Relevant bibliographies by topics / Polymer simulations

Academic literature on the topic 'Polymer simulations'

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Published: 25 May 2024

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Journal articles on the topic "Polymer simulations"

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Zhang, Anni, and Eric S. G. Shaqfeh. "Rheology of non-Brownian particle suspensions in viscoelastic solutions. Part 1: Effect of the polymer concentration." Journal of Rheology 67, no. 2 (March 2023): 499–516. http://dx.doi.org/10.1122/8.0000540.

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We study the effect of varying polymer concentration, measured by the dimensionless polymer viscosity partition function [Formula: see text], on the steady shear rheology of rigid particle suspensions using direct numerical simulation of the Oldroyd-B model. We compare the bulk rheology using immersed boundary simulations at [Formula: see text] and [Formula: see text] to body-fitted single-particle simulations and find that the per-particle viscosity and first normal stress difference coefficient are always shear-thickening at all values of [Formula: see text] considered. However, as [Formula: see text] decreases, the polymer stress transforms the flow field near each particle from closed concentric streamlines to helical streamlines that advect stretched polymers away from the particle surface. At low [Formula: see text], the polymer stress is diffuse, where the distribution of the particle induced fluid stress (PIFS) caused by the stretched polymers is spread out in the simulation domain rather than concentrated near the particle surface. Therefore in multiparticle simulations, the polymer stress can be significantly affected by particle-particle interactions. The stress generated by a given particle is disrupted by the presence of particles in its vicinity, leading to a significantly lower PIFS than that of the single-particle simulation. In addition, at increased volume fractions and low values of [Formula: see text], the polymer stress distribution on the particle surface shifts so as to increase the magnitude of the polymer stress moments, resulting in a shear-thickening stresslet contribution to the viscosity that is not seen in single particle or high [Formula: see text] simulations. This result indicates that for suspensions in highly viscoelastic suspending fluids that are characterized by a low [Formula: see text] parameter, hydrodynamic interactions are significant even at modest particle concentrations and fully resolved multiparticle simulations are necessary to understand the rheological behavior.
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Zhang, Fan, Rui Yang, and Diannan Lu. "Investigation of Polymer Aging Mechanisms Using Molecular Simulations: A Review." Polymers 15, no. 8 (April 18, 2023): 1928. http://dx.doi.org/10.3390/polym15081928.

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Aging has a serious impact on the properties of functional polymers. Therefore, it is necessary to study the aging mechanism to prolong the service and storage life of polymer-based devices and materials. Due to the limitations of traditional experimental methods, more and more studies have adopted molecular simulations to analyze the intrinsic mechanisms of aging. In this paper, recent advances in molecular simulations of the aging of polymers and their composites are reviewed. The characteristics and applications of commonly used simulation methods in the study of the aging mechanisms (traditional molecular dynamics simulation, quantum mechanics, and reactive molecular dynamics simulation) are outlined. The current simulation research progress of physical aging, aging under mechanical stress, thermal aging, hydrothermal aging, thermo-oxidative aging, electric aging, aging under high-energy particle impact, and radiation aging is introduced in detail. Finally, the current research status of the aging simulations of polymers and their composites is summarized, and the future development trend has been prospected.
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Ostrovsky, B., M. A. Smith, and Y. Bar-Yam. "Simulations of Polymer Interpenetration in 2D Melts." International Journal of Modern Physics C 08, no. 04 (August 1997): 931–39. http://dx.doi.org/10.1142/s0129183197000801.

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Polymers in high density 2D melts are believed to segregate into compact disks. This is in contrast to the entanglement and interpenetration characteristic of 3D melts. We investigate this problem using the two-space algorithm, which is both a Cellular Automaton and a Monte Carlo algorithm for polymer structure and dynamics. Our simulations of high density melts in 2D show that contrary to expectations polymers do not completely segregate at high density — there is significant interpenetration. We show that the characteristic size of a polymer in the high density limit is intermediate between the size of a compact disk and a random walk. We then introduce a "shape factor" that measures the ratio of the polymer circumference squared to the area. The shape factor increases with increasing melt density, clearly indicating the observed interpenetration.
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Chremos, Alexandros, Cheol Jeong, and Jack F. Douglas. "Influence of polymer architectures on diffusion in unentangled polymer melts." Soft Matter 13, no. 34 (2017): 5778–84. http://dx.doi.org/10.1039/c7sm01018d.

