Density functional theory is used to calculate the core excitation spectra of titanium structures. Specifically, the core-hole approximation is used. In this scenario, the excitation energies of core electrons are calculated using the approximation that the core energy level be frozen throughout the relaxation process of the orbitals. This allows a more acurate determination of the resulting X-ray spectra. The method described has been implemented in an NWChem module.

The determination of the leakage and consequently the friction factor is an important part of analyzing the flow through a seal. This is done experimentally by means of a flat plate tester, which allows for the simplified representation of the seal pattern on a flat plate surface tested under a range of clearances and pressure drops. The setup mounts a smooth plate opposite a second plate which may be smooth or have a roughened surface while the separation between plates is held constant. The present study analyzes the phenomenon of friction factor 'upset' ? wherein it was seen that as the pressure drop across the parallel plates is increased, there is a sudden increase in the friction factor (i.e. a decrease in flow rate) at a certain Reynolds number and for any further increase in the pressure differential, the friction factor shows the expected trend and decreases slowly. This phenomenon was initially believed to be an anomaly in the rig and was attributed to choking at an upstream flow control valve. The present author differs from that view and hypothesized that the reason for the abrupt change is linked to the flow mechanics of the system and the current study analyzes the same. Preliminary analysis of available data has established that the cause for the 'upset' was not related to the switch from a normal mode resonance driven by the Helmholtz frequency of the cavities on the stator to a shear layer instability, as was seen earlier by Ha. The friction factor jump for this case is therefore proposed to be due to a change of the instability modes as the fluid passes over the cavities in the plate. A detailed analysis of the physics of the flow will be carried out via a numerical simulation using a Large Eddy Simulation (LES) model from ANSYS Fluent. Results will be validated through comparisons with experimental data from the flat plate test rig.

This thesis presents the results of high supply (up to 84 bar) pressure testing of hole-pattern annular gas seals performed at the Texas A & M Turbomachinery Laboratory in College Station, TX. The test variables were chosen to determine the influence of pressure ratio, rotor speed, and negative preswirl on seal performance. Preswirl signifies the circumferential fluid flow entering a seal, and negative preswirl indicates a fluid swirl in the direction opposite of rotor rotation. Changes in pressure ratio had only small effects on most rotordynamic coefficients. Cross-coupled stiffness showed slightly different profiles through the mid-range of excitation frequencies. Pressure ratio showed some influence on direct and cross-coupled damping at low excitation frequencies. Rotor speed significantly affected both cross-coupled stiffness and cross-coupled damping. As rotor speed increased, the magnitude of cross-coupled rotordynamic coefficients increased due to the positive fluid swirl induced by rotor rotation. For the low rotor speed, negative inlet preswirl was able to overpower the positive rotor induced fluid rotation, producing a negative cross-coupled stiffness. This outcome showed that, for hole-pattern seals, positive fluid swirl does indeed produce positive cross-coupled stiffness coefficients and negative fluid swirl produces negative cross-coupled stiffness coefficients. The addition of negative preswirl greatly reduced cross-coupled rotordynamic coefficients, while direct rotordynamic terms were unaffected. Cross-over frequency signifies the excitation frequency where effective damping transitions from a negative value to a positive value with increasing excitation frequency. Peak effective damping was increased by 50 percent and cross-over frequency reduced by 50 percent for high-negative preswirl versus zero preswirl results. This led to the conclusion that a reverse swirl could greatly enhance the stability of hole-pattern balance piston seals. A two-control-volume model that uses the ideal gas law at constant temperature (ISOT) was used to predict rotordynamic coefficients and leakage. This model predicted direct rotordynamic coefficients well, but greatly under predicted cross-coupled rotordynamic coefficients especially at high negative preswirls. The model predicted seal leakage well at low pressure ratios, but showed increasing error as the pressure ratio was increased. These results showed that the prediction model could not adequately estimate cross-coupled rotordynamic coefficients for a hole-pattern seal with negative inlet preswirl and requires modification to do so.

