Relevant bibliographies by topics / Polymer simulations / Dissertations / Theses
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Dissertations / Theses on the topic 'Polymer simulations'

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Published: 25 May 2024

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1

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 (
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2

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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3

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 devel
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4

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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5

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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6

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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7

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
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8

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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9

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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10

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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11

Patel, Reena R. "Molecular dynamics simulations of polymer nanocomposites containing polyhedral oligomeric silsesquioxanes." MSSTATE, 2004. http://sun.library.msstate.edu/ETD-db/theses/available/etd-04082004-135524/.

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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
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12

Aung, Pyie Phyo. "Monte Carlo Simulations of charge Transport in Organic Semiconductors." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1418272111.

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13

Kamerlin, Natasha. "Computer Simulations of Polymer Gels : Structure, Dynamics, and Deformation." Doctoral thesis, Uppsala universitet, Fysikalisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-332575.

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This thesis presents the results of computer simulation studies of the structure, dynamics, and deformation of cross-linked polymer gels. Obtaining a fundamental understanding of the interrelation between the detailed structure and the properties of polymer gels is a challenge and a key issue towards designing materials for specific purposes. A new off-lattice method for constructing a closed network is presented that is free from defects, such as looping chains and dangling ends. Using these model networks in Brownian dynamics simulations, I show results for the structure and dynamics of bulk
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14

Durand, Manuel. "Molecular dynamics simulations of oligomer diffusion in polymer melts." Strasbourg, 2010. http://www.theses.fr/2010STRA6123.

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Cette thèse s’inscrit dans le cadre du programme de recherche COPOLA (“COmposite POlymer Ageing”) du CNRS. La dynamique de chaînes courtes dans des systèmes composés de chaînes homologues (système monodisperse) et dans une matrice composée de chaînes beaucoup plus longues et enchevêtrées (système polydisperse) est étudiée de façon systématique par simulation de la dynamique moléculaire. Deux modèles gros-grains génériques de type bille-ressort sont étudiés : le modèle de chaînes flexibles et celui des chaînes semi-flexibles. Les effets de la longueur de chaîne, entre N = 1 et N = 64 monomères
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15

Borglum, Joshua Christopher. "Numerical Simulations of Electrohydrodynamic Evolution of Thin Polymer Films." Thesis, North Dakota State University, 2015. https://hdl.handle.net/10365/27736.

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Recently developed needleless electrospinning and electrolithography are two successful techniques that have been utilized extensively for low-cost, scalable, and continuous nano-fabrication. Rational understanding of the electrohydrodynamic principles underneath these nano-manufacturing methods is crucial to fabrication of continuous nanofibers and patterned thin films. This research project is to formulate robust, high-efficiency finite-difference Fourier spectral methods to simulate the electrohydrodynamic evolution of thin polymer films. Two thin-film models were considered and refined. Th
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16

Blonski, Slawomir. "Computer Simulations of Mechanical Behavior of Polymer Liquid Crystals." Thesis, University of North Texas, 1991. https://digital.library.unt.edu/ark:/67531/metadc332725/.

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In this dissertation molecular dynamics simulations of behavior of polymer liquid crystals (PLC's) under tensile deformation have been performed. PLC's composed of random or block copolymers of rigid and flexible segments have been studies. Systems of fully flexible chains have been simulated for comparison. Stress-strain relations and fracture mechanics have been investigated.
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17

Wagner, Lukas. "Simulations of fluid and polymer dynamics with discrete methods /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487935125881663.

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18

Meleshko, Glib. "Polymer-drug delivery : combining computer simulations and experimental techniques." Thesis, Cardiff University, 2015. http://orca.cf.ac.uk/78537/.

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The conformation that polymer-drug conjugates form in solution have a significant effect on properties that are important for designing of drug delivery systems. For N-(2- hydroxypropyl)methacrylamide (HPMA) copolymer conjugates it is known that aggregation number, size and shape affect the rate at which a drug is enzymatically cleaved from the polymer backbone. Investigation of conformational properties could lead to creation of polymeric systems with the ability to keep drug levels at biologically active and safe concentrations for desired period of time. This project is focused on establish
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19

MANCA, FABIO. "The elastic behavior of polymer chains: theory and simulations." Doctoral thesis, Università degli Studi di Cagliari, 2013. http://hdl.handle.net/11584/266126.

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This thesis provides a picture on the thermo-elastic behavior of polymer molecules with biological relevance. In particular, this essay deals with the thermo-elasticity of single polymer molecules subjected to uniform stretching (generated by an applied force) or non-uniform stretching (generated by an external field). Analytical expressions and molecular dynamics simulations are elaborated considering some generalizations of the freely-jointed chain (FJC) and the worm-like chain (WLC) models. The analytical theory, based on classical statistical mechanics, allows a rigorous mathematical trea
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20

Khanal, Kiran. "Monte Carlo simulations to study the effect of chain stiffness on static, dynamic, and equation-of-state properties of polymer melts." Akron, OH : University of Akron, 2009. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=akron1251402309.