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Molecular dynamics simulations of polymer melts composed of polymers of different branching complexity suggests that the average polymer shape and hydrodynamic radius are important for the understanding of the polymer diffusion, as in polymer solutions.
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Zechner, Markus, Torsten Clemens, Ajay Suri, and Mukul M. Sharma. "Simulation of Polymer Injection Under Fracturing Conditions—An Injectivity Pilot in the Matzen Field, Austria." SPE Reservoir Evaluation & Engineering 18, no. 02 (March 23, 2015): 236–49. http://dx.doi.org/10.2118/169043-pa.

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Summary Polymer flooding leads to enhanced oil recovery by accelerating oil production and improving sweep efficiency. However, because of the higher viscosity, the injectivity of polymer solutions is of some concern and is important to understand to predict incremental oil recoveries. Achieving high polymer-injection rates is required to increase oil-production rates. In the field test performed in the Matzen field (Austria), polyacrylamide polymers were injected for the past 2 years. Coreflood experiments with these polymers showed a significant increase in apparent viscosity because of the viscoelastic properties of the polymer solutions. Also, severe degradation of the polymer solution at high flow velocities was detected. In addition to coreflood experiments, flow experiments through fractures were performed. In these experiments, shear thinning and limited degradation of the polymer solution were observed and quantified. Detailed polymer-injection simulations were conducted that included complex polymer rheology in the fractures and the matrix. The reservoir stress changes and their effects on the fractures were also taken into account as a result of cold-polymer injection. The results of the simulations matched the field data both for waterfloods and polymer-test floods. The simulations revealed two distinct phases during the injection of the polyacrylamide-polymer solution: Injection under matrix conditions in an early phase resulting in severe degradation of the polymers Injection under fracturing conditions after the formation parting pressure is reached, leading to limited degradation of the polymers The calibrated model was used to investigate the impact of polymer rheology and particle plugging on injectivity and fracture growth. The results of the field test and the simulations indicate that screening of fields for polyacrylamide-polymer projects needs to include geomechanical properties of the reservoir sand and cap/base rock in addition to the conventional parameters used in screening such as oil viscosity, water salinity, reservoir temperature, and reservoir permeability.
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Watanabe, Takeshi, and Toshiyuki Gotoh. "Hybrid Eulerian–Lagrangian simulations for polymer–turbulence interactions." Journal of Fluid Mechanics 717 (February 1, 2013): 535–75. http://dx.doi.org/10.1017/jfm.2012.595.

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AbstractThe effects of polymer additives on decaying isotropic turbulence are numerically investigated using a hybrid approach consisting of Brownian dynamics simulations for an enormous number of dumbbells (of the order of 10 billion,$O(1{0}^{10} )$) and direct numerical simulations of turbulence making full use of large-scale parallel computations. Reduction of the energy dissipation rate and modification of the kinetic energy spectrum in the dissipation range scale were observed when the reaction term due to the polymer additives was incorporated into the equation of motion for the solvent fluid. An increase in the polymer concentration or Weissenberg number${W}_{i} $yielded significant modifications of the turbulence statistics at small scales, such as a suppression of the local energy dissipation fluctuations. A power-law decay of the kinetic energy spectrum$E(k, t)\sim {k}^{- 4. 7} $was observed in the wavenumber range below the Kolmogorov length scale when${W}_{i} = 25$. The generation of intense vortices was suppressed by the polymer additives, consistent with previous studies using the constitutive equations. The field structures of the trace of the polymer stress depended on the intensity of its fluctuation: sheet-like structures were observed for the intermediate intensity region and filamentary structures were observed for the intense region. The results obtained with few polymers and large replicas could approximate those with many polymers and smaller replicas as far as the large-scale statistics were concerned.
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Halun, Joanna, Pawel Karbowniczek, Piotr Kuterba, and Zoriana Danel. "Investigation of Ring and Star Polymers in Confined Geometries: Theory and Simulations." Entropy 23, no. 2 (February 19, 2021): 242. http://dx.doi.org/10.3390/e23020242.

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The calculations of the dimensionless layer monomer density profiles for a dilute solution of phantom ideal ring polymer chains and star polymers with f=4 arms in a Θ-solvent confined in a slit geometry of two parallel walls with repulsive surfaces and for the mixed case of one repulsive and the other inert surface were performed. Furthermore, taking into account the Derjaguin approximation, the dimensionless layer monomer density profiles for phantom ideal ring polymer chains and star polymers immersed in a solution of big colloidal particles with different adsorbing or repelling properties with respect to polymers were calculated. The density-force relation for the above-mentioned cases was analyzed, and the universal amplitude ratio B was obtained. Taking into account the small sphere expansion allowed obtaining the monomer density profiles for a dilute solution of phantom ideal ring polymers immersed in a solution of small spherical particles, or nano-particles of finite size, which are much smaller than the polymer size and the other characteristic mesoscopic length of the system. We performed molecular dynamics simulations of a dilute solution of linear, ring, and star-shaped polymers with N=300, 300 (360), and 1201 (4 × 300 + 1-star polymer with four arms) beads accordingly. The obtained analytical and numerical results for phantom ring and star polymers are compared with the results for linear polymer chains in confined geometries.
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Kim, Taehyung, Kyoungsei Choi, and Won Ho Jo. "A Stochastic Dynamics Simulation of Viscoelastic Properties of Polymer Blends: Intermolecular Interaction Effects." Journal of Polymer Engineering 18, no. 1-2 (March 1, 1998): 1–16. http://dx.doi.org/10.1515/polyeng-1998-1-203.

