Molecular Dynamics Simulations of Polymer Nanocomposites Containing Polyhedral Oligomeric Silsesquioxanes PDF Download
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Author:
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Languages : en
Pages :
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Book Description
Molecular dynamics simulations were carried out on traditional polymers copolymerized with POSS (Polyhedral Oligomeric Silsesquioxanes) derivatives to identify the reason behind improved properties imparted to the conventional polymers with the chemical incorporation of POSS. Two classes of systems are used in the present study, namely the polystyrene and polymethyl methacrylate systems. Seven systems are studied in the polystyrene class. The effect of corner substituent groups of the POSS cage on the properties of the polymer nanocomposites was studied using the polystyrene. In addition, the effect of the type of cage structure on the properties was studied using T8, T10 and T12 POSS cage structures containing phenyl substituents on each POSS cage. Systems with polymethyl methacrylate were studied to analyze the effect of mole percent of POSS on the polymer properties, holding the corner substituents on the POSS unit constant. The corner function used was the isobutyl group. The properties analyzed using simulations include glass transition temperature, volumetric thermal expansion coefficient, X-ray scattering data, solubility parameter and mechanical properties. In both polystyrene and polymethyl methacrylate systems, simulations were also carried out on the pure parent polymers for the sake of comparison. The effect of forcefield on the predicted properties was studied using both COMPASS and PCFF forcefields. Performance analysis of the code used in the present simulation was done by analyzing the parallel run time of simulations involving pure atactic polystyrene.
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Category :
Languages : en
Pages :
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Book Description
Molecular dynamics simulations were carried out on traditional polymers copolymerized with POSS (Polyhedral Oligomeric Silsesquioxanes) derivatives to identify the reason behind improved properties imparted to the conventional polymers with the chemical incorporation of POSS. Two classes of systems are used in the present study, namely the polystyrene and polymethyl methacrylate systems. Seven systems are studied in the polystyrene class. The effect of corner substituent groups of the POSS cage on the properties of the polymer nanocomposites was studied using the polystyrene. In addition, the effect of the type of cage structure on the properties was studied using T8, T10 and T12 POSS cage structures containing phenyl substituents on each POSS cage. Systems with polymethyl methacrylate were studied to analyze the effect of mole percent of POSS on the polymer properties, holding the corner substituents on the POSS unit constant. The corner function used was the isobutyl group. The properties analyzed using simulations include glass transition temperature, volumetric thermal expansion coefficient, X-ray scattering data, solubility parameter and mechanical properties. In both polystyrene and polymethyl methacrylate systems, simulations were also carried out on the pure parent polymers for the sake of comparison. The effect of forcefield on the predicted properties was studied using both COMPASS and PCFF forcefields. Performance analysis of the code used in the present simulation was done by analyzing the parallel run time of simulations involving pure atactic polystyrene.
Author: Reena R. Patel
Publisher:
ISBN:
Category : Copolymers
Languages : en
Pages :
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Book Description
Molecular dynamics simulations were carried out on traditional polymers copolymerized with POSS (Polyhedral Oligomeric Silsesquioxanes) derivatives to identify the reason behind improved properties imparted to the conventional polymers with the chemical incorporation of POSS. Two classes of systems are used in the present study, namely the polystyrene and polymethyl methacrylate systems. Seven systems are studied in the polystyrene class. The effect of corner substituent groups of the POSS cage on the properties of the polymer nanocomposites was studied using the polystyrene. In addition, the effect of the type of cage structure on the properties was studied using T8, T10 and T12 POSS cage structures containing phenyl substituents on each POSS cage. Systems with polymethyl methacrylate were studied to analyze the effect of mole percent of POSS on the polymer properties, holding the corner substituents on the POSS unit constant. The corner function used was the isobutyl group. The properties analyzed using simulations include glass transition temperature, volumetric thermal expansion coefficient, X-ray scattering data, solubility parameter and mechanical properties. In both polystyrene and polymethyl methacrylate systems, simulations were also carried out on the pure parent polymers for the sake of comparison. The effect of forcefield on the predicted properties was studied using both COMPASS and PCFF forcefields. Performance analysis of the code used in the present simulation was done by analyzing the parallel run time of simulations involving pure atactic polystyrene.
