Properties of nitrogen doped silicon films deposited by low-pressure chemical vapor deposition from silane and ammonia

Nitrogen doped silicon (NIDOS) films have been deposited by low-pressure chemical vapor deposition from silane SiH4 and ammonia NH3 at high temperature (750°C) and the influences of the NH3/SiH4 gas ratio on the films deposition rate, refractive index, stoichiometry, microstructure, electrical conductivity, and thermomechanical stress are studied. The chemical species derived from silylene SiH2 into the gaseous phase are shown to be responsible for the deposition of NIDOS and/or (silicon rich) silicon nitride. The competition between these two deposition phenomena leads finally to very high deposition rates (100 nm/min) for low NH3/SiH4 gas ratio (R¿0.1). Moreover, complex variations of NIDOS film properties are evidenced and related to the dual behavior of the nitrogen atom into silicon, either n-type substitutional impurity or insulative intersticial impurity, according to the Si¿N atomic bound. Finally, the use of NIDOS deposition for the realization of microelectromechanical systems is investigated.

In situ fast ellipsometric analysis of repetitive surface phenomena

We present an ellipsometric technique and ellipsometric analysis of repetitive phenomena, based on the experimental arrangement of conventional phase modulated ellipsometers (PME) c onceived to study fast surface phenomena in repetitive processes such as periodic and triggered experiments. Phase modulated ellipsometry is a highly sensitive surface characterization technique that is widely used in the real-time study of several processes such as thin film deposition and etching. However, fast transient phenomena cannot be analyzed with this technique because precision requirements limit the data acquisition rate to about 25 Hz. The presented new ellipsometric method allows the study of fast transient phenomena in repetitive processes with a time resolution that is mainly limited by the data acquisition system. As an example, we apply this new method to the study of surface changes during plasma enhanced chemical vapor deposition of amorphous silicon in a modulated radio frequency discharge of SiH4. This study has revealed the evolution of the optical parameters of the film on the millisecond scale during the plasma on and off periods. The presented ellipsometric method extends the capabilities of PME arrangements and permits the analysis of fast surface phenomena that conventional PME cannot achieve.

The Kuramoto model: A simple paradigm for synchronization phenomena

Synchronization phenomena in large populations of interacting elements are the subject of intense research efforts in physical, biological, chemical, and social systems. A successful approach to the problem of synchronization consists of modeling each member of the population as a phase oscillator. In this review, synchronization is analyzed in one of the most representative models of coupled phase oscillators, the Kuramoto model. A rigorous mathematical treatment, specific numerical methods, and many variations and extensions of the original model that have appeared in the last few years are presented. Relevant applications of the model in different contexts are also included.

Numerical simulation of combined heat transfer phenomena (conduction, convection, and radiation). Application to he optimisation of thermal systems

Thermal systems interchanging heat and mass by conduction, convection, radiation (solar and thermal ) occur in many engineering applications like energy storage by solar collectors, window glazing in buildings, refrigeration of plastic moulds, air handling units etc. Often these thermal systems are composed of various elements for example a building with wall, windows, rooms, etc. It would be of particular interest to have a modular thermal system which is formed by connecting different modules for the elements, flexibility to use and change models for individual elements, add or remove elements without changing the entire code. A numerical approach to handle the heat transfer and fluid flow in such systems helps in saving the full scale experiment time, cost and also aids optimisation of parameters of the system. In subsequent sections are presented a short summary of the work done until now on the orientation of the thesis in the field of numerical methods for heat transfer and fluid flow applications, the work in process and the future work.

Participle Preposing and Other Related Phenomena in Old Spanish and Old Catalan

El participi i altres fenòmens relacionats en el Castellà i el Català antic

Avenços en l'estudi de la litiasi renal: mètodes de chemical imaging i intel·ligencia artificial (ANN) per la caracterització de càlculs renals

La litiasi urinària és un trastorn que implica la formació de precipitats en qualsevol part del tracte urinari. Aquest és un desordre comú que afecta aproximadament a una desena part de la població de la Unió Europea al llarg de la seva vida. A més, durant els cinc anys posteriors a un episodi litiàsic el percentatge de recurrència dels pacients és del 45 al 75%. Aquest trastorn urinari està influït per una gran quantitat de variables, d’origen fisiològic, psicològic i ambiental. Els episodis litiàsics, es poden solucionar espontàniament, amb l’expulsió del càlcul renal, o bé a través de diverses intervencions mèdiques. Els tractaments mèdics derivats de la litiasi urinària; és a dir, la fragmentació del càlcul, intervencions quirúrgiques i tractaments posteriors generen unes grans despeses als sistemes mèdics. Pels motius exposats, la identificació del desordre que ha originat l’episodi litiàsic és de radical importància, per tal de minimitzar el risc de reincidència. Els mètodes més usuals per determinar les causes que desencadenen la formació del càlcul renal són les anàlisis d’orina i l’estudi del càlcul generat. La correcta descripció de la composició i, especialment, l’estructura del càlcul renal pot aportar informació clau sobre les possibles causes de la seva formació, tant de l’inici de nucleació del càlcul com de les successives etapes de creixement cristal·lí. Tenint en compte aquest darrer aspecte, el present estudi s’ha dirigit a la caracterització de càlculs urinaris mitjançant l’aplicació de metodologies d’imatge química (Hyperspectral Imaging), el que va contribuir a determinar les principals característiques espectrals de cada compost majoritari als càlculs renals. D’altra banda, la utilització de mostres de composició coneguda ha possibilitat la creació d’un model amb Xarxes Neuronals Artificials, que permet la classificació de noves mostres de composició desconeguda, de manera més ràpida que el procediment actual. Aquest treball constitueix una nova contribució a la comprensió de l’estructura de les pedres de ronyó, així com les condicions de la seva formació. Els resultats obtinguts destaquen les possibilitats que presenten les tècniques emprades al camp de la litiasi renal, que permeten complementar els coneixements existents enfocats a millorar la qualitat de vida dels pacients.