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Abstract Stochastic dynamics simulations were performed to investigate the viscoelastic properties of polymer blends. In this simulation, three model systems with different intermolecular interactions are used to examine the effect of intermolecular interaction on the viscoelastic properties of polymer blends. Structural information such as the radius of gyration, orientation factor and radial distribution function of polymers is calculated from computer simulations as a function of shear rate and then is related to simulated viscoelastic properties of polymer blends. The effect of intermolecular interaction on the viscosity becomes different depending upon the magnitude of shear rate. At lower shear rate regions, more attractive intermolecular interaction results in lower viscosity due to chain stretching. But, at higher shear rate regions, more attractive interaction results in higher viscosity due to more dense packing of chains induced by the intermolecular attraction.
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Grest, Gary S., Martin-D. Lacasse, and Michael Murat. "Molecular-Dynamics Simulations of Polymer Surfaces and Interfaces." MRS Bulletin 22, no. 1 (January 1997): 27–31. http://dx.doi.org/10.1557/s0883769400032309.

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From a single chain in a dilute solution to an entangled polymer melt, from bulk systems to more complex interfacial problems, computer simulations have played a critical role not only in testing the basic assumptions of various theoretical models but also in interpreting experimental results. Early computer simulations of polymers were mostly carried out on a lattice using Monte Carlo methods. This approach has led to significant progress in recent years and will continue to do so in many areas. In some cases however, for example in the study of shear, lattice models have serious limitations. For this reason and also due to the availability of more powerful computers, continuum, off-lattice polymer models have recently become popular. In this article, we review some of the recent progress in studying polymers at surfaces and interfaces using continuum models.
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Chremos, Alexandros, and Jack F. Douglas. "Influence of Branching on the Configurational and Dynamical Properties of Entangled Polymer Melts." Polymers 11, no. 6 (June 14, 2019): 1045. http://dx.doi.org/10.3390/polym11061045.

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We probe the influence of branching on the configurational, packing, and density correlation function properties of polymer melts of linear and star polymers, with emphasis on molecular masses larger than the entanglement molecular mass of linear chains. In particular, we calculate the conformational properties of these polymers, such as the hydrodynamic radius R h , packing length p, pair correlation function g ( r ) , and polymer center of mass self-diffusion coefficient, D, with the use of coarse-grained molecular dynamics simulations. Our simulation results reproduce the phenomenology of simulated linear and branched polymers, and we attempt to understand our observations based on a combination of hydrodynamic and thermodynamic modeling. We introduce a model of “entanglement” phenomenon in high molecular mass polymers that assumes polymers can viewed in a coarse-grained sense as “soft” particles and, correspondingly, we model the emergence of heterogeneous dynamics in polymeric glass-forming liquids to occur in a fashion similar to glass-forming liquids in which the molecules have soft repulsive interactions. Based on this novel perspective of polymer melt dynamics, we propose a functional form for D that can describe our simulation results for both star and linear polymers, covering both the unentangled to entangled polymer melt regimes.
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Dissertations / Theses on the topic "Polymer simulations"

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Barakos, George. "Viscoelastic simulations in polymer processing." Thesis, University of Ottawa (Canada), 1994. http://hdl.handle.net/10393/6497.

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The scope of this thesis is the mathematical modelling and the numerical simulation of polymer processing. In recent years there has been considerable progress in understanding and modelling phenomena related to flow of polymer melts through polymer processing machinery. Much of the progress is due to the numerical solution of integral-type constitutive equations relating stress and deformation and representing the fading memory of these fluids. In this direction, an integral constitutive equation of the K-BKZ type has been used for simulating the extrusion of a Low-Density Polyethylene melt (IUPAC LDPE sample A). The influence of temperature has also been examined by performing a complete non-isothermal flow simulation. In addition, simulations have been performed for the well-known phenomenon of extrudate bending, when extrusion is performed through a flat die with walls kept at different temperatures. The simulations reveal that the combination of viscous and elastic phenomena result in a significant swelling of the extrudate characterized by a profound asymmetry. Finally, a comparison has been performed of different polyethylene melts based on the predictions of the model used. The results reveal the intense viscoelastic character of the LDPE and show clearly the importance of viscoelasticity in polymer processing. Moreover, they give a wealth of information about the influence of material properties on polymer behaviour during processing especially as far as vortex growth and extrudate swell diameter are concerned. (Abstract shortened by UMI.)
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Chakraborty, S. "Structural, dynamical properties of polymers and polymer composites from multiscale simulations." Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2016. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2072.

