<p>In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method.</p><p>Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. Adsorption energy, work function and surface geometries were calculated, the hollow site was found to be the most stable adsorption site, Which is in agreement with the experiments. In addition, the difference charge density of the different adsorption systems was calculated to analyze the interaction and bonding properties between Fe and O. It can be found out that the charge redistribution was related to the geometry relaxation.</p><p>Secondly, the sulfur coverage is considered from a quarter of one monolayer (1ML) to a full monolayer. Our calculated results indicate that the most likely site for S adsorption is the hollow site on Fe (100). We find that the work function and its change Df increased with S coverage, in very good agreement with experiments. Due to a recent discussion regarding the influence of charge transfer on Df, we show that the increase in Df can be explained by the increasing surface dipole moment as a function of S coverage. In addition, the Fe-S bonding was analyzed. Finally, the thermodynamic stabilities of the different structures were evaluated as a function the sulfur chemical potential.</p><p>Finally, a two dimensional (2D) gas model was proposed to simulate the surface active elements, oxygen and sulfur atoms, movement on the Fe (100) surface. The average velocity of oxygen and sulfur atoms was found out to be related to the vibration frequencies and energy barrier in the final expression developed. The calculated results were based on the density function and thermodynamics & statistical physics theories. In addition, this 2D gas model can be used to simulate and give an atomic view of the complex interfacial phenomena in the steelmaking refining process.</p>

>Magister Scientiae - MSc / The North West Shelf of Australia is a prolific gas province. The Thebe Gas Field is situated within the northern central Exmouth Plateau in the Northern Carnarvon Basin. The Exmouth Plateau is a submerged continental block whose culmination lies at about 800m below sea level. The seismic data used for this study is the HEX07B survey which was conducted in 2007. The objective of this study was to interpret all available seismic data, of which six horizons were picked, generating two-way-time structure maps and an average velocity map, performing depth conversion and generating various depth maps. The horizons picked were the economic basement, Triassic Mungaroo, Murat Siltstone, Muderong Shale, Gearle Siltstone and the Sea Bed. The horizon of interest was the Triassic Mungaroo Formation and therefore it was the only horizon with an average velocity map. The seismic sections were used in conjunction with the structure maps generated to identify possible locations for appraisal wells to be drilled. Prospect X was identified on the basis of amplitude and structure present within the Triassic Mungaroo Formation. The final task was to calculate the volumes present and a Monte-Carlo Simulation was used for this. The results obtained showed that Prospect X has a good petroleum system in place. The Mungaroo Formation is identified as being the possible source and reservoir rock, the Muderong Shale is the seal, structural traps are provided by large fault block and faults provided the migration pathways from the source in to the reservoir. The volumes were calculated using three areas identified on the structure maps by three closing contours. These areas are the P90, P50, P10 and the volumes for the gas in place were as follows, P90 = 893 Bcf (0.9Tcf), P50 = 1128 Bcf (1.1 Tcf), P10 = 1367 Bcf (1.4Tcf). Using the various parameters the probability of success for Prospect X was calculated to be 20%.

In the present work, the structural, electronic properties, thermodynamic stability and adatom surface movements of oxygen and sulfur adsorption on the Fe surface were studied based on the ab initio method. Firstly, the oxygen adsorbed on the iron (100) surface is investigated at the three adsorption sites top, bridge and hollow sites, respectively. Adsorption energy, work function and surface geometries were calculated, the hollow site was found to be the most stable adsorption site, Which is in agreement with the experiments. In addition, the difference charge density of the different adsorption systems was calculated to analyze the interaction and bonding properties between Fe and O. It can be found out that the charge redistribution was related to the geometry relaxation. Secondly, the sulfur coverage is considered from a quarter of one monolayer (1ML) to a full monolayer. Our calculated results indicate that the most likely site for S adsorption is the hollow site on Fe (100). We find that the work function and its change Df increased with S coverage, in very good agreement with experiments. Due to a recent discussion regarding the influence of charge transfer on Df, we show that the increase in Df can be explained by the increasing surface dipole moment as a function of S coverage. In addition, the Fe-S bonding was analyzed. Finally, the thermodynamic stabilities of the different structures were evaluated as a function the sulfur chemical potential. Finally, a two dimensional (2D) gas model was proposed to simulate the surface active elements, oxygen and sulfur atoms, movement on the Fe (100) surface. The average velocity of oxygen and sulfur atoms was found out to be related to the vibration frequencies and energy barrier in the final expression developed. The calculated results were based on the density function and thermodynamics &amp; statistical physics theories. In addition, this 2D gas model can be used to simulate and give an atomic view of the complex interfacial phenomena in the steelmaking refining process.

