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This thesis deals with the development and application of Monte Carlo simulations to study electron transport in bulk GaN in the wurtzite crystal structure and the properties of field effect transistors made from the material. There is a particular emphasis on transport in the high electric field regime and transistors operating at high voltages. The simulation model includes five sets of non-parabolic conduction band valleys which can be occupied by electrons during high field transport. The effects on electron transport of impurities and the relevant phonon scattering mechanisms have been considered. Results for electron transport at both low and high electric field are presented and compared with the properties of GaN in the zincblende structure, of other group-III nitride semiconductors, and of GaAs. The dependence of the transport properties on the material parameters is discussed and also with regard to the temperature, donor concentration and electric field magnitude and direction. The transport properties of electrons in wurtzite GaN n+-i(n)-n+ diodes are also explored, including the effect of the upper valleys and the temperature on hot electron transport. Simulations have also been carried out to model the steady-state and transient properties of GaN MESFETs that have recently been the subject of experimental study. It has been suggested that traps have a substantial effect on the performance of GaN field effect transistors and we have developed a model of a device with traps to investigate this suggestion. The model includes the simulation of the capture and release of electrons by traps whose charge has a direct effect on the current flowing through the transistor terminals. The influence of temperature and light on the occupancy of the traps and the /- V characteristics are considered. It is concluded that traps are likely to play a substantial role in the behaviour of GaN field effect transistors. Further simulations were performed to model electron transport in AlGaN/GaN hetero-junction FETs. So called HFET structures with a 78 nm Alo.2Gao.8N pseudomorphically strained layer have been simulated, with the inclusion of spontaneous and piezoelectric polarization effects in the strained layer. The polarization effects are shown to not only increase the current density, but also improve the electron transport by inducing a higher electron density close to the positive charge sheet that occurs in the channel.

Doctor of Philosophy / Department of Biological and Agricultural Engineering / Ronaldo G. Maghirang / Emission of particulate matter (PM) and various gases from open-lot beef cattle feedlots is becoming a concern because of the adverse effects on human health and the environment; however, scientific information on feedlot emissions is limited. This research was conducted to estimate emission rates of PM[subscript]10 from large cattle feedlots. Specific objectives were to: (1) determine feedlot PM[subscript]10 emission rates by reverse dispersion modeling using AERMOD; (2) compare AERMOD and WindTrax in terms of their predicted concentrations and back-calculated PM[subscript]10 emission rates; (3) examine the sensitivity of both AERMOD and WindTrax to changes in meteorological parameters, source location, and receptor location; (4) determine feedlot PM[subscript]10 emission rates using the flux-gradient technique; and (5) compare AERMOD and computational fluid dynamics (CFD) in simulating particulate dispersion from an area source. PM[subscript]10 emission rates from two cattle feedlots in Kansas were determined by reverse dispersion modeling with AERMOD using PM[subscript]10 concentration and meteorological measurements over a 2-yr period. PM[subscript]10 emission rates for these feedlots varied seasonally, with overall medians of 1.60 and 1.10 g /m[superscript]2 -day. Warm and prolonged dry periods had significantly higher PM emissions compared to cold periods. Results also showed that the PM[subscript]10 emissions had a diurnal trend; highest PM[subscript]10 emission rates were observed during the afternoon and early evening periods. Using particulate concentration and meteorological measurements from a third cattle feedlot, PM[subscript]10 emission rates were back-calculated with AERMOD and WindTrax. Higher PM[subscript]10 emission rates were calculated by AERMOD, but their resulting PM[subscript]10 emission rates were highly linear (R[superscript]2 > 0.88). As such, development