The aim of the study was to compare the effects of the use of interactive computer simulations for cognitive load change of grade 11 learners in the acquisition of knowledge and a science process skill in geometrical optics. Both the use of computer simulations and traditional teaching was teacher centred. The study was done in a rural area in South Africa, in the Limpopo Province in the district of Vhembe. The theoretical framework was based on the information processing model. Within the non-equivalent quasi experimental design a switching replications design study was used whereby 105 learners in four schools took part. This study found that in terms of the acquisition of knowledge, female learners gained more by the use of simulations than their male counterparts. No significant effect was found in the acquisition of the skill when computer simulations were used. Initial reduction of cognitive load was found when simulations were used and with time this increased. Experienced educators reduced the cognitive load through use of their knowledge and expertise and their role needs to be highlighted. Further studies are suggested to study the effect of a learner centred approach on decreasing the cognitive load and its effect on the acquisition of knowledge and skills. / Mathematics, Science and Technology Education / D. Phil. (Mathematics, Science and Technology Education with specialisation in Physics Education)

Chain conformations and the presence of chain overlaps and entanglements in dilute polymer solutions have been analyzed. The fundamental problem of existence of chain overlaps in dilute solutions is related to the drag reduction phenomenon (DR). Even though DR occurs in solutions with the concentration of only few parts per million (ppm), some theories suggest that entanglements may play an important role in DR mechanism. Brownian dynamics technique have been used to perform simulations of dilute polymer solutions at rest and under shear flow. A measure of interchain contacts and two different measures of entanglements have been devised to evaluate the structure of polymer chains in solution. Simulation results have shown that overlaps and entanglements do exist in static dilute solutions as well as in solutions under shear flow. The effect of solution concentration, shear rate and molecular mass have been examined. In agreement with the solvation theory of DR mechanism, simulation results have demonstrated the importance of polymer + polymer interactions in dilute solutions.

Educators considering implementing a computer simulation must decide on the optimum placement of the simulation in the unit of instruction to maximize student learning. This study examined student achievement using two different placements for the computer simulation, The Civil War, in a unit of instruction of 8th grade American History students in a suburban middle school.

Simulações por computador permitem reduzir custo e, muitas vezes, realizar experimentos que na vida real seriam impraticáveis, ou por questões ambientais (explosões nucleares), ou por fatores que estão fora do controle do ser humano (colisões entre estrelas). Entretanto, e muito difícil manipular e analisar as centenas de gigabytes, ou mesmo terabytes, que tais simulações produzem como resultado. Os trabalhos que lidam com tais conjuntos de dados, tipicamente, empregam tanto técnicas de visualização científica como técnicas de visualização da informação, em geral refletindo o comportamento dos dados em um único instante de tempo. Entretanto, a análise da evolução temporal e a disponibilização de representações visuais integradas ainda é um grande desafio. Esse trabalho introduz diversas estratégias buscando tratar estes problemas, as quais tem em comum a utilização de projeções multidimensionais para apoiar a análise exploratória dos de dados, tanto em um instante de tempo específico, como ao longo da evolução temporal. O objetivo é favorecer a localização de grupos de elementos com comportamento similar e acompanhar sua evolução ao longo da simulação. Uma das estratégias introduzidas resume o comportamento temporal dos dados multidimensionais em uma única visualização, o que permite rastrear as entidades com comportamento similar e analisá-las ao longo da simulação / Computer simulations of physical phenomena allow reducing costs and studying behavior that would be unfeasible to observe in real life situations, either due to environmental limitations, e.g., a nuclear explosion, or due to factors that are beyond human control (e.g., collisions between stars). Millions of primitives (voxels, vertices or particle) may be required to accurately capture system behavior, thus generating very large data sets that are typically time-varying and multidimensional, as multiple simulation variables describe each primitive. Therefore, analyzing the hundreds of gigabytes or even terabytes resulting from these simulations remains a challenge. Current solutions that handle this type of data usually rely on Scientific or Information Visualization techniques, but typically revealing data behavior at a particular time instant. It remains a major challenge to provide visualizations capable of assisting analysts trying to inspect and understand behavior along the temporal domain. This work is an attempt in this direction, introducing several strategies to handle these problems. They have in common the use of multidimensional projection techniques to support exploratory analysis of simulation data, both at specic time instants and along the simulation as a whole. The goal is to favor the perception of groups of elements showing similar behavior and track their temporal evolution. One of the strategies introduced summarizes, in a single visual representation, the temporal behavior of the multidimensional data space, thus allowing analysts to identify and analyze the entities with similar behavior along the simulation