ObjetivosEstudiar el papel de la extracción de la membrana limitante interna (MLI) durante la vitrectomía posterior por vía pars plana (VPP), en el tratamiento quirúrgico de lo agujero macular (AM) y de lo edema macular crónico diabético (EMCD). Hemos estudiado las tasas de éxito clínico de la extracción de la MLI durante la VPP. Además hemos analizado el procedimiento técnico de extracción de la MLI, el aporte de la extracción de la MLI en la resolución clínica del EMCD después de la VPP y el valor de la tomografía de coherencia óptica (TCO) en el seguimiento de pacientes con EMCD y AM.El objetivo secundario consistía en establecer una correlación clínico-patológica mediante el examen histológico de la MLI. Este estudio abarcaba los descubrimientos histológicos y las diferencias de la MLI observadas mediante microscopia electrónica de transmisión (MET) y microscopia óptica (MO).Material y MétodosEstudio prospectivo de un año de 28 pacientes, no randomizado, no comparativo, con dos grupos de pacientes: 1) grupo con AM; 2) grupo con EMCD resistente al tratamiento láser.Los pacientes habían sido sometidos, antes y después de la VPP, a un examen oftalmológico: refracción objetiva, mejor agudeza visual (AV) corregida con teste de Snellen, medición de la presión intraocular, biomicroscopia, examen del fondo ocular y oftalmoscopia indirecta. El seguimiento postoperatorio fue efectuado durante el primer año a un día, una semana, 1, 3, 6 y 12 meses del postoperatorio. Los pacientes fueron sometidos a angiografía fluoresceínica digital, fotografía del fondo de ojo y mapado macular con TCO, como exámenes diagnósticos complementarios. Todos los pacientes fueron sometidos a la VPP y el objetivo principal era la disección epiretiniana y extracción de la MLI. Las MLIs fueron preparadas para un análisis con MO y MET. ResultadosEn el grupo con AM formado por diez ojos, seis tenían AM de tipo 2 y 3 y cuatro de tipo 4 (clasificación de Gass). Cinco pacientes presentan AM idiopáticos. Todos, salvo uno, mantuvieron o mejoraron la mejor AV corregida al final del estudio. La mejora de la VA era significativa estadísticamente sólo después del tercer mes del postoperatorio. El seguimiento mediante OCT demostró que el cierre del los AM fue alcanzado en nueve de ellos. La TCO pudo acompañar la evolución anatómica del cierre del agujero. En los 18 pacientes con EMCD, trece ojos mejoraron la AV, en dos no se produjo ningún cambio y tres empeoraron la AV, al final del seguimiento. La mejora de la AV comenzó a ser significativa entre el tercer y sexto mes del postoperatorio. El espesor foveal postoperatorio se redujo de manera significativa y progresiva respecto al observada en el preoperatorio. Hemos observado una disminución graduada y evidente del espesor macular paralelamente con una mejora progresiva de la AV: cuanto menos espessa era la fovea (TCO), mayor resultaba la mejor AV corregida. Hemos analizado las características ultraestructurales de la MLI normal en las retinas extraídas de dos donadores de ojos y comparado la MLI obtenida de los ojos sometidos a la VPP. Hemos realizado el examen histopatológico en 10 muestras del grupo con AM. Hemos podido observar la presencia de la MLI en 9 muestras. Hemos encontrado residuos de retina neurosensorial asociada con la superficie retinal de la MLI en 3 muestras. Pocas MLI presentaban un componente celular asociado con la superficie vítrea. En algunas MLI, hemos observado la presencia de fragmentos condensados de la hialoides posterior, a veces asociado con componente celular. Hemos llevado a cabo 75 mediciones correspondientes a distintos segmentos de la MLI. Los resultados han demostrado una significativa diferencia (p = 0.00011) entre el promedio del espesor de la MLI en el grupo con AM y en máculas normales. Al comparar el promedio de espesor observado en el grupo con AM con los obtenidos en el grupo con EMCD (2.2 ± 0.78 µm), la diferencia era siempre significativa (p = 0.03).En las muestras diabéticas examinadas mediante MET, hemos podido observar la presencia de la MLI en 7 muestras sobre 10. En 3 muestras sobre 10 no había ninguna MLI y la membrana epiretiniana presentaba una gran cantidad de matriz extracelular (colágeno y una gran variabilidad de células). El único descubrimiento histopatológico observado en 5 muestras mediante MET consistía en segmentos de MLI sin componentes fibrilares o celulares. Cuatro muestras presentaban una abundante disposición de colágeno compatible con el espesoramiento de la membrana hialoides o MER. Distintos tipos que rodeaban el colágeno extracelular componen la población celular asociada al tejido diabético: a) células glials; b) células fibroblásticas; c) células epiteloides; d) células plasmáticas macrófagas. En la MET hemos podido demostrar la presencia de componentes retinales neurosensoriales asociadas con la superficie retiniana de la MLI en 3 muestras.ConclusionesGrupo de Agujeros Maculares: 1. La VPP asociada a la extracción de la MLI es un procedimiento de utilidad para el tratamiento quirúrgico de los AM. En el presente estudio prospectivo de un año, la tasa de cierre anatómico fue de un 90% y la mejor media de la AV final corregida se obtuvo en los ojos con éxito anatómico.2. La TCO contribuyó para el diagnóstico, se presentó como una alternativa no invasiva para la evaluación del estado foveal y permitió documentar y analizar la evolución del cierre anatómico de los AM.Grupo de Edema Macular Diabético:1. El presente estudio clínico prospectivo de un año demostró los beneficios de la extracción de la MLI, mediante VPP, como tratamiento quirúrgico del EMCD. La extracción de la MLI conllevó a una disminución del engrosamiento de la retina, a la resolución clínica del edema macular y a una mejor AV.2. La TCO permitió un seguimiento cualitativo del perfil de la retina y un análisis cuantitativo de las pequeñas variaciones del espesor macular. El espesor de la macula ha disminuido significativamente al final del primer mes del postoperatorio (p = 0,00016) comparado con una mejoría significativa de la AV corregida a partir del sexto mes de seguimiento clínico (p = 0,05).3. Mediante MO y MET, el estudio histológico mostró la ausencia de fragmentos de MLI en algunos de los especimenes analizados. Algunas piezas histológicas eran membranas epirretinianas o la hialoides posterior engrosada. Ambos Grupos:1. La correlación clínico-patológica indicó que la presencia de elementos de la retina neurosensorial observados en la cara retiniana de algunos especimenes de MLI fue extraída de ojos que presentarían una peor AV final corregida.2. El espesor de la MLI observado en el grupo de AM fue mayor que el observado en el grupo de EMCD (p = 0,03) que, a su vez, fue mayor que el espesor observado en la MLI de la retina normal (p = 0,00003).

