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Dissertations / Theses on the topic 'Computer simulations'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Archer, T. D. "Computer simulations of calcite." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596141.

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In this dissertation I have created and applied a parametric model for bulk carbonate materials. The new empirical model for carbonates is stable for a wide range of carbonate structures and reproduces experimental results with reasonable accuracy. To study the surface of calcite the ab initio code SIESTA has been used. New implementation has been introduced into the SIESTA code to allow the calculation of effective charges using the modern theory of polarisation. Using these charges the calculation of the long range electrostatic effects, which are removed by the zero electric field boundary

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2

Tara, Sylvia. "Computer simulations of acetylcholinesterase /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 1998. http://wwwlib.umi.com/cr/ucsd/fullcit?p9908501.

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3

Trobro, Stefan. "Computer simulations of ribosome reactions." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8429.

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<p>Peptide bond formation and translational termination on the ribosome have been simulated by molecular mechanics, free energy perturbation, empirical valence bond (MD/FEP/EVB) and automated docking methods. Recent X-ray crystallographic data is used here to calculate the entire free energy surface for the system complete with substrates, ribosomal groups, solvent molecules and ions. A reaction mechanism for peptide bond formation emerges that is found to be catalyzed by the ribosome, in agreement with kinetic data and activation entropy measurements. The results show a water mediated network

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4

Wang, Jun. "Computer simulations of personal robots." Thesis, University of Ottawa (Canada), 1993. http://hdl.handle.net/10393/6477.

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It has been recognized for some time that persons with severe physical disabilities could benefit greatly if they had a personal robot under their control. Such kind of robots has been available for several years, but the acceptence by disabled persons has been very slow. One of the reasons is a concern for safety. If a robot arm is strong enough to bring food to a person's mouth, then it could do severe personal injury to the eyes or teeth in the event of an electronic or mechanical failure. In this thesis, a new approach of investigating a personal robot will be presented. A three-dimensiona

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5

Steinman-Veres, Marla. "Computer-aided instruction and simulations." Thesis, McGill University, 1987. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=63891.

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6

Williams, Haydn Wyn. "Computer simulations of protein folding." Thesis, University of Nottingham, 2011. http://eprints.nottingham.ac.uk/12180/.

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Computer simulations of biological systems provide novel data while both supporting and challenging traditional experimental methods. However, continued innovation is required to ensure that these technologies are able to work with increasingly complex systems. Coarse–grained approximations of protein structure have been studied using a lattice model designed to find low–energy conformations. A hydrogen–bonding term has been introduced. The ability to form β–sheet has been demonstrated, and the intricacies of reproducing the more complex α–helix on a lattice have been considered. An alternativ

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7

Ellison, Laurence J. "Computer simulations of tapered particles." Thesis, Sheffield Hallam University, 2008. http://shura.shu.ac.uk/3821/.

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We present here the results of a series of molecular dynamics (MD) simulations of systems of soft repulsive tapered particles. Essentially, the objective of the project was to investigate the effect that changing the degree of taper of these particles has on the collective behaviour of the system. The particle shapes were modelled using the parameterised Gaussian overlap (PHGO) contact function, which had previously been used in Monte Carlo (MC) studies of systems of hard particles with the same range of shapes [Phys. Rev. E <b>68</b>,021708 (2003)]. The work carried out falls into three main

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8

Claflin, Robert Alan. "Modeling control in computer simulations." Thesis, Monterey, California. Naval Postgraduate School, 1994. http://hdl.handle.net/10945/30927.

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This study outlines the design, implementation, and testing of the General Control Model as applied to the Future Theater-Level Model (FTLM) for the control of Joint and Allied Forces for all operational sides. The study develops a notion of battlefield control and describes the characteristics necessary to represent this notion of control in a computer simulation. Central to the implementation of the General Control Model is the robust capability for the user-analyst to describe any control relationship of research interest and to do so without having to alter the programming code. The user-a

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9

Jämbeck, Joakim P. M. "Computer Simulations of Heterogenous Biomembranes." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-101297.

