experiments of Bach et al. (2003), as neither our simulations nor Bach's experiments show any sign of an upturn at the extensional rates on the order of inverse Rouse time of a chain in entangled system. We also use our model to simulate the dynamics in shear flow, and show that the predictions compare well against both the experimental data of Jary et al. (1999) and the molecular dynamics simulations of Baig et al. (2010). Additionally, we show the possible extension of the model to mixed flows and report some simulations results.
This edited volume brings together the state of the art in polymer nanocomposite theory and modeling, creating a roadmap for scientists and engineers seeking to design new advanced materials. The book opens with a review of molecular and mesoscale models predicting equilibrium and non-equilibrium nanoscale structure of hybrid materials as a function of composition and, especially, filler types. Subsequent chapters cover the methods and analyses used for describing the dynamics of nanocomposites and their mechanical and physical properties. Dedicated chapters present best practices for predicting materials properties of practical interest, including thermal and electrical conductivity, optical properties, barrier properties, and flammability. Each chapter is written by leading academic and industrial scientists working in each respective sub-field. The overview of modeling methodology combined with detailed examples of property predictions for specific systems will make this book useful for academic and industrial practitioners alike.
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.
Past decades have experienced a plethora of computational studies and with the recent advancements in the computing power; such studies can sometimes be even more efficient than running an experiment in a Laboratory. Computer simulations in molecular scales are performed to bridge the gap between theoretical studies and experiments. Dissipative Particle Dynamics (DPD) which is essentially a Coarse-Grained particle based technique is one of the most promising computer simulation methods in the meso-scales. In DPD each particle represents a group of atoms that are lumped together. Tuning the interaction potential between the particles allows capturing the chemical and physical properties of different types of systems. In this thesis, we first explain the fundamentals of the simulation method, then DPD is used to model polymers and composites. In the first chapter, we focus on the effect of the thermostating technique on proper reproduction of the dynamics of polymer melts. This chapter is followed by a pure DPD investigation of linear viscoelastic properties of polymer chains in entangled and un-entangled regimes. More specifically we will modify the model in order to capture the Rouse to Reptation transition due to the entanglements. A systematic study of the deterministic factors for morphology developments in mixtures of polymers with bare and chemically modified nano-rods is presented in chapter three. A three dimensional phase diagram that includes the effect of both enthalpic and entopic effects is mapped for nano-rod dispersion/aggregation in a polymer matrix. In chapter four, with an inspiration from nature we propose a model for capturing the stimuli responsive behavior of a specific polymer system. Thermo-responsive polymer composites are computationally modeled using an extension of DPD with energy conservation capability. The final chapter of the thesis presents a preliminary study on the interfacial arrangement of double-faced "Janus" particles. Interfacial arrangement of Janus particles is found to be crucial for modifying the morphology and properties of multi-phase systems. Thus in the last chapter of this thesis we briefly study the effect of interface properties and the particle characteristics on their interfacial self-assembly.