Zhao Yibin. / Thesis submitted in: November 2001. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. / Includes bibliographical references (leaves 103-111). / Abstracts in English and Chinese. / Abstract --- p.I / ACKNOWLEDGEMENT --- p.V / Table of Contents --- p.VIII / List of Tables --- p.IX / List of Figures --- p.X / Chapter Chapter 1 --- Introduction --- p.1 / Chapter 1.1 --- Research background and problem statement --- p.1 / Chapter 1.2 --- Research objectives --- p.6 / Chapter 1.3 --- Methodology --- p.7 / Chapter 1.4 --- Significance of this study --- p.9 / Chapter 1.5 --- Organization of the thesis --- p.10 / Chapter Chapter 2 --- "Literature review: wildfire behavior simulation, Web GIS and public participation GIS" --- p.11 / Chapter 2.1 --- Introduction --- p.11 / Chapter 2.2 --- Investigating wildfire behavior --- p.12 / Chapter 2.3 --- Modeling wildfire with GIS --- p.20 / Chapter 2.4 --- Emergence of the Web GIS --- p.27 / Chapter 2.5 --- New agenda from public participation --- p.28 / Chapter 2.6 --- Summary --- p.31 / Chapter Chapter 3 --- System design: requirements analysis and feasibility analysis --- p.34 / Chapter 3.1 --- Introduction --- p.34 / Chapter 3.2 --- Analysis of functions requirement --- p.35 / Chapter 3.3 --- A host of solutions --- p.41 / Chapter 3.4 --- Summary --- p.52 / Chapter Chapter 4 --- Simulating the wildfire --- p.53 / Chapter 4.1 --- Physical Setting of experiment area and data preparation --- p.53 / Chapter 4.2 --- Adaptation and formularization of the Rothermel's fire behavior model --- p.60 / Chapter 4.3 --- Fire spreading algorithm --- p.66 / Chapter 4.4 --- Defining wildfire with Object Oriented Design (OOD) method --- p.71 / Chapter 4.5 --- Summary --- p.74 / Chapter Chapter 5 --- Participation process with interactive tools empowered by IT technologies --- p.76 / Chapter 5.1 --- Comprehending the problem in an interactive way --- p.76 / Chapter 5.2 --- Performing wildfire simulation --- p.81 / Chapter 5.3 --- Submitting of end users comments --- p.84 / Chapter 5.4 --- Discussion bulletin board --- p.94 / Chapter 5.5 --- Summary --- p.96 / Chapter Chapter 6 --- Discussions and conclusions --- p.98 / Chapter 6.1 --- Research limitations and discussions --- p.98 / Chapter 6.2 --- Conclusions --- p.99 / BIBLIOGRAPHY --- p.103 / Appendix 1 .Defining MapService with ArcXML --- p.112 / Appendix 2.Defining MapNotes with ArcXML --- p.112

L’émission de paires de neutrons par les noyaux riches en neutrons 18C et 20O (isotones N = 12) est étudié par réactions de knock-out d’un nucléon des faisceaux secondaires 19N et 21O, peuplant ainsi des états non liés jusqu’à 15 MeV au-dessus de leur seuil d’émission deux neutrons. L’analyse des corrélations des triples coïncidences fragment+n+n montre que la décroissance 19N(−1p)→18C → 16C+n+n est clairement dominée par l’émission directe de paires. Les corrélations n-n, les plus grandes jamais observées, suggèrent la prédominance d’un coeur de 14C entouré de quatre neutrons arrangés en paires très corrélées. De plus, une importante compétition du mode de décroissance séquentiel est observée dans la décroissance 21O(−1n) → 20O → 18O+n+n, interprétée par la déformation causée par le knock-out d’un neutron très lié ayant pour effet de casser le cœur de 16O et ainsi de réduire le nombre de paires.De plus, les états non liés du 26F et 28F sont étudiés. Les deux systèmes étant peuplés par knock-out d’un nucléon du 27F dans le cas du 26F et du 29Ne ou du 29F pour 28F. Cinq états ont été observés pour 26F avec en particulier l’état de plus basse énergie (0.39 MeV) identifié comme l’état 3+ résultant du couplage d5/2 ⊗ d3/2 . Pour 28F, cinq états ont aussi été observés et l’état fondamental (200 keV) a été identifié comme étant de parité négative, plaçant ainsi 28F dans l’îlot d’inversion. / The emission of neutron pairs from the neutron-rich N = 12 isotones 18C and 20O has been studied by high-energy nucleon knockout from 19N and 21O secondary beams, populating unbound states of the two isotones up to 15 MeV above their two-neutron emission thresholds. The analysis of triple fragment-n-n correlations shows that the decay 19N(−1p) → 18C → 16C+n+n is clearly dominated by direct pair emission. The two-neutron correlation strength, the largest ever observed, suggests the predominance of a 14C core surrounded by four neutrons arranged in strongly correlated pairs. On the other hand, a significant competition of a sequential branch is found in the decay 21O(−1n) → 20O → 18O+n+n, attributed to its formation through the knockout of a deeply-bound neutron that breaks the 16O core and reduces the number of pairs.Moreover, unbound states in 26F and 28F have been studied. The two systems were probed using single-nucleon knockout reaction from secondary beams of 27F respectively in the case of 26F, and 29Ne and 29F for 28F. Five possible states have been identified in 26F, with in particular the lowest energy one (0.39 MeV) being identified as the 3+ state resulting from the d5/2 ⊗ d3/2 coupling. In the case of 28F, five unbound state have also been observed and in particular its ground state (200 keV) has been identified as a negative parity state, meaning that 28F is located inside the island of inversion.