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Thesis (M.S.)--University of Akron, Dept. of Physics, 2009.<br>"August, 2009." Title from electronic thesis title page (viewed 10/21/2009) Advisor, Jutta Luettmer-Strathmann; Committee members, Alper Buldum, Ben Yu-Kuang Hu; Department Chair, Robert R. Mallik; Dean of the College, Chand Midha; Dean of the Graduate School, George R. Newkome. Includes bibliographical references.
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21

Düchs, Dominik. "Field theories for copolymer blends self consistent approaches and Monte Carlo simulations /." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=967589339.

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22

Vliet, Roland Edward van. "Polymer-solvent liquid-liquid phase separation thermodynamics, simulations & applications /." [Amsterdam : Amsterdam : Instituut voor Technische Scheikunde, Universiteit van Amsterdam] ; Universiteit van Amsterdam [Host], 2002. http://dare.uva.nl/document/64948.

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23

De, Joannis Jason. "Equilibrium properties of polymer solutions at surfaces Monte Carlo simulations /." [Florida] : State University System of Florida, 2000. http://etd.fcla.edu/etd/uf/2000/ane5947/dissertation%5Fdone.pdf.

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Thesis (Ph. D.)--University of Florida, 2000.<br>Title from first page of PDF file. Document formatted into pages; contains ix, 242 p.; also contains graphics. Vita. Includes bibliographical references (p. 232-241).
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24

Hamm, Marc. "Dynamic mean field simulations of liquid crystalline and amorphous (co)polymers : building a model for polymer joining." Thesis, University of Cambridge, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.619528.

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25

Patel, Pritesh A. "POLYELECTROLYTE MULTILAYERS: SIMULATIONS, EXPERIMENTS, AND APPLICATIONS IN BIOMINERALIZATION." Case Western Reserve University School of Graduate Studies / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=case1193430461.

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26

Tretyakov, Nikita. "Molecular Dynamics simulations of polymer liquids on substrates of different topography." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2012. http://hdl.handle.net/11858/00-1735-0000-000D-F67D-3.

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27

Rosenthal, Lasse [Verfasser]. "Kinetic Monte Carlo Simulations of Metal-Polymer Nanocomposite Formation / Lasse Rosenthal." Kiel : Universitätsbibliothek Kiel, 2013. http://d-nb.info/1042440301/34.

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28

Venkatakrishnan, Abishek. "Molecular Simulations Study of Adsorption of Polymers on Rough Surfaces." University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1427812323.

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29

Nilsson, Fritjof. "Simulations of Semi-Crystalline Polymers and Polymer Composites in order to predict Electrical, Thermal, Mechanical and Diffusion Properties." Doctoral thesis, KTH, Polymera material, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-93519.

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Several novel computer simulation models were developed for predicting electrical, mechanical, thermal and diffusion properties of materials with complex microstructures, such as composites, semi-crystalline polymers and foams. A Monte Carlo model for simulating solvent diffusion through spherulitic semicrystalline polyethylene was developed. The spherulite model, based on findings by electron microscopy, could mimic polyethylenes with crystallinities up to 64 wt%. Due to the dendritic structure of the spherulites, the diffusion was surprisingly independent of the aspect ratio of the individua
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30

Sharma, Arjun. "Molecular Dynamics Simulations of Stimuli-Responsive Polymers." ScholarWorks@UNO, 2016. http://scholarworks.uno.edu/td/2275.

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Polymers that undergo dramatic changes in structural conformations in response to numerous stimuli such as temperature, pH, electric and magnetic fields, light inten- sity, biological molecules, and solvent polarity, are known as stimuli-responsive or ”smart” polymers. There is a broad range of very promising applications of these materials in catalysis, environmental remediation, sensors or actuator systems, and as delivery systems of therapeutic agents. Researchers have been trying to mimic smart polymers based on properties of polymers found in nature such as proteins, carbohydrates and nuc
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31

Seo, Youngmi. "Structure and Dynamic Properties of Interfacially Modified Block Copolymers from Molecular Dynamics Simulations." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu1492628195548591.

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32

Alemaskin, Kirill. "ENTROPIC MEASURES OF MIXING IN APPLICATION TO POLYMER PROCESSING." Case Western Reserve University School of Graduate Studies / OhioLINK, 2004. http://rave.ohiolink.edu/etdc/view?acc_num=case1098397260.