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Consiglio, Armando. "Molecular dynamics simulations of conducting polymer nanocomposites." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2019. http://amslaurea.unibo.it/18454/.

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Among the conducting polymers, poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) is one of the most used materials in the field of bioelectronics due to its biocompatibility, chemical stability and high electronic as well as ionic charge transport mobilities. Despite many experimental findings, a microscopic understanding of the materials electronic properties is currently elusive; the main reason is the lack of structural atomistic data of the polymer blend, that is, difficult to obtain because of the disordered and nano-crystalline morphology. In this thesis work we develop and use Molecular Dynamics based methods to simulate the structure of PEDOT:PSS in presence of an interface, investigating how a surface and some physical quantities (temperature, water content and electric charge on PEDOT oligomers) would introduce order to the evolving structure, and pointing out the differences between interfacial and bulk behaviour. The results obtained by computer simulations are used to estimate experimentally accessible parameters and to compare them with already existing experimental data.
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Vliet, Johannes Henricus van. "Monte Carlo simulations of confined polymer systems." [S.l. : [Groningen : s.n.] ; University Library Groningen] [Host], 1991. http://irs.ub.rug.nl/ppn/293041210.

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Galuschko, André. "Molecular dynamics simulations of sheared polymer brushes." Strasbourg, 2010. https://publication-theses.unistra.fr/public/theses_doctorat/2010/GALUSCHKO_Andre_2010.pdf.

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Erguney, Fatih M. "COARSE-GRAINED MC SIMULATIONS OF POLYMER NANOCOMPOSITES." University of Akron / OhioLINK, 2007. http://rave.ohiolink.edu/etdc/view?acc_num=akron1176404164.

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Drewniak, Marta. "Computer Simulations of Dilute Polymer Solutions: Chain Overlaps and Entanglements." Thesis, University of North Texas, 1996. https://digital.library.unt.edu/ark:/67531/metadc278086/.

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Chain conformations and the presence of chain overlaps and entanglements in dilute polymer solutions have been analyzed. The fundamental problem of existence of chain overlaps in dilute solutions is related to the drag reduction phenomenon (DR). Even though DR occurs in solutions with the concentration of only few parts per million (ppm), some theories suggest that entanglements may play an important role in DR mechanism. Brownian dynamics technique have been used to perform simulations of dilute polymer solutions at rest and under shear flow. A measure of interchain contacts and two different measures of entanglements have been devised to evaluate the structure of polymer chains in solution. Simulation results have shown that overlaps and entanglements do exist in static dilute solutions as well as in solutions under shear flow. The effect of solution concentration, shear rate and molecular mass have been examined. In agreement with the solvation theory of DR mechanism, simulation results have demonstrated the importance of polymer + polymer interactions in dilute solutions.
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Eichinger, David Albert. "Non-Lattice Monte Carlo Simulations of Polymer Motion." W&M ScholarWorks, 1989. https://scholarworks.wm.edu/etd/1539625515.

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Ethier, Jeffrey. "Molecular Dynamics Simulations of Adsorbed Polymer-Grafted Nanoparticles." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1555426585455568.

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Karasawa, Naoki Goddard William A. Goddard William A. "Simulations of polymer crystals : new methods and applications /." Diss., Pasadena, Calif. : California Institute of Technology, 1992. http://resolver.caltech.edu/CaltechETD:etd-08062007-104316.

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Books on the topic "Polymer simulations"

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Lin, Y. H. Polymer viscoelasticity: Basics, molecular theories, experiments, and simulations. 2nd ed. New Jersey: World Scientific, 2010.

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Alt, W. Polymer and Cell Dynamics: Multiscale Modeling and Numerical Simulations. Basel: Birkhäuser Basel, 2003.

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1944-, Binder K., ed. Monte Carlo and molecular dynamics simulations in polymer sciences. Oxford: Oxford University Press, 1995.

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1944-, Binder K., ed. Monte Carlo and molecular dynamics simulations in polymer science. New York: Oxford University Press, 1995.