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Molecular modeling has come a long way during the past decades and in the current thesis modeling of biological membranes is the focus. The main method of choice has been classical Molecular Dynamics simulations and for this technique a model Hamiltonian, or force field (FF), has been developed for lipids to be used for biological membranes. Further, ways of more accurately simulate the interactions between solutes and membranes have been investigated. A FF coined Slipids was developed and validated against a range of experimental data (Papers I-III). Several structural properties such as area

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10

Cook, Melanie Joanna. "Computer simulations of liquid crystals." Thesis, Durham University, 2000. http://etheses.dur.ac.uk/4341/.

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Molecular simulations performed on modern computers provide a powerful tool for the investigation of both static and dynamic properties of liquid crystals. In this thesis several properties of liquid crystal mesogens have been investigated using state-of-the-art Monte Carlo (MC) and molecular dynamics (MD) simulation techniques. The helical twisting power, βm, determines the pitch of the chiral nematic phase produced when a nematic liquid crystal is doped with a low concentration of chiral solute molecules. A new simulation technique that allows the prediction of both the sign and the magnitud

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11

Clow, Douglas James Menzies. "Computer simulations of laboratory experiments." Thesis, University of York, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.337650.

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12

Harun, Azmir. "Computer simulations of Zener pinning." Thesis, King's College London (University of London), 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.421469.

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13

Muslim, Abdul-Mueed. "Computer simulations of surfactant monolayers." Thesis, King's College London (University of London), 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.248123.

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14

Hopearuoho, Harri Ilmari. "Restrained computer simulations of proteins." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.614154.

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15

Dewar, Alastair. "Computer simulations of liquid crystals." Thesis, University of Edinburgh, 2005. http://hdl.handle.net/1842/13635.

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16

Robertson, Douglas. "Computer simulations of crushable aggregates." Thesis, University of Cambridge, 2000. https://www.repository.cam.ac.uk/handle/1810/283880.

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This dissertation considers a number of numerical simulations of crushable grains. It begins by describing the algorithms used in a 2-dimensional model in which grains crush according to a set of statistical rules, resulting in the emergence of fractal distributions of particle sizes and linear compression plots. In this simulation, grains were represented by closely packed triangles that fractured probabilistically on the basis of their size, number of neighbours and an overall macroscopic stress parameter. These algorithms allowed the location and identity of neighbouring elements to be dete

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17

Humpert, Anja. "Computer simulations of liquid crystals." Thesis, University of Warwick, 2016. http://wrap.warwick.ac.uk/81947/.

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In this thesis we studied nematic liquid crystals using molecular dynamics simulations based on the coarse grained Gay-Berne potential. The elastic and dynamical properties of the nematic bulk were calculated and the impact of the system size and simulation run time were investigated showing that both have to be considered carefully. For the bend fluctuations we observed propagating modes for the director and velocity components. This contradicts statements found in the literature that assume these modes are overdamped. We derive from nematodynamics that this assumption may not be valid for al

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18

Dametto, Mariangela. "Computer simulations of apomyoglobin folding." [Tampa, Fla] : University of South Florida, 2009. http://purl.fcla.edu/usf/dc/et/SFE0003195.

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19

Singh, Harpreet. "Computer simulations of realistic microstructures implications for simulation-based materials design/." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/22564.

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Thesis (Ph. D.)--Materials Science and Engineering, Georgia Institute of Technology, 2008.<br>Committee Chair: Dr. Arun Gokhale; Committee Member: Dr. Hamid Garmestani; Committee Member: Dr. Karl Jacob; Committee Member: Dr. Meilin Liu; Committee Member: Dr. Steve Johnson.

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20

Bouyer, Maouen Abdelkarim. "Computer simulations of alkane-zeolite systems." Doctoral thesis, Universite Libre de Bruxelles, 1998. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/212049.

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21

Salih, Rangeen. "Computer simulations of biomolecules and membranes." Thesis, Cardiff University, 2016. http://orca.cf.ac.uk/96847/.

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The important properties of biological membranes such as elasticity and structure, and their interaction with nanoparticles is of great importance to nanomedicine applications such as drug delivery and gene therapy. This thesis reports on studies carried out using molecular dynamics (MD) simulations to investigate the physics and chemistry of POPC lipid bilayer membranes and their interactions with ions and nanoparticles. In this study two techniques were employed; all atomic (AA) and coarse grained (CG) MD simulations. In the first part of our investigations, the elastic properties of a 1-pal

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22

Vaitheeswaran, Subramanian. "Computer Simulations of Partially Confined Water." Fogler Library, University of Maine, 2004. http://www.library.umaine.edu/theses/pdf/VaitheeswaranS2004.pdf.