The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. Additional computational methods, such as homology modelling and automated substrate docking, were necessary to generate a 3D model and a reactive substrate conformation before the reaction mechanism in HAP could be investigated. HAP is found to be an aspartic protease with a peptide cleaving mechanism similar to plasmepsin II. The major difference between these enzymes is that the negatively charged tetrahedral intermediate is stabilized by the charged histidine in HAP while in Plm II it is a neutral aspartic acid. Also the reaction mechanism for two other aspartic proteases, cathepsin D and HIV-1 protease, was simulated. These enzymes are relevant both for the inhibitor selectivity and for obtaining a general picture of catalysis in aspartic proteases. Another project involves inhibitor design towards plasmepsins. In particular, Plm II directed inhibitors based on the dihydroxyethylene scaffold have been characterized computationally. Molecular dynamics (MD) simulations were used to propagate the investigated system through time and to generate ensembles used for the calculation of free energies. The ligand binding affinities were calculated with the linear interaction energy (LIE) method. The most potent inhibitor had a Ki value of 6 nM and showed 78 % parasite inhibition when tested on red blood cells infected by malaria parasite P. falciparum. Citrate synthase is part of the citric acid cycle and is present in organisms that live in cold sea water as well as hot springs. The temperature adaptation of citrate synthase to cold and heat was investigated in terms of the difference in transition state stabilization between the psychrophilic, mesophilic and hyperthermophilic homologues. The EVB, FEP and MD methods were used to generate reaction free energy profiles. The investigated energetics points toward the electrostatic stabilization during the reaction as the major difference between the different citrate synthase homologues. The electrostatic stabilization of the transition state is most effective in the following order of the citrate synthase homologues: hyperthermophile, mesophile, psycrophile. This could be a general rule for temperature adaptation of enzyme catalysis.

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A new and general procedure is described for a detailed analysis of time-resolved fluorescence depolarisation data in the presence of electronic energy migration. An isotropic ensemble of bifluorophoric molecules (D1-R-D2) has been studied to demonstrate its utility. Intramolecular donor-donor energy migration occurs between the two donor groups (D), which are covalently connected to a rigid linker group (R). These groups undergo restricted reorientational motions with respect to the R group. The analysis of depolarisation data basically involves the search for best-fit parameters which describe the local reorienting motions, the interfluorophore D1-D2 distance, as well as the mutual orientations of the donors. For this, the analysis is partly performed in the Fourier domain and the best-fit parameters are determined by using an approach based on a Genetic Algorithm. The energy migration process has been described by using Monte Carlo simulations and an extended Förster theory. It is found that this theory provides the least time-consuming computational method. Since one-photon and two-photon excited fluorescence experiments can be applied for energy migration studies, a general and unified theoretical formulation is given. To exemplify the developed quantitative approach the depolarisation of the fluorescence in the presence of electronic energy migration within a bis-(9-anthrylmethylphosphonate) bisteroid molecule has been studied by time-resolved two-photon excited fluorescence depolarisation experiments. To solely obtain information about local reorientations of the 9-anthrylmethyl group, also the mono-(9-anthrylmethylphosphonate) bisteroid was studied, which enabled modelling of the ordering potential of the donor. Values of the two-photon absorption tensor components were obtained. To describe the discrepancy between the measured values of the initial anisotropy and fundamental anisotropy predicted by theory the distribution of absorption tensor caused by fast processes have been introduced. An angular parameter of absorption tensor was determined. Reasonable values of the distance between the 9-anthrylmethyl groups, as well as for their mutual orientation were obtained.