published_or_final_version / Mechanical Engineering / Doctoral / Doctor of Philosophy

Thesis (Ph. D.)--Materials Science and Engineering, Georgia Institute of Technology, 2008. / Committee Chair: Dr. Arun Gokhale; Committee Member: Dr. Hamid Garmestani; Committee Member: Dr. Karl Jacob; Committee Member: Dr. Meilin Liu; Committee Member: Dr. Steve Johnson.

No description available.

Diss. (sammanfattning) Stockholm : Karol. inst., 2001. / Härtill 5 uppsatser.

Contamination of ground water by non-aqueous phase liquids (NAPLs) has received increasing attention. The most common approach to numerical modeling of NAPL movement through the unsaturated zone is the use of the finite difference or finite element methods to solve a set of partial differential equations derived from Darcy's law and the continuity equations (Abriola and Pinder, 1985; Kaluarachchi and Parker, 1989). These methods work well in many settings, but have given little insights as to why certain non-ideal flow phenomena will occur. The network modeling method, which considers flow at the pore-scale, was used in this study to better understand macroscopic flow phenomena in porous media. Pore-scale network models approximate porous medium as a connected network of pores and channels. Two and three-dimensional pore-scale network models were constructed in this study. A uniform statistical distribution was assumed to represent the random arrangement of pore and tube sizes. Both hysteristic scanning curves and intermediate fluid distribution are studied. The simulation results suggested that network models may be used to predict the characteristic curves of three-phase systems. The results also suggested that three-dimensional models are necessary to study the three-phase problems. Two-dimensional models do not provide realistic results as evidenced by their inability to provide scale-invariant representation of flow processes. The network sizes used in this study ranged from 10 x 5 (50) to 156 x 78 (12168) pores for two-dimensional and from 10 x 5 x 5 (250) to 100 x 50 x 5 (25000) pores for three-dimensional domains. The domain size of 100 x 50 x 5 pores was large enough to provide descriptions independent of the domain scale. The one important limitation of network models is the considerable computational requirements. The use of very high speed computers is essential. Except for this limitation, the network model provides an invaluable technique to study fluid transport mechanisms in the vadose zone. / Graduation date: 1996

Accurate determination of the structure of nanomaterials is a key step towards understanding and controlling their properties. This is especially challenging for small nanoparticles, where traditional electron microscopy provides partial information about the morphology and internal atomic structure for a limited number of particles, and x-ray powder diffraction data is often broad and diffuse and not amenable to quantitative crystallographic analysis. In these cases a better approach is to use atomic pair distribution function (PDF) analysis of synchrotron x-ray total scattering data, in tandem with high-resolution imaging techniques. Even with these tools available, extracting detailed models of nanoparticle cores is notoriously difficult and time consuming. For many years, poor fits were considered to be a de facto limitation of nanoparticle studies using PDF methods, and semi-quantitative analyses were commonly employed. In this work, we aim to challenge this assumption. We started with a survey of 12 canonical metallic nanomaterials, both elemental and alloyed, prepared using different synthesis methods, with significantly different shapes and sizes as disparate as 2 nm wires and 40 nm particles, using PDF data collected at multiple synchrotron sources and beamlines. Widely applied shape-tuned attenuated crystal (AC) fcc models proved inadequate, yielding structured, coherent, and correlated fit residuals. However, equally simple discrete cluster models could account for the largest amplitude features in these difference signals. A hypothesis testing based approach to nanoparticle structure modeling systematically ruled out effects from crystallite size, composition, shape, and surface faceting as primary factors contributing to the AC misfit, and it was found that these previously ignored signals could be explained as originating from well defined domain structures in the nanoparticle cores. This analysis gave insight into how sensitive PDF analyses could be towards identifying the presence of interfaces inside ultrasmall nanoparticle cores using atomistic modeling, but still hinged on manual trial-and-error testing of clusters from different structural motifs. To address this challenge, we developed a structure screening methodology, called cluster-mining, wherein libraries of clusters from multiple structural motifs were built algorithmically and individually refined against experimental PDFs. This differs from traditional approaches for crystallographic analysis of nanoparticles where a single model containing many refinable parameters is used to fit peak profiles from a measured diffraction pattern. Instead, cluster-mining uses many structure models and highly constrained refinements to screen libraries of discrete clusters against experimental PDF data, with the aim of finding the most representative cluster structures for the ensemble average nanoparticle from any given synthesis. Finally, we wanted to identify other nanomaterial systems where this approach might prove useful, and demonstrated that the PDF was also capable of detecting seemingly subtle morphological variations in highly faceted titania photocatalyts. This opens a new avenue towards characterizing shape-controlled metal oxide nanomaterials with well-defined surface facets. To extend this work in the future, our goal is to develop new tools for building discrete nanoparticles algorithmically, integrate statistical approaches to make model selection more efficient, and ultimately, move towards an atomic scale understanding of nanoparticle structure that is comparable to bulk materials.

