The design of last stage low pressure steam (LP) turbines has become increasingly complicated as turbine manufacturers have pushed for larger and more efficient turbines. The tip sections of these LP turbines encounter condensing wet steam at high velocities resulting in increased losses. These losses are difficult to predict with computational fluid dynamic models. To study these losses and improve the design of LP turbines a study was commissioned to determine the feasibility and cost of a steam cascade facility for measuring low pressure turbine blade tip section aerodynamic and thermodynamic performance. This study focused on two objectives: 1) design a steam production facility capable of simulating actual LP turbine operating conditions, and 2) design an instrumentation system to measure blade performance in wet steam. The steam production facility was designed to allow the test section size to be selected later. A computer code was developed to model the facility cycle and provide equipment requirements. Equipment to meet these requirements, vendors to provide it, and costs were found for a range of test section sizes. A method to control the test section conditions was also developed. To design the instrumentation system two methods of measuring blade losses through entropy generation were proposed. The first method uses existing total pressure probe techniques. The second method uses advanced particle imaging velocimetry techniques possibly for the first time in wet steam. A new method is then proposed to modify the two techniques to take measurements at non-equilibrium states. Finally accuracy issues are discussed and the challenges associated with achieving periodic flow in this facility are investigated. / Master of Science

No / There is considerable interest, both fundamental and technological, in understanding how additives and impurities influence nucleation, and in being able to modulate nucleation in a predictable way using designer auxiliary molecules. Notable applications involving auxiliaries include the control of nucleation in proteins, inhibition of urinary stone formation, inhibition of ice formation in living tissues during cryoprotection, prevention of blockages in oil and gas pipelines due to wax precipitation, and gas hydrate formation. Despite the immense interest, our understanding of how these molecules exert their effect is still rudimentary, partially because the molecular level processes involved are inaccessible to experiment. We have investigated mechanisms of action of nucleation additives and have derived explicit rules for designing additive molecules for modulating crystal nucleation. The mechanisms of action and the design features have been derived using molecular simulation of simple model systems. Our studies reveal that an effective nucleation inhibitor should have a strong interaction with the solute and have a structure that is able to disrupt the periodicity characterizing the emerging nucleus. Disruption can be achieved by steric effects resulting from structural differences between the additive and solute molecules, the additive possessing extensive degrees of freedom, or via a strong energetic interaction with the solute. Additive molecules that have an amphiphilic character and end up at the solute/solvent interface can inhibit, retard or promote nucleation depending on their specific structure and interactions with the solute and solvent and the given supersaturation, and these specific features and the link with the supersaturation will be discussed. These findings will help to rationalize the mechanisms of action of known nucleation inhibitors and modulators. They will also serve as a framework for rationally identifying or designing additive molecules for either inhibiting or promoting nucleation in specific systems.

No / Exploring nucleation processes by molecular simulation can provide a mechanistic understanding at the atomic level and also enables kinetic and thermodynamic quantities to be estimated. However, whilst the potential for modeling crystal nucleation and growth processes is immense, there are specific technical challenges to modeling [that need to be tackled]. In general, rare events, such as nucleation cannot be simulated using a direct ¿brute force¿ molecular dynamics approach. In recent years, the limited time and length scales that are accessible by conventional molecular dynamics simulations have inspired a number of advances to tackle problems that were hitherto considered outside the scope of molecular simulation. While general insights and features could be explored from efficient generic models, The newer methods have paved the way to realistic crystal nucleation scenarios. The association of single ions in solvent environments, the mechanisms of motif formation in solvents, the nucleation process itself, ripening reactions, role of additives, as well as the self-organization of nanocrystals can now all be investigated at the molecular level. The insights gained should complement experiments and enhance our fundamental understanding of the processes involved and facilitate the rational design of new materials.