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23

Shkulipa, Sergey Alfredovich. "Computer simulations of lipid bilayer dynamics." Enschede : University of Twente [Host], 2006. http://doc.utwente.nl/57618.

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24

Wohlert, Jakob. "Atomistic computer simulations of lipid bilayers." Doctoral thesis, Stockholm : AlbaNova universitetscentrum, Kungliga tekniska högskolan, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4264.

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25

Rees, S. "Stochastic computer simulations of viscous fingering." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.235262.

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This thesis aims to develop a computer simulation of the process that occurs when one displaces a viscous fluid such as oil by a less viscous one such as water in a porous medium. Chapter 1 outlines the problem and explains why a computer simulation rather than analytical treatment is necessary for the problem. Previous computer simulations of the problem are reviewed and their respective advantages and disadvantages are considered. Chapter 2 introduces the concept of 'simulated annealing', a stochastic computational technique for solving minimisation problems with many variables and this tech

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26

Mcbride, John. "Computer simulations of anisotropic colloidal particles." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/computer-simulations-of-anisotropic-colloidal-particles(7c516a14-1be0-4450-a703-7048937f66d0).html.

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Self-assembly of colloidal particles into ordered structures is hailed as the preferred route to production of functional devices on the nanometre and micron length scales. The shape of a colloidal particle is one of the most influential factors determining the type of ordered structure that is assembled. Thus this thesis is devoted to understanding the role of particle shape on phase behaviour of colloidal systems. The effect of particle shape is isolated by using computer simulations to model particles as hard, anisotropic bodies which interact via purely repulsive interactions. Two particle

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27

Stephens, Philip John. "Computer simulations of high energy physics." Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.616051.

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28

Wood, Dean. "Computer simulations of polymers and gels." Thesis, University of Edinburgh, 2013. http://hdl.handle.net/1842/8908.

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Computer simulations have become a vital tool in modern science. The ability to reliably move beyond the capabilities of experiment has allowed great insights into the nature of matter. To enable the study of a wide range of systems and properties a plethora of simulation techniques have been developed and refined, allowing many aspects of complex systems to be demystified. I have used a range of these to study a variety of systems, utilising the latest technology in high performance computing (HPC) and novel, nanoscale models. Monte Carlo (MC) simulation is a commonly used method to study the

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29

Kapla, Jon. "Computer Simulations of Membrane–Sugar Interactions." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-127402.

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Carbohydrate molecules are essential parts of living cells. They are used as energy storage and signal substances, and they can be found incorporated in the cell membranes as attachments to glycoproteins and glycolipids, but also as free molecules. In this thesis the effect of carbohydrate molecules on phospholipid model membranes have been investigated by the means of Molecular Dynamics (MD) computer simulations. The most abundant glycolipid in nature is the non-bilayer forming monogalactosyldiacylglycerol (MGDG). It is known to be important for the membrane stacking typical for the thylakoid

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30

Miyake, Taketoshi. "Computer Simulations of Electrostatic Solitary Waves." 京都大学 (Kyoto University), 2000. http://hdl.handle.net/2433/157008.

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本文データは平成22年度国立国会図書館の学位論文(博士)のデジタル化実施により作成された画像ファイルを基にpdf変換したものである<br>Kyoto University (京都大学)<br>0048<br>新制・課程博士<br>博士(情報学)<br>甲第8488号<br>情博第14号<br>新制||情||2(附属図書館)<br>UT51-2000-F392<br>京都大学大学院情報学研究科通信情報システム専攻<br>(主査)教授松本紘, 教授橋本弘蔵, 教授大村善治<br>学位規則第4条第1項該当

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31

Petrenko, Roman. "Computer Simulations of Resilin-like Peptides." University of Cincinnati / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1267737157.

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32

Goldstein, Alexandra Susan. "Computer simulations of amorphous copper-zirconium /." Thesis, Connect to this title online; UW restricted, 1995. http://hdl.handle.net/1773/8629.

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33

Ostler, Thomas Andrew. "Computer simulations of ultrafast magnetisation reversal." Thesis, University of York, 2012. http://etheses.whiterose.ac.uk/3953/.

