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(2011)Journal ArticleThick anatase films were fabricated on graphite substrates using a method of anodic aqueous electrophoretic-deposition using oxalic acid as a dispersant. Thick films were subsequently fired in air and in nitrogen at a range of temperatures. The morphology and phase composition were assessed and the photocatalytic performance was examined by the inactivation of Escherichia coli in water. It was found that the transformation of anatase to rutile is enhanced by the presence of a graphite substrate through reduction effects. The use of a nitrogen atmosphere allows higher firing temperatures, results in less cracking of the films and yields superior bactericidal performance in comparison with firing in air. The beneficial effects of a nitrogen firing atmosphere on the photocatalytic performance of the material are likely to be a result of the diffusion of nitrogen and carbon into the TiO2 lattice and the consequent creation of new valence band states.
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(2018)ThesisGraphene oxide is a single layer of carbon atoms with decorated oxygen functional groups. Stacked monolayers in the laminate form create an interlayer space of sub-nanometer scale with oxygenated functional group to attract water molecules, and graphitic domains to allow frictionless flow of water molecules and achieve maximum efficiency of water transportation. The research reported herein is aimed to understand and explore characteristics of the diffusion-dependent mass transportation across an array of cascading nanochannels confined by graphene oxide laminates at sub-nanometer level. This dissertation has 6 Chapters. Chapter 1 is the introduction and Chapter 2 reports the recent progress in graphene oxide for mass transport application. Chapter 3 discusses efforts of engineering the channel confinement, which is represented by the interlayer spacing in between graphene oxide laminates. By adjusting the fundamental factors of graphene oxide suspension, the interlayer spacing can be controlled at 0.7 to 0.8 nm. Based on the engineered interlayer spacing, separation of vaporous mixture by graphene oxide membrane is studied in Chapter 4. Numerical description of nanochannels enclosed by graphene oxide monolayers is determined by time lag analysis. The feature of ethanol vapor transportation with the support of water vapor is revealed, showing accelerated transportation of non-permeable matter, which enriches the existing knowledge. A geometrical model of graphene oxide membrane for vapor separation was established and analyzed. In Chapter 5, adsorption and intercalated of molecules and solvated ions are studied and proved as a size-dependent enlargement of graphene oxide nanochannels. Carriers such as water and ethanol are used for transporting ions and molecules into graphene oxide slits. Taking the adsorption into consideration, permeation of vaporous substances through adsorbed graphene oxide membrane is investigated in Chapter 6. The research initiates researching crystallization of adsorbed matters in graphene oxide interlayer structure. A simplified model was directed to predict the water vapor permeation behavior of intercalated graphene oxide membrane. Such efforts not only lead to a better understating of graphene oxide membrane for gas separation but also give a hint of spatially efficient matter transport in achieving excellent electrochemical devices with graphene oxide components.
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(2023)ThesisTumbling ball milling is a critical comminution process in materials and mineral processing industries. It is an energy intensive process with low energy efficiency. It is important that ball mills and the milling process are properly designed and operated. To achieve this, models at different scales are needed to provide accurate prediction of mill performance under various conditions. This study aimed to develop a combined discrete element method (DEM) and machine learning (ML) modelling framework to link mill design, operation parameters with particle flow and mill efficiency. A scale-up model was developed based on DEM simulations to link mill size ratio, rotation rate, and filling level with power draw and grinding rate. Then, an ML model using the Support Vector Machine (SVM) algorithm was developed to predict the angle of repose (AoR) and collision energy based on various operation conditions. The ML model was trained by the data generated from the DEM simulations and able to predict the AoR and collision energy. In the process monitoring, an artificial neural network (ANN) was firstly proposed to predict internal particle flow properties of a rotating mill based on acoustic emission (AE) signal generated using the DEM. Main features of AE signals and power draw were fed into the ANN to predict flow properties such as particle size distributions, collision energy distribution and filling levels. Further, a convolution neural network (CNN) was used to replace the ANN to extract more efficient features of AE signals non-linearly based on different local frequency ranges in a ball milling process partially filled with steel balls and grinding particles. Last, a physics-informed ML model was developed based on continuous convolution neural network (CCNN) to learn particle contact mechanisms provided by DEM data at different rotation speeds. The ML model coupled with DEM simulation can accelerate DEM simulation to accurately predict particle flow in a long time series. In summary, this work has demonstrated that combining physics-based numerical models DEM to ML models not only improves the efficiency and accuracy of predictions of complicated processes but also provides more insight to the process and makes predictions more transparent.
