Дисертації з теми "Molecular Dynamics- Fluids"
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Grinberg, Farida. "Ultraslow molecular dynamics of organized fluids." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-196884.
Повний текст джерелаZhang, Junfang. "Computer simulation of nanorheology for inhomogenous fluids." Australasian Digital Thesis Program, 2005. http://adt.lib.swin.edu.au/public/adt-VSWT20050620.095154.
Повний текст джерелаA thesis submitted in fulfilment of requirements for the degree of Doctor of Philosophy, Centre for Molecular Simulation, School of Information Technology, Swinburne University of Technology - 2005. Typescript. Bibliography: p. 164-170.
Brookes, Sarah. "Fluids in Nanopores." Thesis, Griffith University, 2016. http://hdl.handle.net/10072/365467.
Повний текст джерелаThesis (PhD Doctorate)
Doctor of Philosophy (PhD)
School of Natural Sciences
Science, Environment, Engineering and Technology
Full Text
Siavosh-Haghighi, Ali. "Topics in molecular dynamics." free to MU campus, to others for purchase, 2004. http://wwwlib.umi.com/cr/mo/fullcit?p3164542.
Повний текст джерелаVyalov, Ivan. "Molecular dynamics simulation of dissolution of cellulose in supercritical fluids and mixtures of cosolvents/supercritical fluids." Thesis, Lille 1, 2011. http://www.theses.fr/2011LIL10178/document.
Повний текст джерелаCellulose is insoluble in neat supercritical CO2 and the main objective of this work was to investigate mixtures of scCO2 with polar cosolvents for the development of new processing technologies for the cellulose dissolution. The objective is achieved by studying the dissolution process of monomer of cellulose and its various polymorphs. The effect of the t/d parameters on the dissolution process was analyzed by molecular dynamics simulation. We begin with analyzing structure of pure supercritical fluids and mixtures of supercritical fluids/cosolvents using unconvential tools: Voronoi tesselations and nearest neighbours approach.Thermodynamics of the mixtures of scCO2/cosolvents is analysed in order to check the validity of the potential models used in our simulations for what the method of thermodynamic integration to calculate the energy, entropy and free energy of mixing was applied. To analyze the dissolution of cellulose we started from studying the solvation free energy of cellobiose(cellulose monomer) which was calculated from molecular dynamics simulations using free energy perturbation method. The influence of conformational degrees of freedom on solvation free energy of cellobiose was also considered.Finally, the direct dissolution of cellulose crystals models in well-known good cellulose solvent(1-ethyl-3-methylimidazolium chloride) and then considered supercritical solvents. It was found that various mixtures of CO2 with cosolvents do not dissolve cellulose but they can considerably affect its crystalline structure whereas ammonia fluid can dissolve cellulose and this process is significantly influenced by temperature, pressure and density
Grinberg, Farida. "Ultraslow molecular dynamics of organized fluids: NMR experiments and Monte-Carlo simulations." Diffusion fundamentals 2 (2005) 119, S. 1-2, 2005. https://ul.qucosa.de/id/qucosa%3A14460.
Повний текст джерелаMuscatello, Jordan. "Heat transport in fluids and interfaces via non-equilibrium molecular dynamics simulations." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/11081.
Повний текст джерелаAlekseeva, Uliana [Verfasser]. "Adaptive resolution simulations : combining multi-particle-collision dynamics and molecular dynamics simulations for fluids / Uliana Alekseeva." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2014. http://d-nb.info/105230351X/34.
Повний текст джерелаBos�ko, Jaroslaw Tomasz, and jbosko@unimelb edu au. "Molecular simulation of dendrimers under shear." Swinburne University of Technology. Centre for Molecular Simulation, 2005. http://adt.lib.swin.edu.au./public/adt-VSWT20050804.141034.
Повний текст джерелаLiu, Qianli Zewail Ahmed H. Zewail Ahmed H. "Femtosecond real-time dynamics of solvation : molecular reactions in clusters and supercritical fluids /." Diss., Pasadena, Calif. : California Institute of Technology, 1997. http://resolver.caltech.edu/CaltechETD:etd-04072008-091702.
Повний текст джерелаMarcelli, Gianluca, and g. marcelli@imperial ac uk. "The role of three-body interactions on the equilibrium and non-equilibrium properties of fluids from molecular simulation." Swinburne University of Technology. Centre for Molecular Simulation, 2001. http://adt.lib.swin.edu.au./public/adt-VSWT20060112.082425.