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Magnetisation reversal is a process that is of paramount technological importance, as well as fascinating scientists in the field. Despite its importance, only recently have scientists begun to probe the limits of what can be achieved. Driven by consumer desire for compact devices using large scale storage, the size and time limit of magnetisation reversal have begun to be unravelled by exciting experiments using large scale national facilities and state of the art modelling. In the work presented here we develop a model of a ferrimagnetic material parameterised on experimental observations. T

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34

Hoare, A. "Computer simulations of particulate recording media." Thesis, University of Central Lancashire, 1992. http://clok.uclan.ac.uk/18890/.

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In order to further understand the behaviour of magnetic recording media the relationship between the microscopic and the macroscopic behaviour must be more precisely understood. Computer simulations are an invaluable tool in the development and testing of models of these media. Presented here are several computer simulations of particulate recording media, based on models of their microscopic behaviour. The simulations were used to probe the macroscopic behaviour of the systems and relate this to the microscopic models used. The four areas covered are: Time dependence in magnetic systems. A r

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35

Wu, Ji. "Computer simulations of functional solid oxides." Thesis, Imperial College London, 2016. http://hdl.handle.net/10044/1/48016.

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Several novel mixed ionic-electronic conductors (MIECs) based on the oxygen interstitial diffusion mechanism have been developed and studied for the past decade. This kind of materials has the potential to be used as the cathode of intermediate temperature solid oxide fuel cell (IT-SOFC) systems. Among them, the La2NiO4+δ Ruddlesden-Popper (RP) and the CeNbO4+δ fergusonite materials attract particular attention due to their interesting properties. These materials are capable to take extra oxygen and become oxygen ion conductor without any aliovalent doping. To understand more about their catal

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36

Bordignon, Giuliano. "Simulations of ferromagnetic nano structures." Thesis, University of Southampton, 2008. https://eprints.soton.ac.uk/65634/.

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The magnetic properties of nanometre-scale structures are of fundamental scientific interest and have the potential to play a major role in future data storage technologies. In particular, arrays of small magnetic elements, also called bit-patterned media, are one of the most promising candidates for the future generation of data storage devices. In this thesis we study potential bit patterned element geometries which are below 1 micrometre in size. Their magnetic behaviour is hard to predict using analytical methods and computer simulations are the principal tool for in-depth analysis. The re

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37

Buchta, Christian, and Sara Dolnicar. "Learning by simulation. Computer simulations for strategic marketing decision support in tourism." SFB Adaptive Information Systems and Modelling in Economics and Management Science, WU Vienna University of Economics and Business, 2003. http://epub.wu.ac.at/1718/1/document.pdf.

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This paper describes the use of corporate decision and strategy simulations as a decision-support instrument under varying market conditions in the tourism industry. It goes on to illustrate this use of simulations with an experiment which investigates how successful different market segmentation approaches are in destination management. The experiment assumes a competitive environment and various cycle-length conditions with regard to budget and strategic planning. Computer simulations prove to be a useful management tool, allowing customized experiments which provide insight into the functio

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38

Fälth, Lina. "Computer simulations of open acoustic Sinai billiards." Thesis, Linköping University, The Department of Physics, Chemistry and Biology, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-4774.

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<p>In this work we have studied energy flow in acoustic billiards, focusing on irregular billiards with and without current effects. The open systems were modeled with an imaginary potential as a source and drain. We have used the finite difference method to model the billiards. General features of the systems are reported and effects of the measuring probe on the wave function are discussed.</p>

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39

Mao, Yuxiong. "Computer simulations of realistic three-dimensional microstructures." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/33954.

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A novel and efficient methodology is developed for computer simulations of realistic two-dimensional (2D) and three-dimensional (3D) microstructures. The simulations incorporate realistic 2D and 3D complex morphologies/shapes, spatial patterns, anisotropy, volume fractions, and size distributions of the microstructural features statistically similar to those in the corresponding real microstructures. The methodology permits simulations of sufficiently large 2D as well as 3D microstructural windows that incorporate short-range (on the order of particle/feature size) as well as long-range (hundr

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40

Shipp, Clanton Carlton III. "An interactive input analyzer for computer simulations." Thesis, Georgia Institute of Technology, 1997. http://hdl.handle.net/1853/24913.