This dissertation describes the development of an intelligent non-invasive thermal energy flow rate sensor for laminar and turbulent pipe flows. Energy flow rate is the thermal energy that is carried by a fluid, for example, in a pipe to heat or cool a space in a building. It can be measured by an energy flow rate sensor which consists of a volume flow rate meter and supply and return fluid temperature sensors to bill the users for their energy usage. A non-invasive, low-cost, and easy to install thermal energy flow rate sensor based on thermal interrogation transient heat flux and temperature measurements has been developed to measure fluid velocity and fluid temperature in pipes. This sensor can be used for different pipe diameters, different pipe materials, and different viscous fluids. The transient measurements are made on the outer surface of a pipe by using a heat flux sensor and a thin-film thermocouple which are covered by a thin-film heater. A one-dimensional transient thermal model is applied before and during activation of the external heater along with a parameter estimation code to provide estimates of the fluid heat transfer coefficient and apparent thermal resistance between the thermocouple and the pipe surface. This dissertation contributes to the sensor's development in three ways. First, a new design is developed by using a single layer of Kapton tape with an adhesive (dielectric material) between the thermocouple foils and the pipe wall to isolate the thermocouple electrically from the pipe surface. This new design gives accurate and reliable estimates of the internal mean fluid temperature without environmental interference. Second, this new sensor design is tested for turbulent pipe flows with two different pipe diameters ( = 25.4 mm and = 12.7 mm) and two different viscous fluids (diesel oil and water). Experiments are completed over a large range of fluid velocity from 0.2 m/s to 5.5 m/s and a range of fluid temperature from 20 ℃ to 50 ℃. The estimated parameters, heat transfer coefficient and apparent thermal resistance, are correlated with the fluid velocity and fluid temperature. This sensor gives a good correlation, repeatability, and sensitivity between the estimated parameters and the fluid velocities with an accurate estimation of the fluid temperatures without environmental interference. Third, this sensor is tested for laminar flow in pipes over a range of fluid velocity from 0.049 m/s to 0.45 m/s and a range of fluid temperature from 20 ℃ to 50 ℃. A new empirical correlation between the estimated parameters and the laminar fluid velocity has been developed. The results show that this sensor gives lower sensitivity and accuracy between the estimated parameters and the fluid velocity and fluid temperature for the laminar flow. / Doctor of Philosophy / Heating or cooling is responsible for approximately 50% of the total energy consumption in a building. Budlings' energy consumption can be measured by energy flow rate sensors (measuring both fluid velocity and fluid temperature). Current energy flow rate sensors are invasive (requiring installation inside the system and disturbing the flow) which create unacceptable risks, such as fluid leaks and damage the equipment. Other energy flow rate sensors based on ultrasonic and electromagnetic technologies are non-invasive which can be installed on the outside of the pipe without disturbing the flow, however, they are expensive to buy, difficult to install, and hard to calibrate. Therefore, developing new sensor techniques is necessary, preferably non-invasive, low-cost, and easy to install. In this dissertation, a new non-invasive, low-cost, and easy to install thermal energy flow rate sensor has been designed, developed, and tested. This thermal sensor is based on transient heat flux and temperature measurements which are made on the outside of a copper pipe surface by using a heat flux sensor and a thermocouple. This sensor is used to estimate the energy consumption by measuring a fluid velocity and a fluid temperature in heating and cooling pipe applications for different pipe diameters, different fluids, and different pipe materials. A parameter estimation code is developed to match the analytical and experimental sensor temperature values and to estimate the unknown system parameters. These parameters are correlated with the fluid velocity and fluid temperature. Experiments are completed over a large range of fluid velocity from 0.049 m/s to 5.5 m/s and a range of fluid temperature from 20℃ to 50℃. The encouraging measurement results show that this sensor gives a good correlation, repeatability, accuracy, and sensitivity between the estimated parameters and the fluid velocities with an accurate estimation of the fluid temperatures to allow calculation of the thermal energy consumption.