Повний текст джерелаYang, Chenxing. "Simulation studies of liquids, supercritical fluids and radiation damage effects." Thesis, Queen Mary, University of London, 2017. http://qmro.qmul.ac.uk/xmlui/handle/123456789/24858.
Повний текст джерелаLoya, Adil. "Large scale dynamic molecular modelling of metal oxide nanoparticles in engineering and biological fluids." Thesis, University of Hertfordshire, 2015. http://hdl.handle.net/2299/15336.
Повний текст джерелаShinto, Hiroyui. "Interfacial Microstructures and Interaction Forces between Colloidal Particles in Simple and complex Fluids-Molecular Dynamics Simulation-." Kyoto University, 1999. http://hdl.handle.net/2433/77943.
Повний текст джерелаPorras, Vazquez Alejandro. "A molecular approach to the ultimate friction response of confined fluids." Thesis, Lyon, 2019. http://www.theses.fr/2019LYSEI087.
Повний текст джерелаIn order to control energy losses in mechanical systems, a thin film of lubricant is often introduced between the solids in contact. The lubricated point contacts operate in the elastohydrodynamic regime, characterized by high pressures (of the order of GPa) and thin film thicknesses (of the order of 100 nanometers). At high shear rates, the fluid may exhibit a limiting shear stress whose physical origin is still uncertain. At present, the empirical models available for the prediction of friction fail to describe the ultimate response of lubricants at these severe operating conditions. In addition, in-situ experimental analysis is very difficult to achieve due to confinement and high pressures. Thus, in this thesis, the problem is approached from the angle of modeling at the atomic scale. The shear behavior of three fluids (a traction fluid, a model lubricant and an industrial lubricant for the aerospace industry) is analyzed by Molecular Dynamics Simulation. The numerical results are then compared qualitatively and quantitatively with experimental tests. The friction response is independent of the velocity profile in the confinement thickness, the latter appearing rather as a consequence of boundary conditions at the surfaces. The limiting friction regime naturally occurs when the lubricant is subjected to thermodynamic conditions characteristic of a solid state. In this case, the dynamics of the molecules is strongly slowed down. The activation energy increases rapidly with the pressure, so that the diffusion becomes negligible at high pressure, even at the severe shear rates imposed in the Molecular Dynamics simulations. The macroscopic response to this phenomenon is thus a saturation of the value of friction. This work ends by laying the foundations of a modeling that will allow the prediction of lubricated friction under severe conditions
Merchan, Alvarez Lina Paola. "Alkane fluids confined and compressed by two smooth gold crystalline surfaces: pure liquids and mixtures." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/47551.
Повний текст джерелаShukla, Charu L. "Computationally Probing the Cybotactic Region in Gas-Expanded Liquids." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14510.
Повний текст джерелаBoromand, Arman. "Computational Studies on Multi-phasic Multi-componentComplex Fluids." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1480500319335545.
Повний текст джерелаRazavi, Seyed Mostafa. "OPTIMIZATION OF A TRANSFERABLE SHIFTED FORCE FIELD FOR INTERFACES AND INHOMOGENEOUS FLUIDS USING THERMODYNAMIC INTEGRATION." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1481881698375321.
Повний текст джерелаHoang, Hai. "Modeling of Simple Fluids Confined in Slit Nanopores : Transport and Poromechanics." Thesis, Pau, 2013. http://www.theses.fr/2013PAUU3016/document.
Повний текст джерелаThis work aims at investigating the transport properties and the poromechanics of simple spherical fluids confined in slit nanopores through molecular simulations. To do so, we have proposed different schemes to perform molecular dynamics simulations in ensembles adequate to deal with the properties we were looking after (mass diffusion, shear viscosity,friction force, swelling …). The transport properties of strongly inhomogeneous fluids were found to be varying with space perpendicularly to the solid walls. We have then proposed a non-local approach to determine quantitatively the local shear viscosity of such inhomogeneous fluids from the density profile applicable from the Hard-Sphere to the Lennard-Jones fluids. In addition, it has been shown that highly confined Lennard-Jones fluid may exhibit a visco-plastic (+ shear thinning) behavior when a strong structural order is induced in the whole confined fluid because of the relative position of the solid walls. Finally, it was demonstrated that shear induced modifications of the solvation pressure of a confined fluid may exist that leads to a “dynamic” swelling when a slit micropore is sheared
Shagolsem, Lenin Singh. "Morphology Control of Copolymer Thin Films by Nanoparticles." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2014. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-135862.
