Improvement of photon transport model by including coupled photon-electron transport and kernel refinement

The first part of this work deals with the inverse problem solution in the X-ray spectroscopy field. An original strategy to solve the inverse problem by using the maximum entropy principle is illustrated. It is built the code UMESTRAT, to apply the described strategy in a semiautomatic way. The application of UMESTRAT is shown with a computational example. The second part of this work deals with the improvement of the X-ray Boltzmann model, by studying two radiative interactions neglected in the current photon models. Firstly it is studied the characteristic line emission due to Compton ionization. It is developed a strategy that allows the evaluation of this contribution for the shells K, L and M of all elements with Z from 11 to 92. It is evaluated the single shell Compton/photoelectric ratio as a function of the primary photon energy. It is derived the energy values at which the Compton interaction becomes the prevailing process to produce ionization for the considered shells. Finally it is introduced a new kernel for the XRF from Compton ionization. In a second place it is characterized the bremsstrahlung radiative contribution due the secondary electrons. The bremsstrahlung radiation is characterized in terms of space, angle and energy, for all elements whit Z=1-92 in the energy range 1–150 keV by using the Monte Carlo code PENELOPE. It is demonstrated that bremsstrahlung radiative contribution can be well approximated with an isotropic point photon source. It is created a data library comprising the energetic distributions of bremsstrahlung. It is developed a new bremsstrahlung kernel which allows the introduction of this contribution in the modified Boltzmann equation. An example of application to the simulation of a synchrotron experiment is shown.

Development of AMREM: a Maxwell's equations solver with Adaptive Mesh Refinement

El principal objetivo de la presente tesis es el de desarrollar y probar un código capaz de resolver las ecuaciones de Maxwell en el dominio del tiempo con Malla Refinada Adaptativa (AMR por sus siglas en inglés). AMR es una técnica de cálculo basada en dividir el dominio físico del problema en distintas mallas rectangulares paralelas a las direcciones cartesianas. Cada una de las mallas tendrá distinta resolución y aquellas con mayor resolución se sitúan allí dónde las ondas electromagnéticas se propagan o interaccionan con los materiales, es decir, dónde mayor precisión es requerida. Como las ondas van desplazándose por todo el dominio, las mayas deberán seguirlas. El principal problema al utilizar esta metodología se puede encontrar en las fronteras internas, dónde las distintas mallas se unen. Ya que el método más corrientemente utilizado para resolver las ecuaciones de Maxwell es el de las diferencias finitas en el dominio del tiempo (FDTD por sus siglas en inglés) , el trabajo comenzó tratando de adaptar AMR a FDTD. Tras descubrirse que esta interacción resultaba en problemas de inestabilidades en las fronteras internas antes citadas, se decidió cambiar a un método basado en volúmenes finitos en el dominio del tiempo (FVTD por sus siglas en inglés). Este se basa en considerar la forma en ecuaciones de conservación de las ecuaciones de Maxwell y aplicar a su resolución un esquema de Godunov. Se ha probado que es clave para el correcto funcionamiento del código la elección de un limitador de flujo que proteja los extremos de la onda de la disipación típica de los métodos de este tipo. Otro problema clásico a la hora de resolver las ecuaciones de Maxwell es el de tratar con las condiciones de frontera física cuando se simulan dominios no acotados, es decir, dónde las ondas deben salir del sistema sin producir ninguna reflexión. Normalmente la solución es la de disponer una banda absorbente en las fronteras físicas. En AMREM se ha desarrollado un nuevo método basado en los campos característicos que con menor requisito de CPU funcina suficientemente bien incluso en los casos más desfaborables. El código ha sido contrastado con soluciones analíticas de diferentes problemas y también su velocidad ha sido comparada con la de Meep, uno de los programas más conocidos del ámbito. También algunas aplicaciones han sido simuladas con el fin de demostrar el amplio espectro de campos en los que AMREM puede funcionar como una útil herramienta.

New methods of structure refinement for macromolecular structure determination by NMR

Recent advances in multidimensional NMR methodology have permitted solution structures of proteins in excess of 250 residues to be solved. In this paper, we discuss several methods of structure refinement that promise to increase the accuracy of macromolecular structures determined by NMR. These methods include the use of a conformational database potential and direct refinement against three-bond coupling constants, secondary 13C shifts, 1H shifts, T1/T2 ratios, and residual dipolar couplings. The latter two measurements provide long range restraints that are not accessible by other solution NMR parameters.

Tremaine : or The man of refinement /

Bound in full brown paper covered boards with title in black on white paper labels mounted on spine.

Tremaine ; or, The man of refinement /

Mode of access: Internet.

Tremaine, or, The man of refinement. In three volumes. ...

Shoemaker 23209.

Grain refinement efficiency and mechanism of aluminium carbide in Mg-Al alloys

Detailed microscopic examination using optical and electron microscopes suggests that Al4C3, often observed in the central regions of magnesium grains on polished sections, is a potent substrate for primary Mg. Calculations of the crystallographic relationships between magnesium and Al4C3 further support the experimental observations. (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystallographic study of grain refinement in aluminum alloys using the edge-to-edge matching model

The edge-to-edge matching model for describing the interfacial crystallographic characteristics between two phases that are related by reproducible orientation relationships has been applied to the typical grain refiners in aluminum alloys. Excellent atomic matching between Al3Ti nucleating substrates, known to be effective nucleation sites for primary Al, and the Al matrix in both close packed directions and close packed planes containing these directions have been identified. The crystallographic features of the grain refiner and the Al matrix are very consistent with the edge-to-edge matching model. For three other typical grain refiners for Al alloys, TiC (when a = 0.4328 nm), TiB2 and AIB(2), the matching only occurs between the close packed directions in both phases and between the second close packed plane of the Al matrix and the second close packed plane of the refiners. According to the model, it is predicted that Al3Ti is a more powerful nucleating substrate for Al alloy than TiC, TiB2 and AlB2. This agrees with the previous experimental results. The present work shows that the edge-to-edge matching model has the potential to be a powerful tool in discovering new and more powerful grain refiners for Al alloys. (C) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

The effect of grain refinement and cooling rate on the hot tearing of wrought aluminium alloys

Using modifications to the Rappaz-Drezet-Gremaud hot tearing model, and using empirical equations developed for grain size and dendrite arm spacing (DAS) on the addition of grain refiner for a range of cooling rates, the effect of grain refinement and cooling rate on hot tearing susceptibility has been analysed. It was found that grain refinement decreased the grain size and made the grain morphology more globular. Therefore refining the grain size of an equiaxed dendritic grain decreased the hot tearing susceptibility. However, when the alloy was grain refined such that globular grain morphologies where obtained, further grain refinement increased the hot tearing susceptibility. Increasing the cooling decreased the grain size and made the grain morphology more dendritic and therefore increased the likelihood of hot tearing. The effect was particularly strong for equiaxed dendritic grain morphologies; hence grain refinement is increasingly important at high cooling rates to obtain more globular grain morphologies to reduce the hot tearing susceptibility.