Many relationship-based studies focus on how businesses are maintained and developed. However, little attention focused on individuals as business initiators and the consequent processes. This study will bridge this gap. A theoretical model with two cases will answer two questions    -How individuals initiate business through personal network? -What is the consequent process?   The studies demonstrate that individual do play a very important role when initiating a new business and they set in motion relationship-building processes that change the network structure.   The contribution for research and management is clear. The netentrepruer is a new ‘actor’ and can be useful in future studies of business networks. Management can usefully become conscious of the possibilities they have in studying their network contacts before initiating new businesses. Managers should utilize managing individual’s networks as new competition strategies. This will modify the view of management strategy and also contribute to theory building.

In duplex DNA, guanine radical cations react with water to form mainly 7,8-dihydro-8-oxoguanine (8-OxoG). Understanding for the mechanism for migration of a radical cation (hole) from the site of initial DNA oxidation to a remote guanine is an important step in the process that will lead to a thorough understanding of DNA damage and its repair. The vast majority of charge migration in DNA experiments utilize guanine oxidation as a monitor for charge transfer. The synthesis of a potential monitor for charge transfer through DNA that is independent of guanine oxidation is reported herein. The system is a carbazole moiety covalently attached to the 2O position of uridine which was successfully incorporated into a DNA strand. Carbazole has a low oxidation potential, and will create a deeper trap than guanine during DNA charge transfer. One electron oxidation of carbazole should lead to the formation of its radical cation. The high extinction coefficient of carbazole radical cation should make it clearly observable with UV analysis. Hence a monitor for charge migration in DNA independent of guanine oxidation is obtained.