Повний текст джерелаLösungen von Diblock-Copolymeren (DBC), welche durch die kovalente Bindung zweier chemisch unterschiedlicher linearer Polymerblöcke entstehen, können spontan mikroskopische Strukturen ausbilden, welche je nach dem Grad der chemischen Kompatibiliät der Blöcke beispielsweise lamellen-, zylinder- oder kugelartige Formen zeigen. Dieses Phänomen wird meist als Mikrophasenseparation bezeichnet. Aufgrund dieser selbstorganisierenden Eigenschaft finden DBCs Anwendungen in vielen Bereichen der Forschung und der Industrie. Beispielsweise zur Erzeugung selektiver Membranen oder in moderner polymerbasierter Elektronik, wie organischen Solarzellen, wo die innere Struktur eine wichtige Rolle spielt um die Leistungsfähigkeit zu erhöhen. Viele moderne Geräte basieren auf der Technologie dünner Schichten und nutzen Copolymer-Nanokomposite um elektrische, optische oder mechanische Eigenschaften zu verbessern. In Folge der Mikrophasenseparation kann man mit Hilfe von DBC die räumliche Verteilung von Nanopartikeln (NP) in der Polymermatrix kontrollieren. Man unterscheidet im Allgemeinen zwischen zwei Arten von NP: selektive NP, welche eine der beiden Komponenten der DBC bevorzugen und nicht-selektive NP, welche mit beiden Komponenten gleichartig wechselwirken. In der vorliegenden Arbeit nutzen wir molekulardynamische Simulationen und analytische Rechnungen um den Eigenschaften zu studieren, welche eine Zugabe von selektiven und nicht-selektiven NP auf eine dünnschichtige Copolymermatrix hat. Wir betrachten eine zylinderformende Schmelze aus DBC, welche in einem dünnen Film, zwischen zwei harten Wänden eingeschränkt ist, und untersuchen das Verhalten des Systems unter Zugabe nicht-selektiver NP. Zwei Modelle nicht-selektiver Wechselwirkungen werden angenommen: ausschließlich repulsive (athermische) Wechselwirkungen und schwach anziehende (thermische) Wechselwirkungen. Die räumliche Verteilung der NP ist abhängig von dem jeweiligen Wechselwirkungsverhalten. Wir konzentrieren uns hierbei auf den thermischen Fall und diskutieren speziell folgende Schwerpunkte: (1.) die Rolle der sich ausbildenden Grenzschichten, (2.) die räumliche Verteilung der NP und (3.) die Abscheidung der NP, sowie die Aufnahmefähigkeit derselben durch die Polymermatrix. Im thermische Fall zeigt die Aufnahme der NP durch die Copolymerschicht eine nicht-monotone Abhängigkeit von der Temperatur, was mit Hilfe eines Mean-Field Modells erklärt werden kann. Die Zugabe nicht-selektiver NP hat keinen Einfluss auf die Struktur der Copolymermatrix und die NP werden vorzugsweise an der Grenzschicht der jeweiligen Mikrophasen gefunden. Im Gegensatz dazu kann man durch die Zugabe selektiver NP eine Strukturveränderung in der Copolymermatrix feststellen. Durch Veränderung der Menge der NP und der Zusammensetzung der DBC können wir systematisch unterschiedliche Strukturen des räumlich eingeschränkten Nanokomposits erzeugen und ein entsprechendes Phasendiagram bezüglich der NP Konzentration und der DBC Zusammensetzung erstellen. Wir untersuchen auch die durch NP induzierte Orientierung der Lamellenstruktur und analysieren ihre Stabilität. Um den sogenannten Kommensurabilitäts- und Benetzungsübergang in horizontal orientierten Lamellenstrukturen zu untersuchen haben wir ein Mean-Field Modell entwickelt, welches auf der Annahme der 'starken Segregation' basiert. Unser Modell macht die Vorhersage, dass es möglich ist die Frustration in einem Kompositfilm zu reduzieren, indem man die NP-Monomer-Wechselwirkung entsprechend anpasst. Zusätzlich sagt das Modell einen diskontinuierlichen Übergang zwischen der unbenetzten Phase (Ausbildung einer dichten NP Konzentration an der Polymer-Substrat Grenzschicht) und der benetzten Phase (das Substrat ist ausschließlich vom Polymerkomposit bedeckt) voraus. Abschließend weiten wir unsere Untersuchungen auf Nicht-Gleichgewichtszustände aus und induzieren durch Scherung der Substratwände einen Strömungprofil im Kompositfilm. Dabei analysieren wir das Strömungsverhalten, die Lamellendeformation und die Änderung der paarweisen Wechselwirkungsenergie. Wir untersuchen auch makroskopische Größen, wie den kinetischen Reibungskoeffizienten und die Viskosität, je in An- und Abwesenheit von Nanopartikeln
Sun, Mingqiu. "Molecular dynamics simulation of fluid systems /." The Ohio State University, 1994. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487849696964891.
Повний текст джерелаBrandt, Erik G. "Molecular Dynamics Simulations of Fluid Lipid Membranes." Doctoral thesis, KTH, Teoretisk biologisk fysik, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-42586.
Повний текст джерелаQC 20111014
Modelling of biological membranes
Holland, David M. "Nano-scale computational fluid dynamics with molecular dynamics pre-simulations." Thesis, University of Warwick, 2015. http://wrap.warwick.ac.uk/72851/.
Повний текст джерелаGranero-Fernandez, Emanuel. "Fluides supercritiques et solvants biosourcés : propriétés physicochimiques des systèmes expansés par du CO2." Thesis, Toulouse, INPT, 2018. http://oatao.univ-toulouse.fr/23928/1/Granero%20Fernandez_Emanuel.pdf.
Повний текст джерелаPoter, Simon Christopher. "Fluid phase coexistence by molecular simulation." Thesis, University of Southampton, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.242790.
Повний текст джерелаSmith, Edward. "On the coupling of molecular dynamics to continuum computational fluid dynamics." Thesis, Imperial College London, 2014. http://hdl.handle.net/10044/1/15610.
Повний текст джерелаMeyer, Nadège. "Simulation numérique de la viscosité de liquides : effets des paramètres d'interaction, de la température et de la pression sous conditions ambiantes et extrêmes." Thesis, Université de Lorraine, 2017. http://www.theses.fr/2017LORR0293/document.
Повний текст джерелаThis work is devoted to the study of the shear viscosity by numerical simulation of equilibrium classical molecular dynamics with a particular attention to the influence of high pressures on this property. From trajectories generated by these simulations and using the Grenn-Kubo formula, the viscosity is obtained. A broad range of systems has been studied, covering from pure atomic fluids to a molecular liquid, as well as binary mixtures. First, we focused on alkali metals. The main outcome of this study is that the viscosity of these metals has a universal behavior over a wide range of phase diagram. Furthermore, over this interval, the universal relation that we have proposed permits the prediction of the viscosity value of any elements with an uncertainty lower than 10%. The validity of the Stokes-Einstein relation, connecting the self-diffusion coefficient and the viscosity, has also been verified. Then, a systematic study has been carried out on model mixtures of Lennard-Jones fluids to test the influence of interaction parameters on the viscosity behavior. A theoretical estimation based on the effective one-component fluid model has been proposed. Moreover, the Stokes-Einstein relation has been successfully extended to mixtures. These observations have been compared with two real alloys: K-Cs and Li-Bi. Lastly, a preliminary study on water has been undertaken by modeling the interactions with two models: SPC/E, non-polarizable and BK3, polarizable. The effect of the introduction of the polarizability on the viscosity has been studied. The validity of Stokes-Einstein and Stokes-Einstein-Debye, involving the rotation of the molecule, has been evaluated under very high pressure
Favero, Frank Wilson. "Solvatação de alcaloides em fluidos supercriticos por simulação de dinamica molecular." [s.n.], 2006. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248870.
Повний текст джерелаTese (doutorado) - Universidade Estadual de Campinas, Instituto de Química
Made available in DSpace on 2018-08-08T16:04:54Z (GMT). No. of bitstreams: 1 Favero_FrankWilson_D.pdf: 4593221 bytes, checksum: 814b6567e6e2d0a7222d5f62cf803e1e (MD5) Previous issue date: 2006
Resumo: Foram realizados estudos por Simulações de Dinâmica Molecular em sistemas formados por alcalóides em CO2 supercrítico para determinarmos suas propriedades estruturais e dinâmicas. Os alcalóides estudados foram as xantinas (cafeína, teofilina e teobromina) e os alcalóides indólicos (voacangina e coronaridina), todas substãncias de grande interesse da indústria farmacêutica e/ou de alimentos. Detalhes da estrutura de solvatação em torno do soluto foram obtidos através de mapas de contornos onde a escala de cores representa a densidade local em relação ao valor médio da densidade no "bulk". Os mapas mostraram uma distribuição não homogênea do solvente com concentrações em regiões específica como nos planos dos anéis e nas carbonilas das moléculas. Os resultados dos coeficientes de difusão do solvente puro e do sistema cafeína/CO2 reproduziram muito bem os valores experimentais. É conhecido que a adição de pequenas quantidades de co-solventes polares amplia o poder de solubilização do CO2. Estudamos como a inclusão do co-solvente etanol à mistura afeta as propriedades de estrutura e dinâmicas dos sistemas. Observamos uma ampliação das interações soluto-solventes com a formação de ligações de hidrogênio, uma solvatação preferencial do soluto pelo co-solvente. As dinâmicas dos solutos tornaram-se mais lentas com a inclusão do co-solvente.
Abstract: Molecular Dynamics Simulation of systems formed by alkaloids in supercritical CO2 have been performed in order to determine their structural and dynamic properties. The studied alkaloids are the xanthines (caffeine, theophylline, and theobromine) and indole alkaloids (voacangine and coronaridine), substances of great interest of the pharmaceutical and foods industry. Details of the solvation structure around the solute were obtained by means of density maps representing the local density in relation to the average value of the density in bulk. The maps show an inhomogeneous distribution solvent with concentrations in specific regions such as above end below the planar rings and carbonyl groups of the molecules. The simulations results for the diffusion coefficients of pure solvent and the caffeine/CO2 system reproduce the experimental values very well. It is known that the addition of small amounts of polar co-solvent increases the power of CO2 solubilization. We investigated the effects of co-solvent ethanol to the systems structural and dynamical properties. We observe a magnification of the solute-solvent interactions with the formation of hydrogen bonding and the preferential solvation by the co-solvent. The dynamics of the solute become slower upon addition of the co-solvent.
Doutorado
Físico-Química
Doutor em Ciências
Hall, Christopher David. "Neutron diffraction and molecular dynamics studies of fluid halocarbons." Thesis, University of Liverpool, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.316495.
Повний текст джерелаManias, Evangelos D. "Nanorheology of strongly confined molecular fluids a compter simulation study /." [S.l. : [Groningen] : s.n.] ; [University Library Groningen] [Host], 1995. http://irs.ub.rug.nl/ppn/142099473.
Повний текст джерелаAdair, Kenneth Valloyd. "Diffusive, reactive and orientational dynamics of molecular systems using molecular Fourier imaging correlation spectroscopy /." view abstract or download file of text, 2006. http://proquest.umi.com/pqdweb?did=1251854551&sid=1&Fmt=2&clientId=11238&RQT=309&VName=PQD.
Повний текст джерелаTypescript. Includes vita and abstract. Includes bibliographical references (leaves 103-108). Also available for download via the World Wide Web; free to University of Oregon users.
Thomas, Jason Christopher. "Prediction of Fluid Viscosity Through Transient Molecular Dynamic Simulations." Diss., CLICK HERE for online access, 2009. http://contentdm.lib.byu.edu/ETD/image/etd3312.pdf.
Повний текст джерелаMacpherson, Graham Bruce. "Molecular dynamics simulation in arbitrary geometries for nanoscale fluid mechanics." Thesis, University of Strathclyde, 2008. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=23483.
Повний текст джерелаFried, Jeremy. "Numerical Simulation of Viscous Flow: A Study of Molecular Dynamics and Computational Fluid Dynamics." Thesis, Virginia Tech, 2007. http://hdl.handle.net/10919/34661.
Повний текст джерелаMaster of Science
Taddese, Tseden. "Thermodynamics and dynamics of polymers at fluid interfaces." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/thermodynamics-and-dynamics-ofpolymers-at-fluid-interfaces(27166765-7d8b-405f-90d2-7f2489a200ca).html.
Повний текст джерелаKenyon, A. J. "Surfaces and flows : a study of the molecular dynamics of liquids." Thesis, University of Sussex, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.305385.
Повний текст джерелаHouston, Peter Henry Robert. "On the behaviour of nanoscale fluid samples far from equilibrium." Thesis, University of Reading, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.312120.