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NATO, Advanced Research Workshop on Computational Methods for Polymers and Liquid Crystalline Polymers (2003 Erice Italy). Computer simulations of liquid crystals and polymers. Dordrecht: Kluwer Academic Publishers, 2005.

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Paolo, Pasini, Žumer Slobodan, and Zannoni Claudio, eds. Computer simulations of liquid crystals and polymers. Dordrecht: Kluwer Academic Publishers, 2005.

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P, Hernández-Ortiz Juan, ed. Polymer processing: Modeling and simulation. Munich: Hanser Publishers, 2006.

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A, Colbourn E., ed. Computer simulation of polymers. Essex, England: Longman Scientific & Technical, 1993.

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J, Roe R., and American Chemical Society. Division of Polymer Chemistry., eds. Computer simulation of polymers. Englewood Cliffs, N.J: Prentice Hall, 1991.

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Hossain, Mokarram. Modelling and computation of polymer curing: Modellierung und Simulation der Aushärtung von Polymeren. Erlangen: [Univ. Erlangen-Nürnberg, Lehrstuhl für Techn. Mechanik], 2010.

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Book chapters on the topic "Polymer simulations"

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Baumgärtner, A. "Simulations of Polymer Models." In Applications of the Monte Carlo Method in Statistical Physics, 145–80. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-51703-7_5.

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van Dijk, Menno A., and André Wakker. "Computer Simulations." In Concepts in Polymer Thermodynamics, Volume II, 125–43. Boca Raton: CRC Press, 2023. http://dx.doi.org/10.1201/9781003421306-5.

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Kremer, Kurt. "Multiscale Aspects of Polymer Simulations." In Multiscale Modelling and Simulation, 105–19. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-642-18756-8_7.

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Girard, Séverine, and Florian Müller-Plathe. "Coarse-Graining in Polymer Simulations." In Novel Methods in Soft Matter Simulations, 327–56. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-540-39895-0_11.

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Kremer, K., G. S. Grest, and B. Dünweg. "Computer Simulations for Polymer Dynamics." In Springer Proceedings in Physics, 85–98. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-76382-3_8.

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Saba, Maria Ilenia, and Alessandro Mattoni. "Simulations of Oxide/Polymer Hybrids." In Encyclopedia of Nanotechnology, 1–13. Dordrecht: Springer Netherlands, 2015. http://dx.doi.org/10.1007/978-94-007-6178-0_100934-1.

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Baumgärtner, A. "Simulations of Restricted Polymer Diffusion." In Springer Proceedings in Physics, 170–83. Berlin, Heidelberg: Springer Berlin Heidelberg, 1988. http://dx.doi.org/10.1007/978-3-642-93380-6_21.

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Saba, Maria Ilenia, and Alessandro Mattoni. "Simulations of Oxide/Polymer Hybrids." In Encyclopedia of Nanotechnology, 3696–707. Dordrecht: Springer Netherlands, 2016. http://dx.doi.org/10.1007/978-94-017-9780-1_100934.

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He, Xuehao, Xuejin Li, Peng Chen, and Haojun Liang. "Dynamics Simulations of Microphase Separation in Block Copolymers." In Polymer Morphology, 283–98. Hoboken, NJ, USA: John Wiley & Sons, Inc, 2016. http://dx.doi.org/10.1002/9781118892756.ch15.

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Brostow, Witold. "Computer simulations." In Mechanical and Thermophysical Properties of Polymer Liquid Crystals, 495–510. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5799-9_15.

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Conference papers on the topic "Polymer simulations"

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Feigl, Kathleen, and Deepthika C. Senaratne. "Calculation of Polymer Flow Using Micro-Macro Simulations." In ASME 2004 International Mechanical Engineering Congress and Exposition. ASMEDC, 2004. http://dx.doi.org/10.1115/imece2004-61575.

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A micro-macro simulation algorithm for the calculation of polymeric flow is developed and implemented. The algorithm couples standard finite element techniques to compute velocity and pressure fields with stochastic simulation techniques to compute polymer stress from simulated polymer dynamics. The polymer stress is computed using a microscopic-based rheological model which combines aspects of network and reptation theory with aspects of continuum mechanics. The model dynamics include two Gaussian stochastic processes each of which is destroyed and regenerated according to a survival time randomly generated from the material’s relaxation spectrum. The Eulerian form of the evolution equations for the polymer configurations are spatially discretized using the discontinuous Galerkin method. The algorithm is tested on benchmark contraction domains for a polyisobutylene (PIB) solution. In particular, the flow in the abrupt die entry domain is simulated and the simulation results are compared with experimental data. The results exhibit the correct qualitative behavior of the polymer and agree well with the experimental data.
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Lawrence, G. E., A. Saigal, M. A. Zimmerman, R. Greif, and Y. Duan. "Examining Multiaxial Impact Behavior of Polymer Materials." In ASME 1999 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1999. http://dx.doi.org/10.1115/imece1999-1198.

