Download or read book Computational Modeling of Tethered and Entangled Polymers written by Amit Kushwaha and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Modeling of Polymers written by Jozef Bicerano and published by CRC Press. This book was released on 1992-03-17 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book 2001 International Conference on Computational Nanoscience written by Matthew Laudon and published by . This book was released on 2001 with total page 226 pages. Available in PDF, EPUB and Kindle. Book excerpt: The worlds most comprehensive and up-to-date collection of Multidisciplinary Micro and Nano technical papers. Technical Proceedings of the 2001 International Conference on Computational Nano Science and Nano Technology. Computational Biology and Molecular Design, Bioinformatics and Mathematical Biology, Polymers and Colloids, Molecules and Molecular Materials, Atomistic and Nanoscale Modeling, Computational Materials, Nanoscale Theory and Methods, . Papers taken from the 2001 MSM, Hilton Head Island, USA, March. 2001.
Download or read book Computational Modeling of Polymer Collapse States written by Jared Harwayne-Gidansky and published by . This book was released on 2013 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mechanics of Solid Polymers Theory and Computational Modeling written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Methods in Surface and Colloid Science written by Malgorzata Borowko and published by CRC Press. This book was released on 2019-04-23 with total page 984 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents computer simulation methods and mathematical modelling of physical processes used in surface science research. It offers in-depth analysis of advanced theoretical approaches to behaviours of fluids in contact with porous, semiporous and nonporous solid surfaces. The book also explores interfacial systems for a wide variety of p
Download or read book Multiscale Computer Simulation Studies of Entangled Branched Polymers written by Jian Zhu and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Modeling of Polymerization and Degradation of Complex Polymer Systems written by Rebecca E. Harmon and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Dynamics of Entangled Polymers at Interfaces written by Hyoungsoo Yoon and published by . This book was released on 1995 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Polymer Based Nanoscale Materials for Surface Coatings written by Sabu Thomas and published by Elsevier. This book was released on 2023-05-10 with total page 690 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymer-Based Nanoscale Materials for Surface Coatings presents the latest advances and emerging technologies in polymer-based nanomaterials for coatings, focusing on novel materials, characterization techniques, and cutting-edge applications. Sections present the fundamentals of surface preparation and nanocoatings, linking materials and properties, explaining the correlation between morphology, surface phenomena, and surface protection mechanism, and covering theory, modeling and simulation. Other presented topics cover characterization methods, with an emphasis on the latest developments in techniques and approaches. Aging and lifecycle assessment of coated surfaces and coatings are also discussed.Final sections explore advanced applications across a range of fields, including intelligent coatings for biomedical implants, self-healing coatings, syper-hydrophobicity, electroluminescence, sustainable edible coatings, marine antifouling, corrosion resistance, and photocatalytic coatings. Explains the fundamentals of coatings and surface protection, mechanisms, materials and properties, and modeling and simulation Presents detailed information on the latest characterization techniques to prepare nanoscale polymer coatings with enhanced properties Explores a broad range of state-of-the-art applications and considers aging and lifecycle assessments of coatings
Download or read book Transport Phenomena in Complex Fluids written by Teodor Burghelea and published by Springer Nature. This book was released on 2019-12-10 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a thorough overview of transport phenomena in complex fluids, based on the latest research results and the newest methods for their analytical prediction and numerical simulation. The respective chapters cover several topics, including: a description of the structural features of the most common complex fluids (polymer and surfactant solutions, colloidal suspensions); an introduction to the most common non-Newtonian constitutive models and their relationship with the fluid microstructure; a detailed overview of the experimental methods used to characterise the thermophysical properties, bulk rheology, and surface properties of complex fluids; a comprehensive introduction to heat, mass, and momentum transport, and to hydrodynamic instabilities in complex fluids; and an introduction to state-of-the-art numerical methods used to simulate complex fluid flows, with a focus on the Smoothed Particle Hydrodynamics (SPH) and the Dissipative Particle Dynamics (DPD) techniques. Subsequent chapters provide in-depth descriptions of phenomena such as thermal convection, elastic turbulence, mixing of complex fluids, thermophoresis, sedimentation, and non-Newtonian drops and sprays. The book addresses research scientists and professionals, engineers, R&D managers and graduate students in the fields of engineering, chemistry, biology, medicine, and the applied and fundamental sciences.
Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.
Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Polymers in Confined Environments written by Steve Granick and published by Springer. This book was released on 2003-07-01 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rapidly-developing field of confined polymers is reviewed in this volume. Special emphasis is given to polymer aspects of this interdisciplinary problem. Taken together, the contributions offer ample evidence of how the field of polymer science continues to evolve with the passage of time. The topics revolve around the tendency of surfaces to impede chain relaxation and to stimulate new sorts of chain organization. These have been implicated in a variety of spectacular phenomena. Here is a listing of authors and affiliations: K. Binder (Johannes Gutenberg-Universität Mainz, Germany); P.-G. de Gennes (College de France, France); E.P. Giannelis, R. Krishnamoorti, and E. Manias (Cornell University and University of Houston, USA); G.S. Grest (Exxon Research and Engineering Co., USA); L. Leger, E. Raphael, and H. Hervet (College de France, France); S.-Q. Wang (Case Western Reserve University, USA).
Download or read book Dynamics and Transport in Macromolecular Networks written by Li-Tang Yan and published by John Wiley & Sons. This book was released on 2024-04-08 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive knowledge on concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for simulation and theory Dynamics and Transport in Macromolecular Networks: Theory, Modeling, and Experiments provides a unique introduction to the currently emerging, highly interdisciplinary field of those transport processes that exhibit various dynamic patterns and even anomalous behaviors of dynamics, investigating concepts and experimental advancement, as well as state-of-the-art computational tools and techniques for the simulation of macromolecular networks and the transport behavior in them. The detailed text begins with discussions on the structural organization of various macromolecular networks, then moves on to review and consolidate the latest research advances and state-of-the-art tools and techniques for the experimental and theoretical studies of the transport in macromolecular networks. In so doing, the text extracts and emphasizes common principles and research advancement from many different disciplines while providing up-to-date coverage of this new field of research. Written by highly experienced and internationally renowned specialists in various disciplines, such as polymer, soft matter, chemistry, biophysics, and more, Dynamics and Transport in Macromolecular Networks covers sample topics such as: Modeling (visco)elasticity macromolecular and biomacromolecular networks, covering statistical and elastic models and permanent biomacromolecular networks Focus on controlled degradation in modeling reactive hydrogels, covering mesoscale modeling of reactive polymer networks and modeling crosslinking due to hydrosilylation reaction Dynamic bonds in associating polymer networks, covering segmental and chain dynamics and phase-separated aggregate dynamics Direct observation of polymer reptation in entangled solutions and junction fluctuations in crosslinked networks, covering tube width fluctuations and dynamic fluctuations of crosslinks A much-needed overview of developments and scientific findings in the transport behaviors in macromolecular networks, Dynamics and Transport in Macromolecular Networks is a highly valuable resource for chemists, physicists, and other scientists and engineers working in fields related to macromolecular network systems, both theoretically and experimentally.
Download or read book Computational Soft Matter from Synthetic Polymers to Proteins written by Norbert Attig and published by . This book was released on 2004 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Physics Briefs written by and published by . This book was released on 1992 with total page 820 pages. Available in PDF, EPUB and Kindle. Book excerpt:
