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Dissertations / Theses on the topic 'Theoretical simulations of nanoparticles'

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Published: 5 June 2025
Last updated: 2 August 2025

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1

Cao, Xue-Zheng, Holger Merlitz, Chen-Xu Wu, Goran Ungar, and Jens-Uwe Sommer. "A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations." Royal Society of Chemistry, 2016. https://tud.qucosa.de/id/qucosa%3A36333.

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The properties of polymer–nanoparticle (NP) mixtures significantly depend on the dispersion of the NPs. Using molecular dynamics simulations, we demonstrate that, in the presence of polymer–NP attraction, the dispersion of NPs in semidilute and concentrated polymers can be stabilized by increasing the polymer concentration. A lower polymer concentration facilitates the aggregation of NPs bridged by polymer chains, as well as a further increase of the polymer–NP attraction. Evaluating the binding of NPs through shared polymer segments in an adsorption blob, we derive a linear relationship betwe
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2

Gongora, Renan. "Theoretical Tailoring of Perforated Thin Silver Films for Surface Plasmon Resonance Affinity." Honors in the Major Thesis, University of Central Florida, 2013. http://digital.library.ucf.edu/cdm/ref/collection/ETH/id/1543.

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Metallic films, in conjunction with biochemical-targeted probes, are expected to provide early diagnosis, targeted therapy and non-invasive monitoring for epidemiology applications [1-4]. The resonance wavelength peaks, both plasmonic and Wood-Rayleigh Anomalies (WRAs), in the scattering spectra are affected by the metallic architecture. As of today, much research has been devoted to extinction efficiency in the plasmonic region. However, Wood Rayleigh Anomalies (WRAs) typically occur at wavelengths associated with the periodic distance of the structures. A significant number of papers have al
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3

Chui, Yu-hang, and 崔宇恒. "Molecular simulations of metal nanoparticles." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2003. http://hub.hku.hk/bib/B29288733.

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4

Alic, Daniela Delia. "Theoretical issues in Numerical Relativity simulations." Doctoral thesis, Universitat de les Illes Balears, 2009. http://hdl.handle.net/10803/9438.

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In this thesis we address several analytical and numerical problems related with the general relativistic study of black hole space-times and boson stars. <br/>We have developed a new centered finite volume method based on the flux splitting approach. The techniques for dealing with the singularity, steep gradients and apparent horizon location, are studied in the context of a single Schwarzschild black hole, in both spherically symmetric and full 3D simulations. We present an extended study of gauge instabilities related with a class of singularity avoiding slicing conditions and show that, c
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5

Zonias, Nicholas. "Atomistic simulations of semiconductor and metallic nanoparticles." Thesis, University of Southampton, 2011. https://eprints.soton.ac.uk/202861/.

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Semiconductor and metallic nanoparticles have recently become an attractive area of intensive research due to their unique and diverse properties, that differ significantly from bulk materials. With a wide range of applications and potential uses in nanoelectronics, catalysis, medicine, chemistry or physics an important amount of experimental and theoretical investigations aim to facilitate deeper understating in their physical and chemical behaviour. Within this context, this thesis is focused on the theoretical investigation of silicon, gold and platinum nanoclusters and nanoalloys, in order
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6

McHugh, James. "Coloured noise in Langevin simulations of superparamagnetic nanoparticles." Thesis, University of York, 2016. http://etheses.whiterose.ac.uk/17189/.

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The coloured noise formalism has long formed an important generalisation of the white noise limit assumed in many Langevin equations. The Langevin equation most typically applied to magnetic systems, namely the Landau-Lifshitz-Gilbert (LLG) equation makes use of the white noise approximation. The correct extension of the LLG model to the coloured noise is the Landau-Lifshitz-Miyazaki-Seki pair of Langevin equations. This pair of Langevin equations correctly incorporates a correlated damping term into the equa- tion of motion, constituting a realisation of the Fluctuation-Dissipation theorem fo
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7

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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8

Peng, Zhe. "Experimental and theoretical simulations of Titan's VUV photochemistry." Phd thesis, Université Paris Sud - Paris XI, 2013. http://tel.archives-ouvertes.fr/tel-00913442.

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Titan's VUV photochemistry is studied by laboratory simulation and numerical modeling.In the laboratory simulations, a gas flow of N2/CH4 (90/10) was irradiated by a continuousVUV (60-350 nm) synchrotron beam in a new reactor, named APSIS (Atmospheric Photochemistry SImulated by Synchrotron). The production of C2-C4 hydrocarbons as well as several nitriles is detected by in situ mass spectrometry and ex situ GC-MS of a cryogenic experiment.Our modeling strategy includes the treatment of uncertain parameters. We propose separaterepresentations of the uncertain photolysis cross-sections and bran
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9

Gray, M. D. "Theoretical models of galactic starbursts." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.377053.

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10

Evensen, Tom Richard, Stine Nalum Naess, and Arnljot Elgsaeter. "Transport properties of nanoparticles studied by Brownian dynamics simulations." Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-192972.

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11

Evensen, Tom Richard, Stine Nalum Naess, and Arnljot Elgsaeter. "Transport properties of nanoparticles studied by Brownian dynamics simulations." Diffusion fundamentals 7 (2007) 2, S. 1-2, 2007. https://ul.qucosa.de/id/qucosa%3A14158.

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12

Benini, Erika <1986&gt. "Modeling and simulations of nanoparticles in liquid crystalline systems." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6478/1/Benini_Erika_tesi.pdf.

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The aim of this work is to investigate, using extensive Monte Carlo computer simulations, composite materials consisting of liquid crystals doped with nanoparticles. These systems are currently of great interest as they offer the possibility of tuning the properties of liquid crystals used in displays and other devices as well as providing a way of obtaining regularly organized systems of nanoparticles exploiting the molecular organization of the liquid crystal medium. Surprisingly enough, there is however a lack of fundamental knowledge on the properties and phase behavior of these hybrid m
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13

Benini, Erika <1986&gt. "Modeling and simulations of nanoparticles in liquid crystalline systems." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2014. http://amsdottorato.unibo.it/6478/.

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The aim of this work is to investigate, using extensive Monte Carlo computer simulations, composite materials consisting of liquid crystals doped with nanoparticles. These systems are currently of great interest as they offer the possibility of tuning the properties of liquid crystals used in displays and other devices as well as providing a way of obtaining regularly organized systems of nanoparticles exploiting the molecular organization of the liquid crystal medium. Surprisingly enough, there is however a lack of fundamental knowledge on the properties and phase behavior of these hybrid m
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14

Briant, Andrew J. "Lattice Boltzmann simulations of wetting and spreading." Thesis, University of Oxford, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270243.

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15

Forsblom, Mattias. "Atomistic simulations of lattice defects." Doctoral thesis, Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-253.

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16

Almqvist, Torbjörn. "Computational fluid dynamics in theoretical simulations of elastohydrodynamic lubrication." Doctoral thesis, Luleå, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-26754.

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The work presented in this thesis concerns computer simulations of lubrication processes, and the main part deals with simulations in the elastohydrodynamic lubrication (EHL) regime. The thesis summarises the work performed in the five papers referred to as Paper A, B, C, D and E. The aim is to give the reader a more explanatory description of the investigations performed in the papers and of the physical processes present in EHL. Lubrication is a sub-area of tribology, which is the science of interacting bodies in relative motion, two other sub-areas being wear and friction. Lubrication is co
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17

Müller, Michael. "Atomistic computer simulations of FePt nanoparticles thermodynamic and kinetic properties /." [S.l.] : [s.n.], 2007. http://elib.tu-darmstadt.de/diss/000784.

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18

Sbalzarini, Ivo Fabian Sbalzarini Ivo Fabian Sbalzarini Ivo Fabian. "Diffusion in the Endoplasmatic Reticulum theoretical foundation, computer simulations, models /." Zürich : ETH, Eidgenössische Technische Hochschule Zürich, Institute of Computational Science, 2002. http://e-collection.ethbib.ethz.ch/show?type=dipl&nr=16.

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19

Khalil, Mazen. "Theoretical investigation and numerical simulations of RF textiles antennas performance." Master's thesis, Université Laval, 2015. http://hdl.handle.net/20.500.11794/26487.

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Ce travail est consacré à la théorie et aux simulations numériques des nouveaux textiles qui peuvent communiqués sans-fil et composé des antennes fibre multimatériaux. La recherche est conduite par une tentative à changer le concept de "wearables" de grands dispositifs montés sur le corps à des dispositifs cachés confortables intégrés dans vos vêtements. Les textiles RF peuvent être prévus dans divers secteur des soins de santé, pour la surveillance des enfants et des personnes âgées, dans les domaines de télémédecine, de sécurité et de la recherche et sauvetage. Les antennes RF textiles, préc
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20

Lenz, Annika. "Theoretical Investigations of Water Clusters, Ice Clathrates and Functionalized Nanoparticles." Doctoral thesis, Linköpings universitet, Fysikalisk Kemi, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-52746.

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Nanosized structures are of intermediate size between individual molecules and bulkmaterials which gives them several unique properties. At the same time their relative limitedsizes make them suitable for studies by the methods of computational chemistry. In this thesiswater clusters, ice clathrates and functionalized metal-oxide nanoparticles have been studiedby quantum-chemical calculations and statistical thermodynamics. The stabilities of water clusters composed of up to 100 molecules have been investigated. Themultitude of possible H-bonded topologies and their importance for determining
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21

Shirley, Raphael Alexander. "Theoretical insights into the combustion synthesis of titanium dioxide nanoparticles." Thesis, University of Cambridge, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.609575.

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22

Barngrover, Brian Michael. "Theoretical investigation of the growth mechanism of gold thiolate nanoparticles." Diss., Kansas State University, 2015. http://hdl.handle.net/2097/18892.

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Doctor of Philosophy<br>Department of Chemistry<br>Christine M. Aikens<br>This body of work describes a theoretical study of the growth mechanism of gold thiolate nanoparticles from Au(III) as synthesized in the Brust-Schiffrin method. The Au(III) salt can be reduced to form Au(I) by two thiols or a hydride. Depending on the polarity of the solvent, the Au(I) species will either yield rings and anionic chains, remain in isolation, or create an ionic complex with the phase transfer agent. No matter what form the Au(I) species takes, a second reduction must occur to yield Au(0). If the solvent i
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23

Flegg, Mark Bruce. "Theoretical investigation of mechanisms of formation and interaction of nanoparticles." Thesis, Queensland University of Technology, 2010. https://eprints.qut.edu.au/31843/1/Mark_Flegg_Thesis.pdf.

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In this thesis an investigation into theoretical models for formation and interaction of nanoparticles is presented. The work presented includes a literature review of current models followed by a series of five chapters of original research. This thesis has been submitted in partial fulfilment of the requirements for the degree of doctor of philosophy by publication and therefore each of the five chapters consist of a peer-reviewed journal article. The thesis is then concluded with a discussion of what has been achieved during the PhD candidature, the potential applications for this research
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24

LOTUFO, MAURICIO ALEJANDRO. "Embedded Model Control for UAVs: theoretical aspects, simulations and experimental results." Doctoral thesis, Politecnico di Torino, 2017. http://hdl.handle.net/11583/2687427.

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Unmanned Aerial Vehicles (UAVs) and, more specifically, n-copters have come to prominence in the last decade. Indeed, unmanned vehicles may have several applications in society, spanning from complex operations, also in potentially hazardous environments for humans to more entertaining purposes. Furthermore, UAVs have drawn great attention in the automatic control research community. This is mainly due to two reasons. First of all, designing a control for this non-linear and underactuated system can represent a stimulating challenge for control researchers. Secondly, n-copters, being ty
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25

Qin, Haiyan. "Rational design of nanoparticles for biomedical imaging and photovoltaic applications." Doctoral thesis, KTH, Teoretisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33346.

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This thesis aims to rationally design nanoparticles and promote their applications in biomedical imaging and photovoltaic cells. Quantum dots (QDs) are promising fluorescent probes for biomedical imaging. We have fabricated two types of MSA capped QDs: CdTe/ZnSe core/shell QDs synthesized via an aqueous method and CdTe QDs via a hydrothermal method. They present high quantum yields (QYs), narrow emission band widths, high photo- and pH-stability, and low cytotoxicity. QD-IgG probes were produced and applied for labeling breast cancer marker HER2 proteins on MCF-7 cells. For the purpose of sing
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26

Vu, Van Binh. "Theoretical studies of novel graphene based nanostructures." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASP039.

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Depuis sa découverte, le graphène est devenu un centre de recherche et d'intérêt important en raison de ses caractéristiques mécaniques, thermiques et électriques exceptionnelles. Néanmoins, l'absence de bande interdite dans le graphène constitue un obstacle aux applications dans les domaines de l'optique, de la nanoélectronique et de la spintronique. L'ingénierie de la bande interdite impliquant la nanostructuration du graphène a été développée au fil des ans, par exemple par confinement quantique, pour surmonter cette limitation. Ce travail théorique est consacré à la modification des répons
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27

Poddar, Nitun Nirjhar. "Molecular Dynamics Simulations of Dodecanethiol Coated Gold Nanoparticles on Organic Liquid Toluene." University of Toledo / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=toledo1382821849.