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Abstract The analysis of multiaxial impact of polymer disks is considered. The calculation of impact displacements and stresses is provided. Finite element simulation results are compared to experimental data. The results from simulations of various impact velocity and mass are given for a constant disk thickness. Results from simulations of various disk thickness for constant impact mass and velocity are shown as well. The plasticity failure model used in FEA simulation of impact is quantified for the application with the tested polymers. It is shown that strain rate material dependence is an important factor in accurately modeling impact response of polymers.
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Pietropaolo, Adriana, and Tamaki Nakano. "Helical Polymer Switching Using Molecular Simulations." In Proceedings of the International Symposium on Science Explored by Ultra Slow Muon (USM2013). Journal of the Physical Society of Japan, 2014. http://dx.doi.org/10.7566/jpscp.2.010309.

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Yang, Zhiqiao. "Molecular Dynamics Simulations Of Polymer Brushes." In 2021 6th International Symposium on Computer and Information Processing Technology (ISCIPT). IEEE, 2021. http://dx.doi.org/10.1109/iscipt53667.2021.00140.

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Henry, Asegun, and Gang Chen. "Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations." In ASME 2008 3rd Energy Nanotechnology International Conference collocated with the Heat Transfer, Fluids Engineering, and Energy Sustainability Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/enic2008-53006.

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We used molecular dynamics simulations to calculate the thermal conductivity of polyethylene chains, by employing the widely used Green-Kubo formula. The simulations use the AIREBO potential and employ periodic boundary conditions to mimic the dynamics of an infinite chain. In this limiting case, we observed that when the simulation domain is large enough the thermal conductivity diverges. The results suggest that single polymer chains intrinsically have high thermal conductivity. Although polymers are generally known to have low thermal conductivity, our observation of divergent thermal conductivity in a single chain suggests that high thermal conductivity polymer materials can be engineered, which would be of interest to a wide range of applications.
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Li, Z., R. M. Dean, H. Lashgari, H. Luo, J. W. Driver, W. Winoto, G. A. Pope, et al. "Recent Advances in Modeling Polymer Flooding." In SPE Improved Oil Recovery Conference. SPE, 2024. http://dx.doi.org/10.2118/218219-ms.

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Abstract New and improved physical property models have been added to the UTCHEM reservoir simulator to accommodate a broader range of polymer flooding applications and to improve its predictive capabilities. Accurate simulations of the chemistry and physics of polymer flooding are needed to design and optimize a polymer flood including the selection of the best polymer to use for specific reservoir conditions. The new polymer viscosity model implemented in UTCHEM can be used to calculate polymer viscosity more accurately as a function of polymer concentration, shear rate, salinity and hardness, temperature, and intrinsic viscosity. The new model is based on extensive polymer viscosity and rheological measurements. The improved polymer rheology is important for more reliable predictions of polymer injectivity and reservoir sweep. A hydrolysis model has been added to UTCHEM to aid in the selection of polymers as a function of temperature, brine composition and pH. A new cation exchange model that includes hydrolyzed polyacrylamide has been implemented to account for the effect of different cations in the brine on the polymer properties as a function of the degree of hydrolysis. The inaccessible pore volume model has been modified to include the exclusion of large polymer molecules from pores below a certain size in addition to the effect of polymer size on the velocity of the polymer molecules within the pores that are large enough for the polymer to enter. The new inaccessible pore volume model serves as a useful tool for selecting reservoir- compatible polymers and improving the accuracy of the simulations. Extensive high-quality lab data were used to validate the new models. Simulation cases were built to illustrate how the models can be used to upscale lab results to field scale.
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Mandal, A., S. P. Singh, and R. Prasad. "Fiber Pull-Out Strength of Single-Walled Carbon Nanotube Reinforced Polypropylene (PP) Composite Using Molecular Dynamics Simulation." In ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-63810.