of conversion factors between these two models is feasible. AERMOD and WindTrax were also compared based on their sensitivity to changes in meteorological parameters and source locations. In general, AERMOD calculated lower concentrations than WindTrax; however, the two models responded similarly to changes in wind speed, surface roughness, atmospheric stability, and source and receptor locations. The flux-gradient technique also estimated PM[subscript]10 emission rates at the third cattle feedlot. Analyses of PM[subscript]10 emission rates and meteorological parameters indicated that PM[subscript]10 emissions at the feedlot were influenced by friction velocity, sensible heat flux, temperature, and surface roughness. Based on pen surface water content measurements, a water content of at least 20% (wet basis) significantly lowered PM[subscript]10 emissions at the feedlot. The dispersion of particulate from a simulated feedlot pen was predicted using CFD turbulence model ([kappa]-[epsilon] model) and AERMOD. Compared to CFD, AERMOD responded differently to wind speed setting, and was not able to provide detailed vertical concentration profiles such that the vertical concentration gradients at the first few meters from the ground were negligible. This demonstrates some limitations of AERMOD in simulating dispersion for area sources such as cattle feedlots and suggests the need to further evaluate its performance for area source modeling.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / O esquema iterativo de fonte de espalhamento (SI) é tradicionalmente aplicado para a convergência da solução numérica de malha fina para problemas de transporte de nêutrons monoenergéticos na formulação de ordenadas discretas com fonte fixa. O esquema SI é muito simples de se implementar sob o ponto de vista computacional; porém, o esquema SI pode apresentar taxa de convergência muito lenta, principalmente para meios difusivos (baixa absorção) com vários livres caminhos médios de extensão. Nesta dissertação descrevemos uma técnica de aceleração baseada na melhoria da estimativa inicial para a distribuição da fonte de espalhamento no interior do domínio de solução. Em outras palavras, usamos como estimativa inicial para o fluxo escalar médio na grade de discretização de malha fina, presentes nos termos da fonte de espalhamento das equações discretizadas SN usadas nas varreduras de transporte, a solução numérica da equação da difusão de nêutrons em grade espacial de malha grossa com condições de contorno especiais, que aproximam as condições de contorno prescritas que são clássicas em cálculos SN, incluindo condições de contorno do tipo vácuo. Para aplicarmos esta solução gerada pela equação da difusão em grade de discretização de malha grossa nas equações discretizadas SN de transporte na grade de discretização de malha fina, primeiro implementamos uma reconstrução espacial dentro de cada nodo de discretização, e então determinamos o fluxo escalar médio em grade de discretização de malha fina para usá-lo nos termos da fonte de espalhamento. Consideramos um número de experimentos numéricos para ilustrar a eficiência oferecida pela presente técnica (DSA) de aceleração sintética de difusão. / The scattering source iterative (SI) scheme is traditionally applied to converge finemesh numerical solutions to fixed-source discrete ordinates neutron transport problems. The SI scheme is very simple to implement under a computational viewpoint. However, the SI scheme may show very slow convergence rate, mainly for diffusive media (low absorption) with several mean free paths in extent. In this work we describe an acceleration technique based on an improved initial guess for the scattering source distribution within the slab. In other words, we use as initial guess for the fine-mesh average scalar flux in the scattering source terms of the SN discretized equations used in the transport sweeps, the coarse-mesh solution of the neutron diffusion equation with special boundary conditions to account for the classical SN prescribed boundary conditions, including vacuum boundary conditions. To apply this coarse-mesh diffusion solution into the fine-mesh SN transport sweep discretized equations, we first perform within-node spatial reconstruction, and then we determine the fine-mesh average scalar flux for use in the scattering source terms. We consider a number of numerical experiments to illustrate the efficiency of the offered diffusion synthetic acceleration (DSA) technique.