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41

Melaugh, Gavin Mark. "Computer simulations of liquids with intrinsic microporosity." Thesis, Queen's University Belfast, 2013. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.602588.

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Designing porous materials capable of hosting molecular species in cavities of molecular dimensions is an important goal in materials science and engineering. Contrary to the small, transient cavities that exist in the interstitial voids between the molecules of any conventional liquid, a "porous liquid" possesses well-defined, permanent voids inherent to the molecular architecture of the liquid molecules. The efficacy of such a microporous liquid lies in the ability of these intramolecular cavities to selectively house molecular guests. In this thesis we use computer simulations to embark on

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42

Hsu, C. T. "Computer simulations on hot rolling of steel." Thesis, Swansea University, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.637323.

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43

Xu, Jiabin. "Computer Simulations of Protein Folding and Evolution." Thesis, Harvard University, 2013. http://dissertations.umi.com/gsas.harvard:11058.

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Computer simulations for investigating protein folding and evolution are presented. In chapter 1, an all-atom model with a knowledge-based potential is used to study the folding kinetics of Formin-Binding protein. We study the folding kinetics by performing Monte Carlo simulations. We examine the order of formation of two beta-hairpins, the folding mechanism of each individual beta-hairpin, and transition state ensemble (TSE) and compare our results with experimental data and previous computational studies. Further, a rigorous Pfold analysis is used to obtain representative samples of the TSEs

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44

Crute, Stephen John. "Computer simulations of green spruce aphid populations." Thesis, University of Ulster, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.281228.

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45

Glover, Matthew. "Path integral computer simulations of liquid water." Thesis, University of York, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.399637.

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46

Pinsook, Udomsilp. "Computer simulations of martensitic transition in zirconium." Thesis, University of Edinburgh, 1999. http://hdl.handle.net/1842/11262.

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The martensitic transition in zirconium is a first order solid-to-solid transition which transforms from body-centred-cubic (bcc) to hexagonal close-packed (hcp) structure. By using a Finnis-Sinclair type many-body potential derived for zirconium and molecular dynamics (MD) methods, a large number of simulations have been studied with the implementation of Nosé-Hoover thermostat and Parrinello-Raman scheme. We found that the transition is a result of the instability of a transverse N-point phonon in the bcc lattice which can be stabilised by the large fluctuation of the anharmonic effect above

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47

Simpson, Stephen Charles. "Computer simulations of Fréchet dendrimers in solutions." Doctoral thesis, University of Cape Town, 2005. http://hdl.handle.net/11427/6363.

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Includes bibliographical references (leaves 187-210).<br>The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are

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48

Marchand, Gabriel. "Advanced Computer Simulations of Nafion / Water Systems." Thesis, Bordeaux 1, 2012. http://www.theses.fr/2012BOR14553/document.

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Les membranes fluorées sont utilisées en particulier dans les dénommées piles à combustible à membrane électrolyte polymère. Grâce à sa grande mobilité en protons, le célèbre ionomer Nafion® (Dupont) est un matériau de référence pour les applications liées aux piles à combustible. En présence d’eau ou d’autres solvants hydrophiles la membrane se sépare en une matrice polymérique hydrophobe et une sous-phase aqueuse contenant des clusters d’eau et ions, dont les tailles et la connectivité augmente quand la quantité d’eau augmente [1]. Quelle est la morphologie du Nafion et la structure du solva

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49

Kirchhoff, Paul D. "Computer simulations of cryptophane host-guest systems /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 1998. http://wwwlib.umi.com/cr/ucsd/fullcit?p9835380.

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50

Villa, Francesco. "Computer simulations to engineer PDZ-peptide recognition." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLX076/document.

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Les interactions protéine-protéine (IPPs) médient la signalisation cellulaire. Leur ingénierie peut fournir des informations et conduire au développement de molécules thérapeutiques. Les domaines PDZ sont des médiateurs importants de IPPs. Elles lient les 4--10 résidus C-terminaux de protéines cibles. Elles lient aussi les peptides correspondants, qui peuvent servir de systèmes modèles ou d'inhibiteurs. Nous avons développé deux approches computationnelles et les avons appliquées au domaine PDZ de la protéine Tiam1, un facteur d'échange pour la protéine Rac, impliqué dans la protrusion neurona

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