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Polymer crystallization has been studied to explore the bulk behavior of polymers and polymeric materials. Computer simulation has been widely used as a powerful tool for investigating the microscopic behavior of materials. Here a similar attempt has been made to investigate, how the polymer chains interact with single walled carbon nanotube (SWCNT). The physical interaction of polymer and CNT has been established. With computer simulation, the physical interactions have been examined in terms of pull-out strengths of reinforcement. All the simulations are performed in full atom configuration with DREIDING potential for both the polymer and the nanotube. Isothermal crystallization process is modeled with NVT ensemble at room temperature and atmospheric pressure. During initial relaxation process, the adsorption and orientation of polymer chain is observed and the total interaction energy of composite is minimized. Non-bond van der Waals interactions between the polymer and CNT are the main contributor for the adsorption and orientation of polymer. This aspect is explored in the paper, for its subsequent use in nano-composites with a large number of polymer chains. Finally the pull-out effect of the nanotube is simulated and the fiber pull-out phenomenon is examined in detail.
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Yuan, Changli, Mojdeh Delshad, and Mary Fanett Wheeler. "Parallel Simulations of Commercial-Scale Polymer Floods." In SPE Western Regional Meeting. Society of Petroleum Engineers, 2010. http://dx.doi.org/10.2118/132441-ms.

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NALE, ANIKET ARUN, Rohit K. Maurya, Nagaraju Soma, and Zubair Mohammed. "Modelling of Polymer Suction Tube through Simulations." In International Conference on Automotive Materials and Manufacturing AMM 2023. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 2023. http://dx.doi.org/10.4271/2023-28-1307.

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<div class="section abstract"><div class="htmlview paragraph">The oil is picked up from the oil sump and transferred to the pump housing via a suction tube at the desired rate. A strainer is fitted to the end of the suction tube to filter out any dust or debris that may be present. Steel tubes and wire mesh strainers are used to make the current suction tube. Suction tube design shouldn't have an excessively long inlet suction that would make the suction tube's pressure insufficient to suck the oil from sump. Additionally, the pump's suction side air leak or low temperature-induced low oil viscosity prevents the pump from priming. This paper will examine suction tube design analysis and compared the development of steel and polymer suction tube concepts. The lightweight polymer suction tube with respect to fluid dynamics aspects is compared with conventional wire mesh. Extreme temperature analysis of polymer suction tubes will be compared to baseline steel tubes for suction flow, the impact of mesh area, pressure drop, and temperature parameters, and findings will be presented. The flow performance of polymer suction tubes was found to be substantially above that of steel wire mesh suction tubes. Due to the decreased opening area of an all-polymer suction tube, the average pressure drop is larger, and pressure decreases in the suction tube have an impact on the pump's filling speed. Compared to steel suction tubes, polymer suction tubes are lighter and cheaper, easier to manufacture, need fewer parts, and have higher reliability.</div></div>
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Evangelou, Nikolaos, Grigorios Megariotis, Aristotelis P. Sgouros, Georgios G. Vogiatzis, Nikolaos A. Romanos, and Doros N. Theodorou. "Coarse-grained simulations of bidisperse polymer melts." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2020. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0047764.

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Reports on the topic "Polymer simulations"

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Goldman, Nir, and Matt P. Kroonblawd. Accelerated Quantum Simulations of Polymer Aging and Degradation. Office of Scientific and Technical Information (OSTI), March 2019. http://dx.doi.org/10.2172/1544969.

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Aursjø, Olav, Aksel Hiorth, Alexey Khrulenko, and Oddbjørn Mathias Nødland. Polymer flooding: Simulation Upscaling Workflow. University of Stavanger, November 2021. http://dx.doi.org/10.31265/usps.203.

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There are many issues to consider when implementing polymer flooding offshore. On the practical side one must handle large volumes of polymer in a cost-efficient manner, and it is crucial that the injected polymer solutions maintain their desired rheological properties during transit from surface facilities and into the reservoir. On the other hand, to predict polymer flow in the reservoir, one must conduct simulations to find out which of the mechanisms observed at the pore and core scales are important for field behavior. This report focuses on theoretical aspects relevant for upscaling of polymer flooding. To this end, several numerical tools have been developed. In principle, the range of length scales covered by these tools is extremely wide: from the nm (10-9 m) to the mm (10-3 m) range, all the way up to the m and km range. However, practical limitations require the use of other tools as well, as described in the following paragraphs. The simulator BADChIMP is a pore-scale computational fluid dynamics (CFD) solver based on the Lattice Boltzmann method. At the pore scale, fluid flow is described by classical laws of nature. To a large extent, pore scale simulations can therefore be viewed as numerical experiments, and they have great potential to foster understanding of the detailed physics of polymer flooding. While valid across length scales, pore scale models require a high numerical resolution, and, subsequently, large computational resources. To model laboratory experiments, the NIORC has, through project 1.1.1 DOUCS, developed IORCoreSim. This simulator includes a comprehensive model for polymer rheological behavior (Lohne A. , Stavland, Åsen, Aursjø, & Hiorth, 2021). The model is valid at all continuum scales; however, the simulator implementation is not able to handle very large field cases, only smaller sector scale systems. To capture polymer behavior at the full field scale, simulators designed for that specific purpose must be used. One practical problem is therefore: How can we utilize the state-of-the-art polymer model, only found in IORCoreSim, as a tool to decrease the uncertainty in full field forecasts? To address this question, we suggest several strategies for how to combine different numerical tools. In the Methodological Approach section, we briefly discuss the more general issue of linking different scales and simulators. In the Validation section, we present two case studies demonstrating the proposed strategies and workflows.
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Brennan, John K., and Jan Andzelm. Viscoelastic Properties of Polymer Systems From Dissipative Particle Dynamics Simulations. Fort Belvoir, VA: Defense Technical Information Center, November 2008. http://dx.doi.org/10.21236/ada497555.