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33

Billen, Joris. "Simulated Associating Polymer Networks." Scholarship @ Claremont, 2012. http://scholarship.claremont.edu/cgu_etd/51.

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Telechelic associating polymer networks consist of polymer chains terminated by endgroups that have a different chemical composition than the polymer backbone. When dissolved in a solution, the endgroups cluster together to form aggregates. At low temperature, a strongly connected reversible network is formed and the system behaves like a gel. Telechelic networks are of interest since they are representative for biopolymer networks (e.g. F-actin) and are widely used in medical applications (e.g. hydrogels for tissue engineering, wound dressings) and consumer products (e.g. contact lenses, pain
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34

Severin, Nikolai. "Molecular Dynamics Simulations of Polymers and Micelles at Interfaces." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 1999. http://dx.doi.org/10.18452/14449.

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Molekulardynamik (MD) Simulationen wurden an zwei verschiedenen Systemen durchgeführt: 1. Grenzfläche zwischen Polyethylen und isotaktischem Polypropylen (PE-iPP) und 2. Zylindrische Mizellen, bestehend aus Tetradecyltrimethylammoniumbromid (C14TAB), in wässriger Lösung und an Fest-Flüssig-Grenzflächen. Die allgemeinen Schwierigkeiten bei der Simulation von Grenzflächen kristalliner Polymere wurden diskutiert und eine Methode für solche Simulationen vorgeschlagen. Diese Methode wurde zur epitaxialen Kristallisation von PE auf iPP benutzt. Experimentelle Ergebnisse der epitaxialen Kristall
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35

Fahmi, Zahra. "Study of 3D genome organisation in budding yeast by heterogeneous polymer simulations." Thesis, University of Cambridge, 2019. https://www.repository.cam.ac.uk/handle/1810/287470.

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Investigating the arrangement of the packed DNA inside the nucleus has revealed the essential role of genome organisation in controlling genome function. Furthermore, genome architecture is highly dynamic and significant chromatin re-organisation occurs in response to environmental changes. However, the mechanisms that drive the 3D organisation of the genome remain largely unknown. To understand the effect of biophysical properties of chromatin on the dynamics and structure of chromosomes, I developed a 3D computational model of the nucleus of the yeast S. cerevisiae during interphase. In the
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36

Sean-Fortin, David. "Highly Driven Polymer Translocation in the Presence of External Constraints: Simulations and Theory." Thesis, Université d'Ottawa / University of Ottawa, 2017. http://hdl.handle.net/10393/35803.

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DNA sequencing via nanopore translocation was a pipedream two decades ago. Today, biotech companies are releasing commercial devices. Yet many challenges still hover around the simple concept of threading a long DNA molecule through a small nanoscopic pore with the aim of extracting the DNA’s sequence along the process. In this thesis I use computer simulations to create what are in essence virtual pro- totypes for testing design ideas for the improvement of nanopore translocation devices. These ideas are based on the general concept of modifying the average shape of the initial DNA conformat
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37

Uddin, Nasir Mohammad Capaldi Franco Farouk Bakhtier. "Modeling and simulations of carbon nanotube (CNT) dispersion in water/surfactant/polymer systems /." Philadelphia, Pa. : Drexel University, 2010. http://hdl.handle.net/1860/3203.

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38

Bandorawalla, Tozer Jamshed. "Micromechanics-Based Strength and Lifetime Prediction of Polymer Composites." Diss., Virginia Tech, 2002. http://hdl.handle.net/10919/26445.

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With the increasing use of composite materials for diverse applications ranging from civil infrastructure to offshore oil exploration, the durability of these materials is an important issue. Practical and accurate models for lifetime will enable engineers to push the boundaries of design and make the most efficient use of composite materials, while at the same time maintaining the utmost standards of safety. The work described in this dissertation is an effort to predict the strength and rupture lifetime of a unidirectional carbon fiber/polymer matrix composite using micromechanical techniq
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39

Hilbig, Travis. "Scratch Modeling of Polymeric Materials with Molecular Dynamics." Thesis, University of North Texas, 2012. https://digital.library.unt.edu/ark:/67531/metadc149608/.

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It is impossible to determine the amount of money that is spent every replacing products damaged from wear, but it is safe to assume that it is in the millions of dollars. With metallic materials, liquid lubricants are often used to prevent wear from materials rubbing against one another. However, with polymeric materials, liquid lubricants cause swelling, creating an increase in friction and therefore increasing the wear. Therefore, a different method or methods to mitigate wear in polymers should be developed. For better understanding of the phenomenon of wear, scratch resistance testing can
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40

Ding, Yulong. "Numerical simulations of gas-liquid two-phase flow in Polymer Electrolyte Membrane fuel cells." Thesis, University of British Columbia, 2012. http://hdl.handle.net/2429/42648.