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28

Guerder, Pierre-Yves. "Theoretical and Numerical Study of Nonlinear Phononic Crystals." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/555837.

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This work is dedicated to the theoretical and numerical study of nonlinear phononic crystals. The studied nonlinearities are those due to the second (quadratic) and third (cubic) order elastic constants of the materials that constitute the crystals. Nonlinear effects are studied by the means of finite element methods, used to simulate the propagation of an elastic wave through the crystals. A first research project concerns the study of a bone structure, namely the dispersion of elastic waves in a structure composed of collagen and hydroxy apatite alternate constituent layers. Simulations show
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29

Stedman, Mark Laurence. "Ground state and finite-temperature quantum Monte Carlo simulations of many particle systems." Thesis, Imperial College London, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.391825.

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30

Tombolato, Fabio. "Theoretical and computational methods for soft matter problems." Doctoral thesis, Università degli studi di Padova, 2008. http://hdl.handle.net/11577/3425989.

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The present thesis deals with the development and implementation of models for problems in soft condensed matter, at the interface between biology and material science. In particular, two projects have been carried out. The first focuses on the molecular origin of chirality in liquid crystalline solutions of semiflexible polyelectrolytes like DNA, columnar aggregates of deoxyguanosine tetramers (G-wires) and filamentous becteriophages. The second project deals with the integration between theoretical and experimental methods for the study of membrane-proteins systems, starting from the analys
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31

Beidler, Matthew Thomas. "Theory and Simulations of Incomplete Reconnection During Sawteeth Due to Diamagnetic Effects." Thesis, West Virginia University, 2016. http://pqdtopen.proquest.com/#viewpdf?dispub=3741886.

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<p> Tokamaks use magnetic fields to confine plasmas to achieve fusion; they are the leading approach proposed for the widespread production of fusion energy. The sawtooth crash in tokamaks limits the core temperature, adversely impacts confinement, and seeds disruptions. Adequate knowledge of the physics governing the sawtooth crash and a predictive capability of its ramifications has been elusive, including an understanding of incomplete reconnection, i.e., why sawteeth often cease prematurely before processing all available magnetic flux. In this dissertation, we introduce a model for incomp
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32

Yigit, Cemil. "Theoretical modeling and computer simulations of protein adsorption onto soft polymeric layers." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät, 2016. http://dx.doi.org/10.18452/17528.

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Proteinadsorption ist in vielen biotechnologischen Anwendungen ubiquitär und ein zentrales Forschungsfeld in der Physik der weichen Materie. Das Verstehen der treibenden Kräfte hinter der Proteinadsorption würde zu einer besseren Kontrolle des Adsorptionsprozesses führen und die Entwicklung von Biosystemen mit beispielloser Funktionalität ermöglichen. In der vorliegenden Arbeit wird die Proteinadsorption an weichen polymerartigen Biomaterialien sowie deren physikalische Wechselwirkungen unter Verwendung von zwei unterschiedlichen neu entwickelten Ansätzen theoretisch untersucht. Im ersten Tei
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33

Yanovskiy, Vadim. "Theoretical analysis of tokamak disruptions by simplified analytical models and numerical simulations." Doctoral thesis, Università degli studi di Padova, 2016. http://hdl.handle.net/11577/3427140.

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One of the main obstacle on the way to the commercial fusion reactor based on the tokamak configuration is disruptions, which are abrupt terminations of the plasma discharge. Being not mitigated they can cause severe damage to the machine. For future large devices, like ITER and DEMO, strong electromagnetic loads on the vacuum vessel during disruptions pose a threat to their structural integrity. Some estimates for ITER give alarming hundred MN, but the lack of the predictive theory including all the effects into account, raise a concern about the accuracy of these evaluations. The largest for
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34

Near, Rachel Deanne. "Theoretical and experimental investigation of the plasmonic properties of noble metal nanoparticles." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/52181.