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Schunk, Peter Randall, William P. King, Amy Cha-Tien Sun, and Harry D. Rowland. Simulations of non-uniform embossing:the effect of asymmetric neighbor cavities on polymer flow during nanoimprint lithography. Office of Scientific and Technical Information (OSTI), August 2007. http://dx.doi.org/10.2172/913532.

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Pisani, William, Dane Wedgeworth, Michael Roth, John Newman, and Manoj Shukla. Exploration of two polymer nanocomposite structure-property relationships facilitated by molecular dynamics simulation and multiscale modeling. Engineer Research and Development Center (U.S.), March 2023. http://dx.doi.org/10.21079/11681/46713.

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Polyamide 6 (PA6) is a semi-crystalline thermoplastic used in many engineering applications due to good strength, stiffness, mechanical damping, wear/abrasion resistance, and excellent performance-to-cost ratio. In this report, two structure-property relationships were explored. First, carbon nanotubes (CNT) and graphene (G) were used as reinforcement molecules in simulated and experimentally prepared PA6 matrices to improve the overall mechanical properties. Molecular dynamics (MD) simulations with INTERFACE and reactive INTERFACE force fields (IFF and IFF-R) were used to predict bulk and Young's moduli of amorphous PA6-CNT/G nanocomposites as a function of CNT/G loading. The predicted values of Young's modulus agree moderately well with the experimental values. Second, the effect of crystallinity and crystal form (α/γ) on mechanical properties of semi-crystalline PA6 was investigated via a multiscale simulation approach. The National Aeronautics and Space Administration, Glenn Research Center's micromechanics software was used to facilitate the multiscale modeling. The inputs to the multiscale model were the elastic moduli of amorphous PA6 as predicted via MD and calculated stiffness matrices from the literature of the PA6 α and γ crystal forms. The predicted Young's and shear moduli compared well with experiment.
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Wang, Hao, Milad Salemi, Jiaqi Chen, P. N. Balaguru, Jinhao Liang, and Ning Xie. DTPH56-15H-CAP04L An Inorganic Composite Coating for Pipeline Rehabilitation and Corrosion Protection. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), December 2018. http://dx.doi.org/10.55274/r0011991.

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The project aims to address the need for an inorganic coating composite for corrosion protection of pipelines in an aggressive environment. The inorganic coating does not generate CO2 emission or volatile organic content (VOC). Inorganic coatings are frequently used in the construction industry as anti-corrosion coatings, which are effective, chemically inert, hard, and thermally stable. In this study, microfiber reinforcement and Nano-modification were used to improve the performance of the inorganic coating system. The research work integrates both laboratory testing and numerical simulations. The major tasks conducted are 1) development of an inorganic coating with Nano modification; 2) accelerated corrosion testing; 3) durability and adhesion strength testing; 4) shear testing of coating with carbon fiber reinforced polymer (CFRP), and 5) analytical study of composite repair system of the pipeline.
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THOMPSON, AIDAN P. Molecular Dynamics Simulation of Polymer Dissolution. Office of Scientific and Technical Information (OSTI), February 2003. http://dx.doi.org/10.2172/808631.

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Muthukumar, Murugappan, and C. Y. Kong. Simulation of Polymer Translocation through Protein Channels. Fort Belvoir, VA: Defense Technical Information Center, September 2005. http://dx.doi.org/10.21236/ada437798.

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Balazs, A. C. Computer simulations for the adsorption of polymers onto surfaces. Office of Scientific and Technical Information (OSTI), January 1993. http://dx.doi.org/10.2172/6391801.

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Balazs, A. C. Computer simulations for the adsorption of polymers onto surfaces. Office of Scientific and Technical Information (OSTI), January 1992. http://dx.doi.org/10.2172/7305961.

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