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Experimental data on the structural phase changes in zirconia are summarized. The computational techniques of molecular dynamics are reviewed and equations of motion are formulated which allow the study of phase changes as a function of temperature and pressure. The molecular dynamics program NPT which was written for this purpose is described. This program performs numerical integration of the classical equations of motions in atomistic simulations which allow a varying cell size and shape. The simulations produce time averages which are related to thermodynamic ensemble averages. Routines used to calculated the interatomic forces are implemented for potentials which vary as the inverse power of the separation distance between atoms. Calculation of Coulomb forces is done with the Ewald method and with a multipole method. The two methods are shown to be analytically equivalent and the precision and speed of the two routines are compared. Results generated by the program NPT are presented for energy minimization of crystal structures and for dynamic simulations. A number of different minimum-energy structures for soft-sphere potentials are found. Simulations are performed for several soft-sphere structures and dynamic properties are established. Structural phases changes are observed in two cases. A potential derived from ab initio calculations for monoclinic zirconia is tested. / Graduation date: 1994

Particulate filled polymer composites are gaining growing acceptance in the commodity industry because the properties can be adjusted according to the industry's requirements. As particulate filler, fly ash is ready to compete with other particular fillers in polymer composites industries. Although fly ash is a cheap material but the fact that fly ash is grey-black in colour, limits the application of fly ash only to product where colour is not important. As such, a method was needed to be developed to increase the whiteness of fly ash without reducing the advantages of it as a cheap material. In this research, twelve commercially provided fly ash samples from Australian thermal power stations were investigated with respect to composition. Seven of them were thermally modified and further investigated and characterized with respect to colour, size, size distribution, and density. Of these seven fly ashes a particular grade was modified to a whiteness of 93.3 in L*a*b* scale (using barium sulfate as standard), without changing other inherent properties such as particle size and density. By comparison L*a*b* value for Omy carb 20, based on calcium carbonate is 96.9. The whiteness of fly ash was increased using a one stage thermal method ensuring the related cost of production would be not a major hurdle. The next aspect of the thesis involved incorporating as-received and heat treated fly ash samples in isotactic polypropylene up to 80 parts of fly ash per hundred resins (phr), demonstrating that fly ash content in polypropylene composites can be quite high with properly maintained combination of mechanical properties -- in particular up to 200 % improvement in Young's modulus and 63 % gain in notched impact properties, as explained in the thesis. Whilst the Young's modulus properties of the fly ash PP composites match very well with Kerner model, they lie in between the Rule of Mixture series and parallel. The tensile strength properties obtained in this research are at least 25 % higher than those predicted by Nielsen, Landon and Nicolais; whereas the strain to failure values are between 25 - 50 % higher than those predicted by Nielsen, and Smith. Whilst tensile strength of the fly ash filled polypropylene composites were less than the original polypropylene samples, as normally reported in the literature, in this thesis surface modification of fly ash particles by using 10% vinyl triethoxy silane (VTES) coupling agent gave a nominal increase in tensile strength especially at higher fly ash content. The final aspect involved study of oxidation behavior of fly ash filled polypropylene composites. Fillers, including fly ash can shorten the life time of polymers from both chemical as well as physical factors. As-received fly ash contains iron based impurities which may catalyze the anti oxidant in polypropylene, therefore reducing the service life time of the polymer. In this work, thermal treatment studies showed that the iron in fly ash can be changed to a chemically inert material so the effective service life of the polymer will only be influenced by physical factors. Therefore thermal treatment of fly ash not only increases the whiteness but also it reduces the risk of the filler on the life time of the polymer, and hence the composites.

Bibliography: leaves 190-196. / vi, 197 leaves : ill. ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / This thesis analyses the way in which ageing, temperature and strain-rate affect the thermal and fracture properties of the polymeric components in the PICTOR rocket motor. The change in the thermal expansion behaviour of the propellant, inhibitor, epoxy and insulation is investigated. / Thesis (Ph.D.)--University of Adelaide, Dept. of Chemical Engineering, 1997?

Bibliography: leaves 322-335. / xxxvii, 343 leaves : ill. ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / Highlights the need for extensive testing of large particle coal devolatilization models with both volatile matter evolution and particle temperature data in order to ensure that the predictions generated by the model can be thoroughly trusted. By undertaking an in-depth investigation into the particle temperature measurements and associated model predictions, shows that accurate model predictions can be obtained for the evolution of volatile matter, and of individual volatile species. The model is also capable of predicting the behaviour of wet coal particles by assuming that drying is heat transfer controlled and that the enthalpy of drying observed by Chen is applicable. Ultimately, this model forms a sound basis for the on-going development of a model encompassing all of the reactions required to model the behaviour of a typical coal particle in a fluidished bed combustor or gasifier. / Thesis (Ph.D.)--University of Adelaide, Dept. of Chemical Engineering, 1999

Bibliography: leaves 111-116 / xi, 170 leaves : ill ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / Thesis (Ph.D.)--University of Adelaide, 1984

Bibliography: leaves 322-335. / xxxvii, 343 leaves : ill. ; 30 cm. / Title page, contents and abstract only. The complete thesis in print form is available from the University Library. / Highlights the need for extensive testing of large particle coal devolatilization models with both volatile matter evolution and particle temperature data in order to ensure that the predictions generated by the model can be thoroughly trusted. By undertaking an in-depth investigation into the particle temperature measurements and associated model predictions, shows that accurate model predictions can be obtained for the evolution of volatile matter, and of individual volatile species. The model is also capable of predicting the behaviour of wet coal particles by assuming that drying is heat transfer controlled and that the enthalpy of drying observed by Chen is applicable. Ultimately, this model forms a sound basis for the on-going development of a model encompassing all of the reactions required to model the behaviour of a typical coal particle in a fluidished bed combustor or gasifier. / Thesis (Ph.D.)--University of Adelaide, Dept. of Chemical Engineering, 1999

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[pt] Este trabalho apresenta um método para a determinação de propriedades que aparecem em equações diferenciais parabólicas. O método é aplicado na determinação da difusidade térmica e da condutividade térmica de materiais utilizando temperaturas medidas em regime transiente em uma sonda. Além das propriedades mencionadas, o método determina a resistência térmica de contato entre a sonda e o material em estudo. As propriedades são obtidas a partir da técnica dos mínimos quadrados entre as temperaturas medidas experimentalmente e as calculadas a cada iteração pelo método numérico. O método descrito é capaz de determinar propriedades constantes tenha sido estudado. O método utiliza a solução da equação de condução de calor obtida pela técnica de discretização de Crank-Nicholson e pelo método de superposição de funções particulares. A sonda é construída a partir da análise dos coeficientes de sensibilidade e então a técnica é aplicada ao nylon. Alguns resultados de testes simulados e experimentais são apresentados e novas experiências propostas. / [en] A procedure is suggested to determine several properties in parcial differential equation of the parabolic type. The method is applied to the determination of thermal diffusivity and thermal conductivity of materials, using the measured transient temperatures in a special porbe. Another propertye to be determined is the thermal contact conductance between the probe and the material in a bulk. The properties are found by making the measured temperatures match the calculated temperatures in a least-squares sense. The method described is flexible enough to treat the special case of temperature dependent properties although only the case of constant properties has been verified. This method utilizes the solution of the heat conduction equation obtained by the Crank-Nicholeon method and by the method of particular solutions. The sensitivity coefficients can be utilized to gain insight in the method and they are utilized in order to have the probe built. The procedure is applied to nylon. Some results in simulated as well as in real experiments are presented and new experiments are suggested.