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Noble metal nanoparticles are of great interest due to their tunable optical and radiative properties. The specific wavelength of light at which the localized surface plasmon resonance occurs is dependent upon the shape, size and composition of the particle as well as the dielectric constant of the host medium. Thus, the optical properties of noble metal nanoparticles can be systematically tuned by altering these specific parameters. The purpose of this thesis is to investigate some of these properties related to metallic nanoparticles. The first several chapters focus on theoretical mode
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35

Meena, Santosh Kumar [Verfasser]. "Understanding shape control in gold nanoparticles from molecular dynamics simulations / Santosh Kumar Meena." Mainz : Universitätsbibliothek Mainz, 2016. http://d-nb.info/1112155996/34.

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36

Monmont, Franck. "Experimental and theoretical study of the two-phase flow inside a lean premixed prevaporised combustor." Thesis, Cranfield University, 1999. http://dspace.lib.cranfield.ac.uk/handle/1826/10576.

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A experimental study of the two-phase flow inside a lean premixed prevaporised combustor has been carried out in order to evaluate the capabilities of large eddy simulations applied to engineering applications. To this end, a existing LPP design was modified in order to simplify the injection mechanisms involved and gain a optimum optical access if the critical injection region. The liquid and the gas phase inside the LPP module are then characterised with the help of non-invasive laser techniques, namely PDA for the liquid phase, LDA for the airstream and PLIF for the vapour phase. Relevant i
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Shepherd, Céline. "New routes for functionalised nanoparticles for polymer nanocomposites." Thesis, University of Oxford, 2016. https://ora.ox.ac.uk/objects/uuid:b148b604-80c9-464f-937c-0b3f1553468a.

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Polymer nanocomposites represent a class of advanced, multifunctional materials, combining the attractive features of both nanomaterials and polymers. The level of dispersion of the nanoparticles directly controls the extent to which nanocomposites can maximize the unique attributes of their nano-scale fillers. However, as a consequence of the tendency of nanofillers to agglomerate, the anticipated superior properties of polymer nanocomposites are yet to be realised, and remain merely a theoretical prediction. As a result, the surface chemistry of nanofillers is often tailored to reduce the at
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Liu, Juan. "Electrochemical Characterizations and Theoretical Simulations of Transport Behaviors at Nanoscale Geometries and Interfaces." Digital Archive @ GSU, 2012. http://digitalarchive.gsu.edu/chemistry_diss/74.

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Since single nanopores were firstly proposed as a potential rapid and low-cost tool for DNA sequencing in 1990s (PNAS, 1996, 93, 13770), extensive studies on both biological and synthetic nanopores and nanochannels have been reported. Nanochannel based stochastic sensing at single molecular level has been widely reported through the detection of transient ionic current changes induced by geometry blockage due to analytes translocation. Novel properties, including ion current rectification (ICR), memristive and memcapacitive behaviors were reported. These fundamental properties of nanochannels
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39

Mendenhall, Jonathan David. "Theoretical and simulations-based modeling of micellization in linear and branched surfactant systems." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/79026.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2012.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 446-471).<br>Surfactants are chemically-heterogeneous molecules possessing hydrophilic (head) and hydrophobic (tail) moieties. This dual nature of surfactants leads to interesting phase behavior in aqueous solution as a function of surfactant concentration, including: (i) formation of surfactant monolayers at surfaces and interfaces, and (ii) self-assembly into finite aggregates (micelles) in the bulk solution beyond th
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Lin, Shangchao. "Carbon nanotubes and graphene in aqueous surfactant solutions : molecular simulations and theoretical modeling." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/78174.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Mechanical Engineering, 2012.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 130-148).<br>This thesis describes combined molecular simulations and theoretical modeling studies, supported by experimental observations, on properties and applications of carbon nanotubes (CNTs) and graphene sheets dispersed in aqueous surfactant solutions. In particular, the role of the bile salt anionic surfactant, sodium cholate (SC), in dispersing single-walled carbon nanotubes (SWCNTs) and graphene sheets in a
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41

Mosyagin, Igor. "Development and applications of theoretical algorithms for simulations of materials at extreme conditions." Doctoral thesis, Linköpings universitet, Teoretisk Fysik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-136447.

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Materials at extreme conditions exhibit properties that differ substantially from ambient conditions. High pressure and high temperature expose anharmonic, non-linear behavior, and can provoke phase transitions among other effects. Experimental setups to study that sort of effects are typically costly and experiments themselves are laborious. It is common to apply theoretical techniques in order to provide a road-map for experimental research. In this thesis I cover computational algorithms based on first-principles calculations for high-temperature and high-pressure conditions. The two thorou
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42

Sinha, Banita. "Physicochemical and theoretical investigations on the synthesis characterization and optoelectronic properties of nanoparticles." Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2625.