Particle-laden turbulent flow through a straight square duct at Reτ = 300 is studied using direct numerical simulation (DNS) and Lagrangian particle tracking. A parallelized 3-D particle tracking direct numerical simulation code has been developed to perform the large-scale turbulent particle transport computations reported in this thesis. The DNS code is validated after demonstrating good agreement with the published DNS results for the same flow and Reynolds number. Lagrangian particle transport computations are carried out using a large ensemble of passive tracers and finite-inertia particles and the assumption of one-way fluid-particle coupling. Using four different types of initial particle distributions, Lagrangian particle dispersion, concentration and deposition are studied in the turbulent straight square duct. Particles are released in a uniform distribution on a cross-sectional plane at the duct inlet, released as particle pairs in the core region of the duct, distributed randomly in the domain or distributed uniformly in planes at certain heights above the walls. One- and two-particle dispersion statistics are computed and discussed for the low Reynolds number inhomogeneous turbulence present in a straight square duct. New detailed statistics on particle number concentration and deposition are also obtained and discussed.

Transport of solid particles in a slit virtual impactor has been analyzed using visualization techniques. Particle trajectories were observed using laser-induced fluorescence of monodisperse particles seeded in the virtual impactor flow. It was observed from these trajectories that for smaller inertia particles essentially followed the flow streamlines, whereas higher inertia particles tend to deflect from their initial streamlines. These transport characteristics were used to determine particle collection efficiency curves, and the percentage of defect particle transmission, particles transmitted to the major flow that are well beyond the experimentally determined 50% cutoff. Defect percentages were found to be in good agreement with those based on a local stokes number approach, an analytical model using a converging flow velocity profile. It was hypothesized that these defects occur by virtue of larger particles passing through the near wall flow region and consequently transported to the major flow. The trajectories of such defect occurrences clearly show that these particles originated in the near wall region. Performance at higher mass loadings was evaluated using a background dust matrix generated by a turntable aerosol generator. At high mass loadings, clogging of the slit led to the deterioration of the impactor's performance. The time taken to clog the silt was estimated by modeling the slit edge as a single filter fiber of rectangular cross section with the primary mechanism of filtration being interception and was found to be in good agreement with the experimental data. Elimination of defect transmission and clogging would be possible by the provision of a sheath airflow, which ensures that the near wall regions are free of particles.

Agriculture contamination is very common in karst systems due to the vulnerability of these aquifers. Animal waste is often spread across crop land to enrich the soil with nitrates and phosphates. Herbicides and pesticides are also applied to the crops. The transport of these pollutants through the soil and epikarst is a difficult process to monitor due to the complex, heterogeneous behavior of the groundwater as it makes its way down to the aquifer below. An experimental site at Crumps Cave lended a unique opportunity to monitor the vadose zone at a waterfall in the cave below. A previous dye trace established the connection between an 11.15 m2 grass plot and this underground waterfall. The field design used here, utilizing a rainfall simulator, allowed control of the input of precipitation and tracers to understand more about the movement of stormwater infiltrating the soil and the differences in transport of solute particles and bacteria in the epikarstic zone. Two particle transport experiments were used to better understand these processes. The first trace involved injection of fluorescein dye and sodium chloride. The 2,650 liters of solution were injected over a period of 3.6 hours at a rate of 6.6 cm/hr. An electrical resistivity traverse, perpendicular to the hypothesized straight-line path of the established dye trace connection, showed a peak in lower resistance at the upper epikarst layers 4 hours and 15 minutes after the beginning of the injection. Dye concentrations reached a peak of 1,600 ppb 3 hours and 15 minutes after the beginning of the injection. The conductivity also peaked at this time with a value of 814 µS. This first trace showed that rapid transportation of solutes happened in localized conduits causing a peak of both solutes in the cave before the widespread mobilization of sodium chloride was seen in the epikarst by the resistivity images an hour later. In the second trace, 2,605 liters of a sulphorhodamine dye solution was injected over 180 kg of dairy cattle manure spread on the 11.15 m2 plot of grass for a period of 3.6 hours at a rate of 6.6 cm/hr. Dye concentrations reached a peak of 27 ppm 4 hours and 15 minutes after the beginning of the injection. Fecal coliform reached its first peak of 2,755 MPN (most probable number of viable cells per 100 mL of water) 90 minutes prior to the dye peak and a second peak of 2,481 MPN occurred 15 minutes prior to the dye peak. These results showed that solutes travelling through the soil and epikarst follow similar paths while bacteria prefer conduits that offer more rapid transmission to the underground waterfall.