Повний текст джерелаKobsch, Anaïs. "Behavior of feldspars during the Giant Impact." Thesis, Lyon, 2020. http://www.theses.fr/2020LYSEN026.
Повний текст джерелаThe impact of a planet in formation with the proto-Earth, also known as the Giant Impact, is now the main hypothesis for the Moon formation. Nevertheless, there are still discrepancies between the impact simulations and the observations of the current Earth-Moon system. To improve their models, geophysicists need a better understanding of geological materials not only at high pressures and high temperatures, typical of impacts, but also at low pressures and high temperatures, typical of the debris disc that follows the impact. Since this latter region cannot be reached by experiments we use here ab-initio molecular dynamics simulations. We work on feldspars, with formula (Ca,K,Na)(Al,Si)4O8, as they represent the major mineral component of the crust of terrestrial bodies. Using the VASP® code for numerical experiments and the home-made UMD package for post-processing, we obtain structural, transport and thermodynamic data on a wide range of temperatures (2000–7000 K) and densities (0.5–6 g.cm−3). The three feldspar end-members display a critical density between 0.4 and 0.9 g.cm−3 and critical temperatures as follows: 5000 K < TK < 5500 K, 6000 K < TNa < 6500 K and 7000 K < TCa < 7500 K. At low densities and below the critical temperatures, we can identify the start of gas bubble nucleation. The vaporization is incongruent, the gas is mostly made of free Na or K and of SiO, SiO2 or O2 molecules. There is an O2 degassing of the fluids above 4000 K at all densities. Our study at very high temperatures and pressures tells us that impacts in a cold crust would at most melt the crust, whereas impacts in a hot crust or in a magma ocean would completely bring the crust into supercritical state
Mi, Xiaobing, and 密小兵. "Modeling of flows at nano scale." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2004. http://hub.hku.hk/bib/B31245857.
Повний текст джерелаAsproulis, N. "Hybrid molecular and continuum fluid dynamics models for micro and nanofluidic flows." Thesis, Cranfield University, 2009. http://dspace.lib.cranfield.ac.uk/handle/1826/6966.
Повний текст джерелаLiu, Jiangping. "Prediction of Fluid Dielectric Constants." BYU ScholarsArchive, 2011. https://scholarsarchive.byu.edu/etd/2787.
Повний текст джерелаPatwary, Md Zillur R. "Clay Fluid Interactions in Montmorillonite Swelling Clays: A Molecular Dynamics and Experimental Study." Thesis, North Dakota State University, 2012. https://hdl.handle.net/10365/26757.
Повний текст джерелаDepartment of Civil Engineering, North Dakota State University
DI, PASQUALE NICODEMO. "MULTISCALE SIMULATION OF POLYMER NANOPARTICLES PRECIPITATION FOR PHARMACEUTICAL APPLICATIONS." Doctoral thesis, Politecnico di Torino, 2012. http://hdl.handle.net/11583/2506098.
Повний текст джерелаWittmann, Jan-Hubert [Verfasser]. "Simulation in Nucleation Research - From Molecular- to Computational Fluid Dynamics / Jan-Hubert Wittmann." München : Verlag Dr. Hut, 2015. http://d-nb.info/1074063759/34.
Повний текст джерелаRitos, Konstantinos. "Water flow at the nanoscale : a computational molecular and fluid dynamcis investigation." Thesis, University of Strathclyde, 2014. http://oleg.lib.strath.ac.uk:80/R/?func=dbin-jump-full&object_id=24387.
Повний текст джерелаChia, Chung Lim. "Classical and ReaxFF molecular dynamics simulations of fuel additives at the solid-fluid interface." Thesis, University of Manchester, 2019. https://www.research.manchester.ac.uk/portal/en/theses/classical-and-reaxff-molecular-dynamics-simulations-of-fuel-additives-at-the-solidfluid-interface(a1a5cb5d-3283-4ebc-9ef1-b44aac16821b).html.
Повний текст джерелаTang, Jing Ph D. Massachusetts Institute of Technology. "Single molecule DNA dynamics in micro- and nano-fluidic devices." Thesis, Massachusetts Institute of Technology, 2010. http://hdl.handle.net/1721.1/62739.
Повний текст джерела"October 2010." Cataloged from PDF version of thesis.
Includes bibliographical references (p. 140-147).