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43

Rudzinsky, Michael Steven. "Theoretical and Simulation Studies of a Driven Diffusive System." Diss., Virginia Tech, 2000. http://hdl.handle.net/10919/26162.

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We explore steady-state properties of a driven lattice gas, which is a simple model of interacting many-particle systems, driven far from equilibrium by an external field. First, we study a system on a square lattice with periodic boundary conditions (PBC) along both principal lattice axes, while the drive acts along only one of these axes. For such systems, we analyze the full distribution of structure factors. Next, we investigate the effects of imposing other boundary conditions on the system. In particular, we focus on models with shifted periodic boundary conditions (SPBC) along one axis
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Lee, Jae Myoung. "Experimental and theoretical studies of the fabrication of nanoparticles using a high power pulsed laser /." Digital version accessible at:, 2000. http://wwwlib.umi.com/cr/utexas/main.

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45

Moix, Jeremy Michael. "Molecular Dynamics and Stochastic Simulations of Surface Diffusion." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14580.

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Despite numerous advances in experimental methodologies capable of addressing the various phenomenon occurring on metal surfaces, atomic scale resolution of the microscopic dynamics remains elusive for most systems. Computational models of the processes may serve as an alternative tool to fill this void. To this end, parallel molecular dynamics simulations of self-diffusion on metal surfaces have been developed and employed to address microscopic details of the system. However these simulations are not without their limitations and prove to be computationally impractical for a variety of chemi
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46

Fung, Kin-Hung. "Theoretical study of the plasmonic modes of metal nanoparticle arrays and their optical responses /." View abstract or full-text, 2008. http://library.ust.hk/cgi/db/thesis.pl?PHYS%202008%20FUNG.

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47

Bhandari, Ghadendra B. "Synthesis and AB-Initio Simulations of Colloidal PBS Nanosheets." Bowling Green State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1403519605.

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48

Oymak, Huseyin. "Theoretical Investigation Of Altini Ternary Clusters: Density Functional Theory Calculations And Molecular Dynamics Simulations." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605104/index.pdf.

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This doctoral study consists of three parts. In the first part, structural and electronic properties of Al_kTi_lNi_m (k+l+m=2,3) microclusters have been investigated by performing density functional theory (DFT) calculations within the B3LYP [which comprises the Becke-88 exchange functional and the correlation functional of Lee, Yang, and Parr] and the effective core potential (ECP) level. Dimers and trimers of the elements aluminum, titanium, and nickel, and their binary and ternary combinations have been studied in their ground states. The optimum geometries, possible dissociation channels,
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Gómez, Oscar. "MIMO Radar with colocated antennas : theoretical investigation, simulations and development of an experimental platform." Thesis, Paris Est, 2014. http://www.theses.fr/2014PEST1088/document.

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Abstract:
Un radar MIMO (Multiple Input Multiple Output) est un système radar qui utilise plusieurs antennes émettrices et réceptrices, dans lequel les formes d'ondes émises peuvent être indépendantes. Par rapport aux radars utilisant des antennes en réseaux phasés, les radars MIMO offrent davantage de degrés de liberté, ce qui permet d'améliorer les performances du système en termes de détection et localisation. La technique MIMO offre également la possibilité de synthétiser un diagramme de rayonnement désiré par une définition judicieuse des formes d'ondes émises. Dans la mesure où les paramètres des
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50

Koch, Caleb Maxwell. "Theoretical and Computational Generalizations on Hyperthermia using Magnetic Nanoparticles including Optimization, Control, and Aggregation." Thesis, Virginia Tech, 2014. http://hdl.handle.net/10919/64994.

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Iron Oxide Nanoparticles (IONPs) are a multifunctional nano-material that allows for MRI imaging, intravenous-controlled drug movement, and hyperthermia. The objective of this study is to optimize and control IONP hyperthermia and cope with aggregation using Finite Element (FE) Modeling and statistical physics. The FE model is first used to demonstrate the advantages of changing IONP heat dissipation in time, which can increase energy density inside tumors while decreasing the energy delivered in healthy tissue. Here, this is defined as target-specificity. Second, this model is used to dem
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