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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.
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.
The use of polymer composites in various engineering applications has become state of the art. This multi-author volume provides a useful summary of updated knowledge on polymer composites in general, practically integrating experimental studies, theoretical analyses and computational modeling at different scales, i. e. , from nano- to macroscale. Detailed consideration is given to four major areas: structure and properties of polymer nanocomposites, characterization and modeling, processing and application of macrocomposites, and mechanical performance of macrocomposites. The idea to organize this volume arose from a very impressive workshop - The First International Workshop on Polymers and Composites at IVW Kaiserslautern: Invited Humboldt-Fellows and Distinguished Scientists, which was held on May 22-24,2003 at the University of Kaiserslautern, Germany. The contributing authors were invited to incorporate updated knowledge and developments into their individual chapters within a year after the workshop, which finally led to these excellent contributions. The success of this workshop was mainly sponsored by the German Alexander von Humboldt Foundation through a Sofia Kovalevskaja Award Program, financed by the Federal Ministry for Education and Research within the "Investment in the Future Program" of the German Government. In 2001, the Humboldt Foundation launched this new award program in order to offer outstanding young researchers throughout the world an opportunity to establish their own work-groups and to develop innovative research concepts virtually in Germany. One of the editors, Z.
This book provides valuable information about fiber-reinforced polymer composites, with emphasis in the process of water absorption by experiments and simulation. In this monograph, we present and discuss emerging topics related to fundamentals, engineering applications, advanced mathematical modeling applied to Fickian and non-Fickian diffusion processes, analytical and computational procedures and experiments on water absorption of polymer composites reinforced by vegetable fibers. The book serves as a comprehensive learning tool for engineers, professionals, and researchers involved in this advanced interdisciplinary field, and as a reference work for both undergraduate and graduate courses.
This book is intended to shed light on the computational modeling and experimental techniques that are used in the characterization of various polymer based composite materials. It covers mechanisms, salient features, formulations, important aspects, and case studies of polymer composite materials utilized for various applications. The latest research in this area as well as possible avenues of future research is also highlighted to encourage the researchers.
The use of computers to numerically analyse polymer processing was first reported as for back as the 1950's, and the first commercial software became available around 20 years ago. Much research has been carried out since that time, and this report aims to summarise contemporary trends in both commercial and academic research and development. An additional indexed section containing several hundred abstracts from the Rapra Polymer Library database provides useful references for further reading.
Computational Modelling of Intelligent Soft Matter: Shape Memory Polymers and Hydrogels covers the multiphysics response of various smart polymer materials, such as temperature-sensitive shape memory polymers and temperature/ chemosensitive hydrogels. Several thermo–chemo-mechanical constitutive models for these smart polymers are outlined, and their real-world applications are highlighted. The numerical counterpart of each introduced constitutive model is also presented, empowering readers to solve practical problems requiring thermomechanical responses of these materials as well as design and analyze real-world structures made of them. Introduces constitutive models based on continuum thermodynamics for intelligent soft materials Presents calibration methods for identifying material model parameters as well as finite element implementation of the featured models Allows readers to solve practical problems requiring thermomechanical responses from these materials as well as the design and analysis of real-world structures made of them