Rapid genome characterization is one of the grand challenges of genome science today. Although the complete sequences of certain representative human genomes have been determined, genomes from a much larger number of individuals are yet to be studied in order to fully understand genome diversity and genetic diseases. While current state-of-the-art sequencing technologies are limited by the large timescale and cost required to analyze a single sample, an alternative strategy termed DNA mapping has recently received considerable attention. Unlike sequencing which produces single-base resolution, DNA mapping resolves coarse-scale (~kbp) information of the sequence, which is much faster and cheaper to obtain, but still sufficient to discern genomic differences among individuals within a given species. Advances in fluorescence microscopy have allowed the possibility to directly map a single DNA molecule. This concept, though straightforward, faces a major challenge that the entropic tendency of polymeric DNA to adopt a coiled conformation must be overcome so as to optically determine the position of specific sequences of interest on the DNA backbone. The ability to control and manipulate the conformation of single DNA molecules, especially, to stretch them into a linear format in a consistent and uniform manner, is thus crucial to the performance of such mapping devices. The focus of this thesis is to develop a reliable single DNA stretching device that can be used in single molecule DNA mapping, and to experimentally probe the fundamental physics that govern DNA deformation. In the aspect of device design, the strategy we pursue is the use of an elongational electric field with a stagnation point generated in the center of a cross-slot or T channel to stretch DNA molecules. The good compatibility of electric field with small channel dimensions allows us to use micro- or nano-fabricated channels with height on the order of or smaller than the natural size of DNA to keep the molecule always in focus, a feature desirable for any mapping applications. The presence of the stagnation point allows the possibility to dynamically trap and stretch single DNA molecules. This trapping capability ensures uniform stretching within a sample ensemble, and also allows prolonged imaging time to obtain accurate detection results. We primarily investigate the effects of channel height on the stretching process, specifically, we seek the possibility of utilizing slit-like nanoconfinement to aid DNA stretching. Although extensive previous studies have demonstrated that geometric confinement of DNA can substantially alter the conformation and dynamics of these molecules at equilibrium, no direct studies of this non-equilibrium stretching process in confinement exist prior to the work presented in this thesis. We find that slit-like confinement indeed facilitates DNA stretching by reducing the deformation Abstract rate required to achieve a certain extension. However, due to the fact that the steric interactions between the DNA and the confining walls vanish at large extensions, highly stretched DNA under confinement behaves qualitatively similar to unconfined DNA except with screened hydrodynamic interactions, and a new time scale arises that should be used to describe the large change in extension with applied deformation rate. In a consecutive study, we examine the low-extension stretching process and observe a strongly modified coil-stretch transition characterized by two distinct critical deformation rates for DNA in confinement, different from the unconfined case where a single critical deformation rate exists. With kinetic theory modeling, we demonstrate that the two-stage coilstretch transition in confinement is induced by a modified spring force law, which is essentially related to the extension-dependent steric interactions between DNA and the confining walls. We also study aspects of the equilibrium conformation and dynamics of DNA in slit-like confinement in order to provide insight into regimes where existing studies show inconsistent results. We use both experiments and simulations to demonstrate that the in-plane radius of gyration and the 3D radius of gyration of DNA behaves differently in weak confinement. In strong confinement, we do not identify any evident change in the scalings of equilibrium size, diffusivity, and longest relaxation time of the DNA with channel height from the de Gennes regime to the Odijk regime. Although the transition between the de Gennes and Odijk regimes in slit-like confinement still remains an open question, our finding adds more experimental evidence to the side of a continuous transition. The impact of this thesis will be two-fold. We design a DNA stretching device that is readily applicable to single molecule DNA mapping and establish guidelines for the effective operation of the device. Our fundamental results regarding both the equilibrium and non-equilibrium dynamics of DNA molecules in slit-like confinement will serve as a solid basis for both the design of future devices aiming to exploit confinement to manipulate biopolymers, and more complicated studies of confined polymer physics.
by Jing Tang.
Ph.D.
Nixon, Grant Ian. "Entropic trapping and polymer dynamics in static, quasi-periodic arrays of obstacles in two dimensional media." Thesis, University of Ottawa (Canada), 2003. http://hdl.handle.net/10393/26307.
Повний текст джерелаAlmahmoud, Omar H. M. "Design Optimization of Functionalized Silica-Polymer Nanocomposite through Finite Element and Molecular Dynamics Modeling." Thesis, University of North Texas, 2020. https://digital.library.unt.edu/ark:/67531/metadc1707245/.
Повний текст джерела