O fenômeno da nucleação é um processo intrinsecamente irreversível. A Teoria Entrópica da Nucleação (TEN) aborda-o analisando um processo reversível equivalente no qual há liberação de calor latente (variação da entalpia), concomitante a um rearranjo estrutural descrito pela variação da entropia antes e depois de certa quantidade de material ter nucleado. Para visualizar a dinâmica e facilitar a análise foi escolhido um processo isobárico. O diagrama de Mollier modificado para evidenciar a região metaestável ajudou a desenvolver uma expressão para o cálculo do tamanho do núcleo crítico, mediante a teoria da flutuação de Landau. Para analisar o sistema na região metaestável, obteve-se a função entropia, S(H,P0), em que aspectos físicos e geométricos (como o princípio de estabilidade termodinâmica) foram determinantes. Cálculos do núcleo crítico em relação à temperatura mostraram concordância qualitativa com o trabalho de Dillmann-Meier. Porém, entende-se que a função do núcleo crítico está incompleta. Para lidar com aglomerados e núcleos em uma abordagem termodinâmica, um ensemble a pressão constante é o mais apropriado, cuja variável conjugada é o volume. Com base em uma teoria das flutuações isotérmicas em um fluido ideal (Koper-Reiss), desenvolveu-se a teoria das flutuações não-isotérmicas (Mokross), aplicável a um fluido não-ideal metaestável mantido a pressão e temperatura constantes. Os parâmetros termodinâmicos do elemento de volume que flutua mudam e diferem daqueles do banho, e evolvem acordando com a equação de estado S=S(H,P). / The phenomenon of nucleation is an intrinsically irreversible process. The nucleation is explored by the Entropic Nucleation Theory (ENT), in which, the irreversible process is replaced by an equivalent one, although now, the process is reversible in which there is a change in the enthalpy, and also an structural rearrangement coded in the change of de entropy. To study the dynamics and perform the analysis an isobaric process was chosen. The metastable region was used to develop an expression for the calculation of size of the critical nucleus, having in mind the Landau´s fluctuation theory. This region was obtained with the help of the modified Mollier diagram. The physical and geometric features of the system were crucial to obtain the entropy function, S(H,P0), used to analyze the metastable region. Calculations of the critical nucleus, with respect to the temperature, were in qualitative agreement with Dillmann-Meier work. Although, the function for the critical nucleus is incomplete. To handle with clusters and nucleus in a thermodynamic framework, a constant pressure assemble is preferable having the volume as the conjugated variable. With the help of the isothermal fluctuation theory, in an ideal fluid (Koper-Reiss), the non-isothermal fluctuation theory (Mokross) was developed, and used to study a non-ideal metastable fluid kept at constant pressure and temperature. The thermodynamics parameters of the fluctuating volume element change, differing from those of the bath, and the state equation, S=S(H,P) gives its evolution.

O fenômeno da nucleação é um processo intrinsecamente irreversível. A Teoria Entrópica da Nucleação (TEN) aborda-o analisando um processo reversível equivalente no qual há liberação de calor latente (variação da entalpia), concomitante a um rearranjo estrutural descrito pela variação da entropia antes e depois de certa quantidade de material ter nucleado. Para visualizar a dinâmica e facilitar a análise foi escolhido um processo isobárico. O diagrama de Mollier modificado para evidenciar a região metaestável ajudou a desenvolver uma expressão para o cálculo do tamanho do núcleo crítico, mediante a teoria da flutuação de Landau. Para analisar o sistema na região metaestável, obteve-se a função entropia, S(H,P0), em que aspectos físicos e geométricos (como o princípio de estabilidade termodinâmica) foram determinantes. Cálculos do núcleo crítico em relação à temperatura mostraram concordância qualitativa com o trabalho de Dillmann-Meier. Porém, entende-se que a função do núcleo crítico está incompleta. Para lidar com aglomerados e núcleos em uma abordagem termodinâmica, um ensemble a pressão constante é o mais apropriado, cuja variável conjugada é o volume. Com base em uma teoria das flutuações isotérmicas em um fluido ideal (Koper-Reiss), desenvolveu-se a teoria das flutuações não-isotérmicas (Mokross), aplicável a um fluido não-ideal metaestável mantido a pressão e temperatura constantes. Os parâmetros termodinâmicos do elemento de volume que flutua mudam e diferem daqueles do banho, e evolvem acordando com a equação de estado S=S(H,P). / The phenomenon of nucleation is an intrinsically irreversible process. The nucleation is explored by the Entropic Nucleation Theory (ENT), in which, the irreversible process is replaced by an equivalent one, although now, the process is reversible in which there is a change in the enthalpy, and also an structural rearrangement coded in the change of de entropy. To study the dynamics and perform the analysis an isobaric process was chosen. The metastable region was used to develop an expression for the calculation of size of the critical nucleus, having in mind the Landau´s fluctuation theory. This region was obtained with the help of the modified Mollier diagram. The physical and geometric features of the system were crucial to obtain the entropy function, S(H,P0), used to analyze the metastable region. Calculations of the critical nucleus, with respect to the temperature, were in qualitative agreement with Dillmann-Meier work. Although, the function for the critical nucleus is incomplete. To handle with clusters and nucleus in a thermodynamic framework, a constant pressure assemble is preferable having the volume as the conjugated variable. With the help of the isothermal fluctuation theory, in an ideal fluid (Koper-Reiss), the non-isothermal fluctuation theory (Mokross) was developed, and used to study a non-ideal metastable fluid kept at constant pressure and temperature. The thermodynamics parameters of the fluctuating volume element change, differing from those of the bath, and the state equation, S=S(H,P) gives its evolution.