Transport of solid particles in a slit virtual impactor has been analyzed using visualization techniques. Particle trajectories were observed using laser-induced fluorescence of monodisperse particles seeded in the virtual impactor flow. It was observed from these trajectories that for smaller inertia particles essentially followed the flow streamlines, whereas higher inertia particles tend to deflect from their initial streamlines. These transport characteristics were used to determine particle collection efficiency curves, and the percentage of defect particle transmission, particles transmitted to the major flow that are well beyond the experimentally determined 50% cutoff. Defect percentages were found to be in good agreement with those based on a local stokes number approach, an analytical model using a converging flow velocity profile. It was hypothesized that these defects occur by virtue of larger particles passing through the near wall flow region and consequently transported to the major flow. The trajectories of such defect occurrences clearly show that these particles originated in the near wall region. Performance at higher mass loadings was evaluated using a background dust matrix generated by a turntable aerosol generator. At high mass loadings, clogging of the slit led to the deterioration of the impactor's performance. The time taken to clog the silt was estimated by modeling the slit edge as a single filter fiber of rectangular cross section with the primary mechanism of filtration being interception and was found to be in good agreement with the experimental data. Elimination of defect transmission and clogging would be possible by the provision of a sheath airflow, which ensures that the near wall regions are free of particles.

The conventional approach for estimation of in-situ porosity is the combined use of neutron and density logs. These nuclear borehole measurements are influenced by fundamental petrophysical, fluid, and geometrical properties of the probed formation including saturating fluids, matrix composition, mud-filtrate invasion and shoulder beds. Advanced interpretation methods that include numerical modeling and inversion are necessary to reduce environmental effects and non-uniqueness in the estimation of porosity. The objective of this dissertation is two-fold: (1) to develop a numerical procedure to rapidly and accurately simulate nuclear borehole measurements, and (2) to simulate nuclear borehole measurements in conjunction with inversion techniques. Of special interest is the case of composite rock formations of sand-shale laminations penetrated by high-angle and horizontal (HA/HZ) wells. In order to quantify shoulder-bed effects on neutron and density borehole measurements, we perform Monte Carlo simulations across formations of various thicknesses and borehole deviation angles with the multiple-particle transport code MCNP. In so doing, we assume dual-detector tool configurations that are analogous to those of commercial neutron and density wireline measuring devices. Simulations indicate significant variations of vertical (axial) resolution of neutron and density measurements acquired in HA/HZ wells. In addition, combined azimuthal- and dip-angle effects can originate biases on porosity estimation and bed boundary detection, which are critical for the assessment of hydrocarbon reserves. To enable inversion and more quantitative integration with other borehole measurements, we develop and successfully test a linear iterative refinement approximation to rapidly simulate neutron, density, and passive gamma-ray borehole measurements. Linear iterative refinement accounts for spatial variations of Monte Carlo-derived flux sensitivity functions (FSFs) used to simulate nuclear measurements acquired in non-homogeneous formations. We use first-order Born approximations to simulate variations of a detector response due to spatial variations of formation energy-dependent cross-section. The method incorporates two- (2D) and three-dimensional (3D) capabilities of FSFs to simulate neutron and density measurements acquired in vertical and HA/HZ wells, respectively. We calculate FSFs for a wide range of formation cross-section variations and for borehole environmental effects to quantify the spatial sensitivity and resolution of neutron and density measurements. Results confirm that the spatial resolution limits of neutron measurements can be significantly influenced by the proximity of layers with large contrasts in porosity. Finally, we implement 2D sector-based inversion of azimuthal logging-while-drilling (LWD) density field measurements with the fast simulation technique. Results indicate that inversion improves the petrophysical interpretation of density measurements acquired in HA/HZ wells. Density images constructed with inversion yield improved porosity-feet estimations compared to standard and enhanced compensation techniques used commercially to post-process mono-sensor densities. / text