The present work was initiated to investigate the surface- and interfacial phenomena for iron and slag/iron systems. The aim was to understand the mechanism of the effect of surface active elements on surface and interfacial properties. In the present work, the adsorption of oxygen and sulfur on iron surface as well as adatom surface movements were studied based on the ab initio method. BCC iron melting phenomena and sulfur diffusion in molten iron were investigated by Monte Carlo simulations. The impact of oxygen potential on interfacial mass transfer was carried out by X-ray sessile drop method. Firstly, the structural, electronic and magnetic properties as well as thermodynamic stability were studied by Density functional theory (DFT). The hollow site was found to be the most stable adsorption site both for oxygen and sulfur adsorbed on iron (100) surface, which is in agreement with the experiment. The relaxation geometries and difference charge density of the different adsorption systems were calculated to analyze the interaction and bonding properties between Fe and O/S. It can be found that the charge redistribution was related to the geometry relaxation. In addition, the sulfur coverage is considered from a quarter of one monolayer (1ML) to a full monolayer. It was found that the work function and its change Δφ increased with S coverage, in very good agreement with experiment. Due to a recent discussion regarding the influence of charge transfer on Δφ, it is shown in the present work that the increase in Δφ can be explained by the increasing surface dipole moment as a function of S coverage. S strongly interacts with the surface Fe layer and decreases the surface magnetic moment as the S coverage increases. Secondly, a two dimensional (2D) gas model based on density functional calculations combined with thermodynamics and statistical physics, was proposed to simulate the movement of the surface active elements, viz. oxygen and sulfur atoms on the Fe(100) surface. The average velocity of oxygen and sulfur atoms was found to be related to the vibration frequencies and energy barrier in the final expression developed. The calculated results were based on the density function and thermodynamics &amp; statistical physics theories. In addition, this 2D gas model can be used to simulate and give an atomic view of the complex interfacial phenomena in the steelmaking refining process. A distance dependent atomistic Monte Carlo model was developed for studying the iron melting phenomenon as well as effect of sulfur on molten iron surface. The effect of boundary conditions on the melting process of an ensemble of bcc iron atoms has been investigated using a Lennard-Jones distance dependent pair potential. The stability of melting process was energetically and spatially analyzed under fixed wall and free surface conditions and the effects of short and long-range interactions were discussed. The role of boundary conditions was significantly reduced when long-range interactions were used in the simulation. This model was further developed for investigating the effect of sulfur on molten iron surface. A combination of fixed wall and free surface boundary condition was found to well-represent the molten bath configuration while considering the second nearest neighbor interactions. Calculations concerning the diffusion of sulfur on molten surface were carried out as a function of temperature and sulfur concentration. Our results show that sulfur atoms tended to diffuse away from the surface into the liquid bulk and the diffusion rate increased by increasing temperature. Finally, impact of oxygen potential on sulfur mass transfer at slag/metal interface, was carried out by X-ray sessile drop method. The movement of sulfur at the slag/metal interface was monitored in dynamic mode at temperature 1873 K under non-equilibrium conditions. The experiments were carried out with pure iron and CaO-SiO2-Al2O3-FeO slag (alumina saturated at the experimental temperature) contained in alumina crucibles with well-controlled partial pressures of oxygen and sulfur. As the partial pressure of oxygen increased, it was found that interfacial velocity as well as the oscillation amplitude increased. The thermo-physical and thermo-chemical properties of slag were also found to influence interfacial velocity. / QC 20101123