Author: Sabu Thomas
Publisher: Elsevier
ISBN: 0128213582
Category : Technology & Engineering
Languages : en
Pages : 578
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Book Description
Polyhedral Oligomeric Silsesquioxane (POSS) Polymer Nanocomposites: From Synthesis to Applications offers extensive coverage of polyhedral oligomeric silsesquioxanes and their nanocomposites, including their synthesis, characterization, interfacial interactions and advanced applications. Sections introduce essentials, information on their preparation and discussions on polymeric materials, including elastomers, thermoplastics, thermosetting polymers, polymer blends and IPNs. Further sections cover the latest analysis techniques, examine the properties of POSS-polymer nanocomposites, and discuss key application areas, such as biological, energy, defense, and space. Finally, issues surrounding industry implementation and lifecycle are explored. This is a valuable reference for researchers, scientists and advanced students in the areas of polymer composites and nanocomposites, polymer chemistry, polymer physics, polymer science, and materials science and engineering. In an industrial setting, this book will be of great interest to scientists, R&D professionals, and engineers across industries and disciplines. - Covers all aspects of polyhedral oligomeric silsesquioxanes (POSS) and their nanocomposites, including synthesis and characterization techniques, properties, analysis, applications and trends - Targets POSS nanocomposites, describing synthesis, characterization and the selection of POSS filler types according to polymeric material - Explains the preparation and utilization of POSS polymer nanocomposites for cutting-edge applications, including biological, energy, and defense field applications
Author: Jacob Kristian Earnshaw
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
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Author: Xuan Fu
Publisher:
ISBN:
Category : Nanostructured materials
Languages : en
Pages : 342
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Book Description
Author: Susheel Kalia
Publisher: Springer
ISBN: 3030023273
Category : Technology & Engineering
Languages : en
Pages : 470
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Book Description
This book provides an overview of polymer nanocomposites and hybrid materials with polyhedral oligomeric silsesquioxanes (POSS). Among inorganic nanoparticles, functionalized POSS are unique nano-building blocks that can be used to create a wide variety of hybrid and composite materials, where precise control of nanostructures and properties is required. This book describes the influence of incorporation of POSS moieties into (organic) polymer matrices on the mechanical, thermal and flammability behavior of composites and hybrid organic-inorganic materials. Importantly, POSS-containing materials can be bio-functionalized by linking e.g. peptides and growth factors through appropriate surface modification in order to enhance the haemo-compatibility of cardiovascular devices made of these materials. This volume includes descriptions of synthesis routes of POSS and POSS-containing polymeric materials (e.g. based on polyolefines, epoxy resins and polyurethanes), presentation of POSS’ role as flame retardants and as biocompatible linker, as well as the depiction of decomposition and ageing processes.
Author: Valeriy V. Ginzburg
Publisher: Springer Nature
ISBN: 3030604438
Category : Technology & Engineering
Languages : en
Pages : 330
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Book Description
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.
Author: Tudor Constantin Ionescu
Publisher:
ISBN:
Category : Molecular dynamics
Languages : en
Pages : 152
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Book Description
Author: Sumit Sharma
Publisher: John Wiley & Sons
ISBN: 1119653649
Category : Technology & Engineering
Languages : en
Pages : 322
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Book Description
Learn to model your own problems for predicting the properties of polymer-based composites Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites: Nanoscale to Continuum Simulations provides readers with a thorough and up-to-date overview of nano, micro, and continuum approaches for the multiscale modeling of polymer-based composites. Covering nanocomposite development, theoretical models, and common simulation methods, the text includes a variety of case studies and scripting tutorials that enable readers to apply and further develop the supplied simulations. The book describes the foundations of molecular dynamics and continuum mechanics methods, guides readers through the basic steps required for multiscale modeling of any material, and correlates the results between the experimental and theoretical work performed. Focused primarily on nanocomposites, the methods covered in the book are applicable to various other materials such as carbon nanotubes, polymers, metals, and ceramics. Throughout the book, readers are introduced to key topics of relevance to nanocomposite materials and structures—supported by journal articles that discuss recent developments in modeling techniques and in the prediction of mechanical and thermal properties. This timely, highly practical resource: Explains the molecular dynamics (MD) simulation procedure for nanofiber and nanoparticle reinforced polymer composites Compares results of experimental and theoretical results from mechanical models at different length scales Covers different types of fibers and matrix materials that constitute composite materials, including glass, boron, carbon, and Kevlar Reviews models that predict the stiffness of short-fiber composites, including the self-consistent model for finite-length fibers, bounding models, and the Halpin-Tsai equation Describes various molecular modeling methods such as Monte Carlo, Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann methods Highlights the potential of nanocomposites for defense and space applications Perfect for materials scientists, materials engineers, polymer scientists, and mechanical engineers, Mechanics of Particle- and Fiber-Reinforced Polymer Nanocomposites is also a must-have reference for computer simulation scientists seeking to improve their understanding of reinforced polymer nanocomposites.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 27
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Book Description
Molecular dynamics simulations have been performed in order to study the effects of nanoscale filler cross-linking topologies and loading levels on the mechanical properties of a model elastomeric nanocomposite. The model system considered here is constructed from octa-functional polyhedral oligomeric silsesquioxane (POSS) dispersed in a poly(dimethylsiloxane) (PDMS) matrix. Shear moduli, G, have been computed for pure and for filled and unfilled PDMS as a function of cross-linking density, POSS fill loading level, and polymer network topology. The results reported here show that G increases as the cross-linking (covalent bonds formed between the POSS and the PDMS network) density increases. Further, G is found to have a strong dependence on cross-linking topology. The increase in shear modulus, G, for POSS filled PDMS is significantly higher than that for unfilled PDMS cross-linked with standard molecular species, suggesting an enhanced reinforcement mechanism for POSS. In contrast, in blended systems (POSS/PDMS mixture with no cross-linking) G was not observed to significantly increase with POSS loading. Finally, we find intriguing differences in the structural arrangement of bond strains between the cross-linked and the blended systems. In the unfilled PDMS the distribution of highly strained bonds appears to be random, while in the POSS filled system, the strained bonds form a net-like distribution that spans the network. Such a distribution may form a structural network 'holding' the composite together and resulting in increases in G compared to an unfilled, cross-linked system. These results are of importance for engineering of new POSS-based multifunctional materials with tailor-made mechanical properties.