The objective of this study was to develop a two-dimensional computer model for the simulation of the resin transfer molding/resin film infusion processing of advanced composite materials. This computer simulation model is designed to provide aircraft structure and tool designers with a method of predicting the infiltration and curing behavior of a composite material component. For a given specified cure cycle, the computer model can be used to calculate the resin infiltration, resin viscosity, resin advancement, heat transfer within the component/tool assembly during processing and preform compaction. Formulations of the resin flow problem are given using the finite element/control volume technique based on Darcy's Law of flow through porous media. This technique allows for the efficient numerical calculation of the advancing resin front within the preform materials. The heat transfer in the fabric preform and tooling is analyzed using a transient finite element method which included the effects of convection on the tooling surfaces. Compaction behavior of the tooling assembly is analyzed using a simplified isotropic form of the plane elasticity equations. All of these solutions were coupled together in a quasisteady state non-linear fashion inside the computer code. / Master of Science

The implications of comminution practices on the planning of a typical open pit mine was investigated in this study by means of computer simulation. The objective was to assess the effects of mining costs as well as processing costs on the production plan of a typical open pit mine. For the purpose of the research, MineLib, an open library of ore body models was consulted. This led to the selection of a copper-gold ore body named “Newman1” for use in the strategic mine optimisation. Various scenarios were considered in order to highlight the contribution of comminution costs to the mine plan. In all the simulated scenarios, the objective function was to maximise the Net Present Value (NPV). And in terms of simulation setup, the comminution costs and cut-off grades were systematically varied from 70 % to 140 %. It was hence possible to investigate their effects on the NPV of the Newman1 ore body using SimSched, a freeware for mine optimisation and planning. Results showed that there is a great opportunity to increase the NPV of the Newman1 block model by adjusting the contribution of processing costs in general and comminution costs in particular. This can be achieved for instance by controlling the policy of cut-off grades, lowering production costs, and increasing throughput. / Civil and Chemical Engineering / M. Tech. (Chemical Engineering)

A new quantum transport simulator -- Schrödinger Equation Monte Carlo in Three Dimensions (SEMC-3D) -- has been developed for simulating the carrier transport in nanoscale 3D MOSFET geometries. SEMC-3D self-consistently solves: (1) the 1D quantum transport equations derived from the SEMC method with open boundary conditions and rigorous treatment of various scattering processes including phonon and surface roughness scattering, (2) the 2D Schrödinger equations of the device cross sections with close boundary conditions to obtain the spatially varying subband structure along the conduction channel, and (3) the 3D Poisson equation of the whole device. Therefore, SEMC-3D can provide a physically accurate and electrostatically selfconsistent approach to the quantum transport in the subbands of 3D nanoscale MOSFETs. SEMC-3D has been used to simulate Si nanowire (NW) nMOSFETs to both demonstrate the capabilities of SEMC-3D, itself, and to provide new insight into transport phenomena in nanoscale MOSFETs, particularly with regards to interplay among scattering, quantum confinement and transport, and strain. / text

CAPES / O estudo de um componente estrutural, é mais realístico quando se admite que o componente já possua trincas. A área que estuda este fenômeno é a mecânica da fratura. O componente que possui trinca e é submetido a esforços cíclicos, tende a falhar por fadiga. Este estudo apresenta cotas que “envelopam” a solução numérica aproximada da evolução da trinca. São estimados momentos estatísticos das cotas superior e inferior, afim de se obter resultados mais realísticos com relação a propagação da trinca, visto a existência de incerteza sobre os parâmetros dos modelos de evolução da trinca. As cotas são determinadas via metodologia Fast Crack Bounds, sendo está comparada com a solução numérica aproximada obtida pelo método de Runge-Kutta de quarta ordem. A randomização dos parâmetros do modelo, é executada através de Simulação de Monte Carlo. Para a quantificação da incerteza, da cota superior, inferior e da solução numérica, são considerados exemplos “clássicos” da mecânica da fratura, onde a função de correção do fator de intensidade de tensão é conhecida: placa com largura infinita, placa com largura finita e trinca central e placa com largura finita e trinca na aresta. O trabalho apresenta os desvios relativos do primeiro e segundo momento estatístico, bem como os ganhos computacionais na resolução do problema de valor inicial que descrevem a propagação da trinca. Em todos os casos analisados, a metodologia Fast Crack Bounds apresentou menor tempo computacional, quando comparada à solução numérica do problema, sendo no mínimo 411,23% mais eficaz para o parâmetro a0 , até 8.296,29% para o parâmetro KC . / The study of a structural component is more realistic when it is admitted that the component already has cracks. The area that studies this phenomenon is the fracture mechanics. The component which is cracked and subjected to cyclic stresses tends to fail due to fatigue. This study presents upper and lower bounds that "envelop" the approximate numerical solution of the evolution of the crack. The statistical moments of the upper and lower bounds are estimated, to obtain more realistic results in relation to the crack propagation, considering the existence of uncertainty about the parameters of the evolution models of the crack. Upper and lower bounds are determined using the Fast Crack Bounds methodology, being compared to the approximate numerical solution obtained by the fourth-order RungeKutta method. The randomization of the model parameters and execution through the Monte Carlo Simulation. For the quantification of the uncertainty, the upper and lower bounds and the numerical solution, "classic" examples of fracture mechanics are considered, where the correction function of the tensile strength factor is known: Infinite width plate, finite width plate a centered crack and finite width plate a bordercracked. The work presents the relative deviations of the first and second statistical moments, as well as the computational gains in solving the initial value problem that describe the propagation of the crack. In all cases analyzed, the Fast Crack Bounds methodology presented lower computational time when compared to the numerical solution of the problem, being at least 411.23% more effective for the parameter a0 , up to 8,296.29% for the parameter KC .