The expansion ratio (defined as the ratio of the expanded thickness to the original thickness) of intumescent coatings is the most important quantity that determines their fire protection performance. This thesis explores two possible methods of predicting intumescent coating expansion: an analytical method, and a detailed numerical simulation method using Smoothed Particle Hydrodynamics (SPH).The analytical method is based on a cell-model and predicts bubble growth due to pressure increase in viscous liquid with constant viscosity. It has been extended to non-uniform temperature field and temperature-dependent viscosity of intumescent melt. Accuracy of this extended analytical method is assessed by comparison against the cone calorimeter and furnace fire tests on intumescent coating protected steel plates with different intumescent coating thicknesses, steel plate thicknesses, and heating conditions. The extended analytical method is then used to investigate how intumescent coating expansion and intumescent coating effective thermal conductivity are affected by changing the coating thickness, the steel thickness and the fire condition (including smouldering fire). The main conclusion is that the expansion ratio decreases as the rate of heating increases. Therefore, the intumescent coating properties obtained from the Standard fire exposure may be safely used for slower realistic fires, but would produce unsafe results for faster fires. The second method explores the potential of a meshless numerical simulation: Smoothed Particle Hydrodynamics (SPH). SPH modelling of intumescent coating expansion has been implemented using the SPHysics FORTRAN open-source code as a platform. To check the validity of this modelling method, the modelling results are compared against theoretical solutions for surface tension (Young-Laplace theorem), and available numerical and analytical solutions for bubble expansion. A new algorithm for representing the mass transfer of gas into the bubble using SPH particle insertion and particle shifting scheme is presented to simulate the bubble expansion process. Close agreement with an analytical solution for the initial bubble expansion rate computed by SPH is obtained. Whilst this research has demonstrated the potential of using SPH to numerically simulate intumescent coating expansion, it has also revealed significant challenges that should be overcome to make SPH a feasible method to simulate intumescent coating expansion. The main challenges include:• Simulating gas-polymer flows when expansion is occurring where there are vastly different properties of these two fluids with a density ratio of about 1000. This high density ratio may easily cause numerical pressure noise, especially at the liquid-gas interface.• Extremely high computational cost necessary to achieve sufficient accuracy by using a large number of particles (higher resolution), especially for the multi-phase SPH program, and very small time step for the lighter fluid (air). • The behaviour of intumescent coatings involves expansion ratios on the order of 10-100 with thousands of bubbles which grow, merge and burst. Based on the results of this exploratory research, future improvements are outlined to further develop the SPH simulation method.

Thesis (M.Sc.(Chemistry)) -- University of Limpopo, 2020 / Breast cancer is a malignant tumour that starts in the cells of the breast. Many studies revealed aromatase (CYP19A1) and cyclin-dependent kinase 2 (CDK2) as possible therapeutic targets regarding breast cancer treatment, because they play crucial roles in anti-apoptotic processes during cell proliferation. Quinoxaline derivatives have attracted a great deal of attention due to their biological activities against fungi, virus, bacteria and cancer. Computer modelling was employed in order to reduce time and cost by searching the library of molecules and identifying those which are likely to bind to the drug target. A library of new one hundred (100) nitro and amino quinoxaline alkyne derivatives were successfully designed and screened against target proteins (CYP19A1 and CDK2) using virtual screening technique and thirteen (13) molecules were identified to be hit compounds against both targets with the docking score ranging from -6.143 to -8.372 kcal/mol as a measure of binding affinity. The hit compounds were subjected to IFD in order to identify tight binding through intermolecular interactions with active site residues of the binding pocket of the target proteins. All identified nitro and amino quinoxaline alkyne derivatives were successfully synthesised in a multi-step reaction sequence and their spectroscopic analysis (NMR, FTIR and MS) were in good agreement with the proposed structures in a good to moderate yield. The newly synthesised novel amino and nitro-quinoxaline derivatives were evaluated for anti-proliferative activity against breast cancer (MCF-7). Compound 59 showed to possess good inhibition against MCF-7 with an IC50 of 9.102 μM, whereas compounds 34, 54, 56 and 61 showed promising activity against MCF-7 with an IC50 value of < 50 μM. However, the MTT assay results showed that 59 was found to be toxic with an IC50 value of 0.205 μM against Raw 264.7 cell line. The dose response investigations showed that 31 and 34 have the promising anti-cancer activity against CYP19A and the correlation between molecular modelling (in-silico) and CYP19A inhibition activities (in- vitro), was established as compounds 31 and 34 were identified to bind to the drug target (CYP19A) with the docking score of -8.372 and 7.630 kcal/mol respectively. All the synthesized compounds were evaluated for the antitubercular activity against Mtb H37Rv strain as a secondary study. Compounds 57-62 with nitro-quinoxaline derivatives exhibited stronger inhibitory effects on Mtb H37Rv strain. In addition, compounds 60 and 62 were found to be most active against Mtb H37Rv with the high activity at MIC90 of <0.65 and <0.64 μM respectively. All active compounds are currently investigated for their cytotoxicity which have not been investigated before / National Research Foundation (NRF) and SASOL Inzalo Foundation