The objective of this research is to use atomistic simulations to investigate dislocation nucleation from grain boundaries in face-centered cubic aluminum and copper. This research primarily focuses on asymmetric tilt grain boundaries and has three main components. First, this research uses molecular statics simulations of the structure and energy of these faceted, dissociated grain boundary structures to show that Σ3 asymmetric boundaries can be decomposed into the structural units of the Σ3 symmetric tilt grain boundaries, i.e., the coherent and incoherent twin boundaries. Moreover, the energy for all Σ3 asymmetric boundaries is predicted with only the energies of the Σ3 symmetric boundaries and the inclination angle. Understanding the structure of these boundaries provides insight into dislocation nucleation from these boundaries. Further work into the structure and energy of other low order Σ asymmetric boundaries and the spatial distribution of free volume within the grain boundaries also provides insight into dislocation nucleation mechanisms. Second, this research uses molecular dynamics deformation simulations with uniaxial tension applied perpendicular to these boundaries to show that the dislocation nucleation mechanisms in asymmetric boundaries are highly dependent on the faceted, dissociated structure. Grain boundary dislocation sources can act as perfect sources/sinks for dislocations or may violate this premise by increasing the dislocation content of the boundary during nucleation. Furthermore, simulations under uniaxial tension and uniaxial compression show that nucleation of the second partial dislocation in copper exhibits tension-compression asymmetry. Third, this research explores the development of models that incorporate the resolved stress components on the slip system of dislocation nucleation to predict the atomic stress required for dislocation nucleation from single crystals and grain boundaries. Single crystal simulations of homogeneous dislocation nucleation help define the role of lattice orientation on the nucleation stress for grain boundaries. The resolved stress normal to the slip plane on which the dislocation nucleates plays an integral role in the dislocation nucleation stress and related mechanisms. In summary, the synthesis of various aspects of this work has provided improved understanding of how the grain boundary character influences dislocation nucleation in bicrystals, with possible implications for nanocrystalline materials.

Please read the abstract in the section 00front of this document / Thesis (PhD)--University of Pretoria, 2008. / Materials Science and Metallurgical Engineering / PhD / Unrestricted

No description available.

The knowledge of solid-state second phase heterogeneous nucleation process is limited due to the experimental difficulty, such as tiny length scale, short time period, and high temperature condition. In recent years, some significant breakthroughs in nucleation studies have been achieved by aid of computational techniques. In this study, we apply molecular dynamics (MD) simulations to perform with heterogeneous nucleation occurring at grain boundaries (GB) during the austenite (FCC) phase to ferrite (BCC) phase transformation in a pure Fe polycrystalline system. A neighbor vector analysis (NVA) method has been introduced and it is shown how the NVA can be used to determine the misorientation of grain or interphase boundaries, which allow a further investigation of the boundary structure correlated to interfacial energy and mobility during the nucleation and early grain growth stage. Meanwhile, benefited from the MD technique, the bulk energy, grain boundary energy, and interfacial energy can be individually captured during the simulations, which allow a detail analyze of the shape, critical size and nucleation energy of specific nuclei, through the classical nucleation theory (CNT) and according to a faceted-spherical cap geometric model (FSC). In addition, we also compared the results from the classical approach with a new algorithm that combination of the multi-phase field model (MPFM) and the nudged elastic band (NEB) method to demonstrate the CNT in the solid-state conduction. Finally, we extend our simulation method to a more complex triple GB junction nucleation event, and investigate the non-classical barrier-free nucleation behaviors. The results support the critical informations to clarify the initial state of austenite to ferrite transition, and improve our knowledge of the heterogeneous nucleation process, which help to bridge the gap between the experimental measurements and the theoretical calculations. The simulation method also provided a new approach for studying the complicate heterogeneous nucleation phenomenon in solid-state for a wide variety of polycrystalline material systems. / Thesis / Doctor of Philosophy (PhD)

No description available.