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(2023)ThesisClean chemical fuels such as molecular hydrogen are promising eco-friendly alternatives to CO2-emitting fossil fuels ; hydrogen can be generated using solar-driven photoelectrochemical water splitting with an efficient semiconductor photoelectrode. However, to optimize the process and reduce costs, exploring new materials and photoelectrode structures, as well as understanding their fundamental characteristics and impact on energy conversion, is crucial. Sulfide-based semiconductors such as CuS and ZnS have gained interest due to their earth abundance, non-toxicity, and suitable band gaps, but have limitations such as rapid recombination of photoexcited charge carriers and susceptibility to (photo)corrosion for CuS, and a wide band gap for ZnS. This thesis explores various approaches, such as varying synthesis conditions for the deposition of CuS thin films, forming CuS-ZnS mixtures, and doping, to improve the performance of both semiconductors. Firstly, CuxS thin films were synthesized using pulsed laser deposition. The deposition conditions such as substrate temperature and background gas pressure were varied to analyze their impact on structural and optoelectronic properties. Substrate temperature had a more significant effect on film growth than background gas pressure, and the highest temperature used (500°C) yielded the best performance with a reduced band gap and higher photocurrent density. However, poor stability was observed. To enhance the stability and overall performance of CuS, mixed films of CuS-ZnS were synthesized; they showed better optoelectronic properties and enhanced photoelectrode performance compared to films of CuS and ZnS on their own. Computational studies using DFT were also used to investigate the CuS-ZnS mixtures, which confirmed the enhanced charge separation as well as reduced band gaps compared to bulk CuS and ZnS. Altering the thickness of the ZnS layer also affected both stability and band gap, attributed to changes in interfacial bond lengths and atomic charges. From DFT calculations, it was found that doping CuS with transition metal and alkaline earth metal dopants affects the bonding behavior and can switch CuS between plasmonic and typical fluorescent semiconductor behavior. Overall, the thesis highlights the importance of exploring new materials and photoelectrode structures and understanding their fundamental characteristics to optimize the process of solar-driven water splitting and reduce costs.
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(2021)ThesisImprovements in liquid lithium-ion battery electrolytes using of metal organic frameworks (MOFs) as a functional decoration on polymer membrane separators were investigated using a combination of experimental and theoretical methods. Zirconium-based MOF UiO-66 was introduced to the polymer support using the mixed matrix membrane (MMM) method. The method allowed the one-step manufacture of a robust, mechanically pliable polymer-MOF membrane composite of high MOF loading. MOF-MMMs imparted improved electrochemical behaviours such as a widened potential operating window, near-unity transference number, and increased presence of solid electrolyte interphase (SEI) components crucial to battery performance. Density functional theory (DFT) calculations were also performed to provide insights regarding electrolyte solvation in the presence of MOF. A simple dip-coating technique was utilised to modify the surface of the MOF-MMMs with polydopamine (PDA) for further improvement of the electrochemical properties. Increased transference numbers, as well as stability during rate cycling, were observed with the resulting PDA-MMM owing to the improved electrode/electrolyte interface. However, surface analyses using x-ray photoelectron spectroscopy (XPS) showed that there are reduced amounts vital SEI components compared to the original MOF-MMM support. The last section further explores the versatility of UiO-66 and tackled the preparation of gel polymer electrolytes (GPEs) decorated with UiO-66 via phase inversion technique. Using the phase inversion method, the fabricated GPE contained pores from both polymer substrate and the intrinsic pores of the 3D nanomaterial for improvement of electrochemical properties. It was demonstrated in this work that the MOF GPE is equally inert and suitable in ether or carbonate-based electrolytes. Overall, this study demonstrated the versatility of UiO-66 metal organic frameworks for use as a functional nanofiller for electrolyte membranes. With the use of inexpensive membrane fabrication methods, the composites obtained are viable for lithium-metal battery applications. Similarly, insights drawn can provide a springboard towards future study of MOF-based electrolytes.
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(2023)ThesisLow melting point post-transition metals are a class of materials that melt below 330 ℃. Their low melting points offer distinctive physical and chemical properties that are yet to be fully explored. The study of properties of low melting point post-transition metals in various organic or inorganic systems enable insights into the field of biomaterials. The first stage of this thesis reports the synthesis of a liquid metal-polymer system which has the potential for patterning of liquid metals on different substrates. A sonication method is utilised for dispersion of eutectic mix of gallium and indium (EGaIn) particles into a photo-polymer. After characterisation of this inorganic-organic system, patterning of the dispersion is demonstrated through conductive tracks on flexible and rigid substrates. This method provides straightforward patterning of conductive EGaIn liquid metal traces. In the second stage, the physical, mechanical and biocompatibility properties of another liquid metal system known as Field’s metal (a eutectic mix of indium, tin and bismuth) was explored. Field’s metal (FM) has a melting point of 61 ℃. Two eutectic mixes of FM and FM-with zinc were synthesised and compared. A proof-of-concept application was demonstrated for the two biocompatible materials shaped into body implants for clinical applications. The removal of these implants from within a tissue mimic was demonstrated by utilising a mild non-contact heat source. This approach was shown to negate the need for invasive surgery for removal of implants from the body to potentially improving the health of patients. In the third stage, another liquid metal system was investigated based on gallium as the reaction media. Magnesium/bismuth intermetallic was formed on the surface of gallium through selective solidification. The intermetallic system, with a very high intrinsic melting point, formed at low temperature and hexagonal shaped domains of intermetallics on the surface were established. This inorganic system was then studied to show favourable antibacterial properties in comparison to pure gallium control. The work was a successful experimental demonstration on the possibility of the usage of liquid metal media for the formation of various mixes and intermetallic species in mild thermal conditions. Altogether, the outcomes of this successful PhD thesis will provide fundamental insights into surface chemistry of liquid metals with potential benefits in biomedical applications.