Femoroacetabular impingement (FAI) is recognized as a pathomechanical process that leads to hip osteoarthritis (OA). It is hypothesized that mechanical stimuli are prominent at higher range of motions in hips with cam FAI (aspherical femoral head-neck deformity). Adverse loading conditions can impose elevated mechanical stimuli levels at the articulating surfaces and underlying subchondral bone, which plays a predominant mechanical role in early OA. The aim of this research was to determine the levels of mechanical stimuli within the hip, examining the effects of severe cam impingement on the onset of OA, using patient-specific biomechanics data, CT data, and finite element analysis (FEA). Patient-specific hip joint reaction forces were applied to two symptomatic patient models and two control-matched models, segmented from patient-specific CT data. The finite element models were simulated to compare the locations and magnitudes of mechanical stimuli during two quasi-static positions from standing to squatting. Maximum-shear stress (MSS) was analyzed to determine the adverse loading conditions within the joint and strain energy density (SED) was determined to examine its effect on the initiation of bone remodelling. The results revealed that peak mechanical stimuli concentrations were found on the antero-superior acetabulum during the squatting position, underlying to the cartilage. The MSS magnitudes were significantly higher and concentrated for the FAI patients (15.145 ± 1.715 MPa) in comparison with the MSS magnitudes for the control subjects (4.445 ± 0.085 MPa). The FAI group demonstrated a slight increase in peak SED values on the acetabulum from standing (1.005 ± 0.076 kPa) to squatting (1.018 ± 0.082 kPa). Insignificant changes in SED values were noticed for the control subjects. Squatting orients the femoral head into the antero-superior acetabulum, increasing the contact area with the cartilage and labral regions, thus resulting in higher peaks behind the cartilage on the acetabulum. The resultant location of the peak MSS and SED concentrations correspond well with the region of initial cartilage degradation and early OA observed during open surgical dislocation. Due to the relatively low elastic modulus of the articular cartilage, loads are transferred and amplified to the subchondral bone. This further suggests that elevated stimuli levels can provoke stiffening of the underlying subchondral plate, through bone remodelling, and consequently accelerating the onset of cartilage degradation. Since mechanical stimuli results are unique to their patient-specific loading parameters and conditions, it would be difficult to determine a patient-specific threshold to provoke bone remodeling at this stage.

An introduction is given to the background theory and scientific literature of the major subject areas of interest in this thesis, namely the chemistry of free radical and anionic polymerisation, molecular weight control in each type of polymerisation, polymerisation reactors, computer simulation of polymerisation processes and polymer characterisation by gel permeation chromatography. A novel computer model has been devised, based on the analysis of the polymerisation process in terms of the reaction extent of each reactant and the use of generation functions to describe the concentration of living and dead polymeric species, for the free radical, solution polymerisation of methylmethacrylate in a CSTR. Both heat and mass balance expressions have been described. Conversion, Mn and Mw were monitored. To test the model a reactor was designed and constructed. A detailed description of the reactor and the experimental conditions used for the validation of the model are given. The results of these studies are presented and excellent agreement is shown between model predictions and experiments up to 30% conversion for Mn w and % conversion. A similar study is described for the anionic polymerisation of styrene in tetrahydrofuran as solvent, in a CSTR. In this work the computer model becomes 'stiff' when realistic rate constants are introduced in the kinetic expressions. Experimental difficulties were encountered in obtaining reproducible results in the anionic work. A new approach of using 'scavengers' as protecting agents for the living chains is described. A scavenger was successfully employed in the preparation of block copolymers using a tubular reactor. Block copolymerisation, in addition to providing a means of checking the number of the 'living' chains inside the reactor, is of interest in its own right. All the experimental findings are discussed in relation to the currently accepted views found in the scientific literature.