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Water management in PEM fuel cells has received extensive attention for its key role in fuel cell operation. Several water management issues have been identified that needed further investigation, i.e., droplet behaviour on the GDL surface, two-phase flow patterns in gas flow channels, impact of two-phase flow on PEM fuel cell performance, impact of flow mal-distribution on PEM fuel cell performance, and mitigation of flow maldistribution. In this work, those issues were investigated based on simulations using computational fluid dynamics (CFD) method. Using the Volume of Fluid (VOF) two-phase
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41

Strandberg, Marcus. "Determination and implementation of polymer parameters into simulations of the twin-screw extrusion process." Thesis, Tekniska Högskolan, Högskolan i Jönköping, JTH, Maskinteknik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:hj:diva-27184.

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This thesis was conducted in cooperation with a Swedish company that develops and manufactures plastic compounds. An increasing need for identifying material properties is seen within the industry in order to predict the outcome of the extrusion process by using simulations. The purpose of this study was to expand a material database with the results obtained through various measurements of the material parameters in order to enable simulations. The numerical descriptions would be analyzed and validated in relation to the obtained results and conducted methods to enable implementation of the m
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42

Trazkovich, Alex. "Effect of Copolymer Sequence on Mechanical Properties of Polymer Nanocomposites from Molecular Dynamics Simulations." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1545930453011375.

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43

Shen, Kuan-Hsuan. "Modeling ion conduction through salt-doped polymers: Morphology, ion solvation, and ion correlations." The Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1595422569403378.

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44

Edvinsson, Tomas. "On the Size and Shape of Polymers and Polymer Complexes : A Computational and Light Scattering Study." Doctoral thesis, Uppsala University, Department of Physical Chemistry, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-1930.

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<p>Detailed characterization of size and shape of polymers, and development of methods to elucidate the mechanisms behind shape transitions are central issues in this thesis. In particular we characterize grafted polymer chains under confinement in terms of the chain entanglement complexity and mean molecular size. Confinement of polymers into small regions can drastically affect the structural and mechanical properties, and make these systems convenient for a large number of applications, including the design of lubricants, coatings, and various biotechnical applications.</p><p>Using Monte Ca
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45

Khanal, Kiran. "Liquid-Crystalline Ordering in Semiflexible Polymer Melts and Blends: A Monte Carlo Simulation Study." University of Akron / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=akron1373901748.

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46

Gollamandala, Deepika Rao. "Brownian dynamic simulations of nanoparticle dispersions in polymer solutions a thesis presented to the faculty of the Graduate School, Tennessee Technological University /." Click to access online, 2009. http://proquest.umi.com/pqdweb?index=13&did=1913184241&SrchMode=1&sid=1&Fmt=6&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1265056184&clientId=28564.

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47

Andreasson, Eskil. "Realistic Package Opening Simulations : An Experimental Mechanics and Physics Based Approach." Licentiate thesis, Blekinge Tekniska Högskola, Institutionen för maskinteknik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:bth-00610.

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A finite element modeling strategy targeting package opening simulations is the final goal with this work. The developed simulation model will be used to proactively predict the opening compatibility early in the development process of a new opening device and/or a new packaging material. To be able to create such a model, the focus is to develop a combined and integrated physical/virtual test procedure for mechanical characterization and calibration of thin packaging materials. Furthermore, the governing mechanical properties of the materials involved in the opening performance needs to be id
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48

Sampath, Janani Hall. "Structure-Property Relationships in Model Ionomers from Molecular Dynamics Simulation." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu152543418206124.

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49

Fischer, Bernd. "Modélisation d'interfaces par simulations numériques : des polymères en solutions à la troposphère." Thesis, Besançon, 2012. http://indexation.univ-fcomte.fr/nuxeo/site/esupversions/e7097b7d-070a-46b8-8034-1b1d5d455974.

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Ce travail a pour objectif de montrer la capacité des simulations numériques à modéliser les phénomènes aux interfaces solides et liquides. Dans le travail sur les interfaces solides, la méthode GCMC a été utilisée pour simuler l'isotherme d'adsorption de !'acétaldéhyde sur la glace dans les conditions de la haute troposphère, puis l'adsorption de composés organiques bi-fonctionnalisés sur la glace a été caractérisée par dynamique moléculaire avec pour objectif d'interpréter des résl1ltats expérimentaux de la littérature. Une partie de ce travail a été consacrée à la circulation du diagramme d
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Grassia, Paul. "Computer simulations of polymer Brownian motion : (with an additional section) The design of an ink jet printer." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.319900.

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