This research is to synthesize polyaniline (PANI) thin film for polymer solar cells as a hole transport layer by using potentiostatic deposition of electrochemical method. In our previous studies, we have shown that the power conversion efficiencies of the solar cell device were improved for the slow polymerization rate. We choose the potentiostatic deposition method to improve the polymerization rate of PANI for the application in industry. In this study, we investigated optical transmittance, absorption spectrum, Highest Occupied Molecular Orbital (HOMO), surface roughness, and surface morphology of the PANI thin film by changing voltages and to discuss the factors on device efficiency. Then, we compared the device structures with hole transport layer PEDOT: PSS by spin-coating process. We found PANI thin films synthesized from different voltages, and the transmittance measurement results were similar. In addition, we found HOMO, surface roughness, and surface morphology of PANI thin film that varies with different voltages. The power conversion efficiencies of the device mainly were affected by the surface roughness and morphology of PANI thin film surface. Comparing to other parameters, PANI thin film polymerized at 0.8V owns the most appropriate surface roughness and surface morphology. The power conversion efficiency was up to 1.52% under AM 1.5G illumination based on ITO (150 nm) / PANI (75 nm) / P3HT: PCBM (100 nm) / Al (200 nm), and the device area of 0.16 cm2.

In organic solar cell, the surface characteristic plays an important role in the power conversion efficiency of solar cell device. According to the literatures, the increased roughness can increase the contact area at the interface between PEDOT:PSS and active layer, improving hole extraction to the anode. Furthermore, a rough interface may cause a scattering effect on the incident light, which can reflect the out-lost-light back into the active layer and leads an efficient light absorbed. There are many ways to change the morphology of hole transporting layer, such as solvent-treated, or additives adding. However, the above process methods are easily affected by the external environmental conditions. It¡¦s difficult to get the surface morphology been well controlled, resulting in a process instability and low reproducibility. In this research, we will create regular grooves on hole transporting layer by rubbing method. By changing baking temperature and rubbing pressure adjustment of PEDOT:PSS layer; we can precisely control the groove depth and surface morphology. This method makes the process simple and high stability. We found that the PEDOT:PSS hole transporting layer with a suitable depth grooves can enhance the power conversion efficiency. The power conversion efficiency of samples were measured under AM 1.5G 100mW/cm2 illumination. In our results, we found that the device possess about 14.52nm-depth of groove structure, the power conversion efficiency of devices can be increased from 2.03% to 2.36% (which is 17.6% improved). This consequence can be attributed to a short current density increasing from 5.67mA/cm2 to 6.67mA/cm2 based on the device structure is ITO(1500Å)/Rubbing-PEDOT:PSS(500Å)/P3HT:PCBM(800Å)/Al(2000Å).

Both position and angular errors during the insertion process, which cannot be easily predicted because of indeterminate collision situations, may cause failure of the assembly. One of the frequently applied strategies is to use a passive remote center compliance. We break the insertion problem down in to two phases: chamfer-crossing, and inserting (after chamfer-crossing)phase. In this article, the relationship between the position and angular errors during chamfer-crossing with different chamfer size and locality are thoroughly analysis. We also try to design a technological processes of minimizing the angular errors during chamfer-crossing. Besides single round peg insertion, two dimensional dual peg-in-hole insertion problems are briefly analysis.

Currently the "Pump and Dump" method employed by Exploration and Production (E&P) companies in deepwater is simply not enough to control increasingly dangerous and unpredictable shallow hazards. "Pump and Dump" requires a heavy dependence on accurate seismic data to avoid shallow gas zones; the kick detection methods are slow and unreliable, which results in a need for visual kick detection; and it does not offer dynamic well control methods of managing shallow hazards such as methane hydrates, shallow gas and shallow water flows. These negative aspects of "Pump and Dump" are in addition to the environmental impact, high drilling fluid (mud) costs and limited mud options. Dual gradient technology offers a closed system, which improves drilling simply because the mud within the system is recycled. The amount of required mud is reduced, the variety of acceptable mud types is increased and chemical additives to the mud become an option. This closed system also offers more accurate and faster kick detection methods in addition to those that are already used in the "Pump and Dump" method. This closed system has the potential to prevent the formation of hydrates by adding hydrate inhibitors to the drilling mud. And more significantly, this system successfully controls dissociating methane hydrates, over pressured shallow gas zones and shallow water flows. Dual gradient technology improves deepwater drilling operations by removing fluid constraints and offering proactive well control over dissociating hydrates, shallow water flows and over pressured shallow gas zones. There are several clear advantages for dual gradient technology: economic, technical and significantly improved safety, which is achieved through superior well control.