Violent crimes involving bloodshed may result in the formation of a number of blood drops that move through air and impact onto a surface producing a bloodstain pattern. Bloodstain Pattern Analysis (BPA), the analysis of the position, distribution, size and morphology of the stains within the pattern present at a crime scene, may provide information about the events that gave rise to the bloodshed. The location of blood origin, i.e. victim’s position at the moment of wounding and (or) wound location, determination is of major interest to BPA. This study investigated the dynamics of formation and flight of blood drops commonly found at a crime scene (so-called passive, cast-off, impact and gunshot drops) with the aim to facilitate blood origin determination. Features of blood drop formation at passive dripping with correlation to dripping surface characteristics were studied experimentally. A numerical scheme for accurate blood drop flight characteristics modelling, including oscillations, deformation and disintegration, was developed and validated against a number of analytical and experimental cases with special attention to the passive blood drop oscillations and ultimate deformation at terminal velocity, cast-off and impact blood drop deformation and breakup features. This provided an efficient and accurate method for typical blood drop flight reconstruction from the blood origin to impact as well as from the bloodstain location to the possible blood origin. Factors affecting blood drop trajectory and blood origin estimation were studied using the developed scheme.

Student Number : 9900772K - MSc research project - School of Civil and Environmental Engineering - Faculty of Engineering and the Built Environment / The hydration of cement is an exothermic reaction, which begins almost immediately upon contact with water. This produces a large amount heat that subsequently raises the temperature of the concrete mixture, creating a temperature gradient across the member. The temperature rise associated with hydration induces thermo-mechanical stresses. These stresses can cause damage to the structure, affecting the durability and in extreme cases the functionality of the structure. If the maximum rate of heat evolution experienced can be minimised through the selection of the constituents of a concrete mixture, then the thermal stresses that develop in the concrete can be reduced. The main aim of this research is to develop a knowledge of how the heat evolution characteristics of concrete are affected by changing certain concrete mixture parameters and ingredients. The focus is on the addition of three different cement extenders and varying the water/cement ratio. This will be a step towards the development of a model for predicting the thermal properties of concrete. As a part of this investigation, a prediction model for the change in heat rate in concrete was developed. The model is intended to predict the contribution of the individual clinker crystallographic phases in cement and the heat liberated in concrete during hydration.

"The construction of smoke hazard management systems in large buildings such as shopping malls, cinemas, airports and train stations are increasingly being based on performance based design. Hot smoke tests are a method of using simulated fire conditions to evaluate the functionality of the completed building and the installed systems without causing damage. The author amongst others performed hot smoke tests (HST) according to Australian Standard AS 4391 -1999 in several buildings. In some tests air temperatures, air speed and smoke optical density were recorded at several locations during the test of which two tests are reported. These were later modelled by the author using Fire Dynamic Simulator (FDS) to show that typical fire protection engineering consultant applying the computer model may reasonably predict some results comparable to a full sized simulation scenario. However, some aspects were not well predicted. The modelling was improved by the outcomes of an investigation of the relationship between fuel properties, plume temperature and dynamics, and grid sensitivity. Areas of potential further improvement were identified. This work highlighted that the conditions witnessed in a hot smoke test can provide a guide, but do not represent all aspects of a real fire or design fire scenario. Although the FDS hot smoke model predicted comparable results to the hot smoke test, whilst suitable for system design, computer modelling should never be used as a system installation certification tool. Data from hot smoke tests, if gathered cost effectively, can be a valuable resource for computer model verification."

This master thesis from Industrial Design Engineering, Product Design, at Luleå University ofTechnology, has been formulated and assigned by Polardörren AB. Today’s manufacturing companiesoften display their products by using sample products in physical stores. Polardörren AB is a doormanufacturing company located in northern Sweden and have a wish to be experienced as a creativeand flexible company. Competitors to Polardörren AB have started using digital software to let theircustomers experiment with the composition of their products. This provides huge possibilities inrepresentation, however, digital is not always better. Digital representations mean a complete lackof feeling for material or quality. Ideally you would be able to combine the freedom of the digitalworld with the feeling of the physical world, and this is where our model fits in perfectly. We havedeveloped a prototype that, with the use of modularity, can represent many of Polardörren AB’sproducts in an effective and compressed way. By using the same type of material as the companyuse in their regular products, we present the user with a similar feeling as from the real products.Neodymium magnets lets a consumer, in an easy way, create and explore custom-made designsbased on their personal needs and wishes. By involving the end-user in the design process, webelieve that the number of purchases of the company’s products, and the general opinion towardsthe company, will increase. This could lead to increased revenue for both resellers and manufacturer.During the development process of this prototype, areas such as industrial design, semiotics, userexperience and usability has been explored. Methods used in this project ranges from brainstormingand brainwriting to computer modelling and CNC-milling. If this prototype would replace one ofthe existing product samples at the reseller today, the cost for representation would be estimated togo down to one third of the cost today. By using material that the company already have in theirproduction today, we make a minimal impact on the environment by preventing excess deliveriesfrom new distributers.

Thesis (Ph.D. (Physics)) --University of Limpopo, 2011 / The importance of gold for scientific uses is of fundamental importance to research and technology developments. The bulk gold shows reluctance to participate in chemical reactions, the effect which has been corrected by the change in the size towards nanoclusters. It is therefore imperative that the structure of gold nanomaterials is understood for better applications in catalysis and other developments. Molecular dynamics and the density functional theory have proven to be good tools in computational material science and have thus been used to greater lengths. Molecular dynamics simulations on different gold nanoclusters and nanotubes were successfully carried out at different thermodynamic conditions. The effect of size on the melting of materials was duly tested and our results to some extend agree with what has already been reported. Gold nanoclusters show melting below the bulk and the melting temperatures increase with cluster size. However, the Au55 cluster shows different results in that it melts above the bulk due to structural reconstruction. The structure of the clusters changes from spherical shapes to tetragonal or face centred cubic (fcc) structures. Gold nanotubes show no resistance to temperature and different configurations are obtained in different ensembles. Single wall nanotubes form spherical clusters in the NVT while the NPT conditions give patches of clusters at elevated temperatures. The multi wall nanotubes also form spherical clusters in the NVT but fcc structures are obtained in the NPT Berendsen ensemble towards melting. Ab initio calculations in DMOL3 code on different gold nanoclusters show the stability of the clusters to increase with size and the Au3 and Au8 clusters contain the most stable structures. The Au-Au bond length in the dimer was obtained to within reasonable agreement with experiments and other theoretical works. Doping of the clusters further improved their stability although different impurities give different observations. The QMERA code calculations show that a gold atom on top of the surface causes slanting of the outer MD layers. The morphology of the quantum atoms also changes as compared to the neutral surface and the results are compared by the DMOL3 code which confirms the QMERA results. / Mintek, and the National Research Foundation

In this thesis, a microsimulation model was developed using methods which were intended to overcome the main criticism of earlier models developed in Australia - that their estimation of the distribution of health benefits1 across income groups was not accurate. To determine whether the new model � called the Person Level Model of Pharmaceutical Benefits (PLM-PB) � was more accurate, two typical means-based models were also built to replicate the most commonly used methods in Australia. A comparison of the results of the three models revealed that while they produced comparable results at the aggregate when compared with administrative data, the PLM-PB was much more accurate in capturing distributional differences by beneficiary and medication type. The PLM-PB also indicated that, as anticipated, PBS benefits were more pro-poor than earlier means-based models had suggested. The PLM-PB had another important advantage in that the method also captured the variation in the use of medication and thus the subsidy received within sub-populations. As the PLM-PB was found to be more accurate than the means-based model, a multivariate analysis of the distribution of PBS subsidy across a number of socio-economic groups was undertaken as an example application of the model. It was found that health status (defined by number of recent illnesses) and concession card type were most important in explaining the amount of PBS subsidy received. This indicates that the distribution of PBS expenditure meets the policy objectives of assisting those most in need, whether need is defined as poor health or low income. 1 Benefits refer to expenditure as transfers from government to individuals rather than the general health benefits of using medication.