The chemical variability at the surface of Mars: implications for exogenic processes

The chemical composition of sediments and rocks, as well as their distribution at theMartian surface, represent a long term archive of processes, which have formed theplanetary surface. A survey of chemical compositions by means of Compositional DataAnalysis represents a valuable tool to extract direct evidence for weathering processesand allows to quantify weathering and sedimentation rates. clr-biplot techniques areapplied for visualization of chemical relationships across the surface (“chemical maps”).The variability among individual suites of data is further analyzed by means of clr-PCA,in order to extract chemical alteration vectors between fresh rocks and their crusts andfor an assessment of different source reservoirs accessible to soil formation. Bothtechniques are applied to elucidate the influence of remote weathering by combinedanalysis of several soil forming branches. Vector analysis in the Simplex provides theopportunity to study atmosphere surface interactions, including the role andcomposition of volcanic gases

Study of chemical modification of alkaline lignin by the glyoxalation reaction

In this study, glyoxalated alkaline lignins with a non-volatile and non-toxic aldehyde, which can be obtained from several natural resources, namely glyoxal, were prepared and characterized for its use in wood adhesives. The preparation method consisted of the reaction of lignin with glyoxal under an alkaline medium. The influence of reaction conditions such as the molar ratio of sodium hydroxide-to-lignin and reaction time were studied relative to the properties of the prepared adducts. The analytical techniques used were FTIR and 1H-NMR spectroscopies, gel permeation chromatography (GPC), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA). Results from both the FTIR and 1H-NMR spectroscopies showed that the amount of introduced aliphatic hydroxyl groups onto the lignin molecule increased with increasing reaction time and reached a maximum value at 10 h, and after they began to decrease. The molecular weights remained unchanged until 10 h of reaction time, and then started to increase, possibly due to the repolymerization reactions. DSC analysis showed that the glass transition temperature (Tg) decreased with the introduction of glyoxal onto the lignin molecule due to the increase in free volume of the lignin molecules. TGA analysis showed that the thermal stability of glyoxalated lignin is not influenced and remained suitable for wood adhesives. Compared to the original lignin, the improved lignin is reactive and a suitable raw material for adhesive formula

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Temporal variability and trends of the downward solar radiation over Europe during the 20th century, with regional focus in the dimming/brightening phenomena on the Iberian Peninsula

Proyecto de investigación elaborado a partir de una estancia en el Institute for Atmospheric and Climate Science, a Alemanya, entre 2010 y 2012. La radiación solar que alcanza la superficie terrestre es un factor clave entre los procesos que controlan el clima de la Tierra, dado el papel que desempeñan en el balance energético y el ciclo hidrológico. Establecer su contribución al cambio climático reciente supone una gran dificultad debido a la complejidad de los procesos implicados, la gran cantidad de información requerida, y la incertidumbre de las bases de datos disponibles en la actualidad. Así, el objetivo principal del proyecto ha consistido en generar una base de datos de insolación incluyendo las series más largas (desde finales del siglo XIX) disponibles en toda Europa. Esta base de datos complementa para nuestro continente el Global Energy Balance Archive (GEBA) que mantiene y gestiona el grupo que ha acogido al receptor de la ayuda postdoctoral, y permite extender espacial (especialmente en países del sur de Europa) y temporalmente las series climáticas disponibles de mediciones de irradiancia solar. Como la insolación es un proxy de la irradiancia solar, el proyecto actual también ha tratado de calibrar de forma exhaustiva ambas variables, a fin de generar una nueva base de datos reconstruida de esta segunda variable que esté disponible desde finales del siglo XIX en Europa. Un segundo objetivo del proyecto ha consistido en continuar trabajando a escala de mayor detalle sobre la Península Ibérica, con el fin de proporcionar una mejor comprensión del fenómeno del “global dimming/brightening” y su impacto en el ciclo hidrológico y balance energético. Finalmente, un tercer objetivo del presente proyecto postdoctoral ha consistido en continuar estudiando los posibles ciclos semanales a gran escala de diferentes variables climáticas, línea de investigación de interés para la detección de posibles efectos de los aerosoles antrópicos en el clima a escalas temporales breves, y consecuentemente estrechamente vinculado al fenómeno del “global dimming/brightening”.

Exploring unfrequent events with accelerated molecular dynamics simulations: from photochemistry to drug design

La meva incorporació al grup de recerca del Prof. McCammon (University of California San Diego) en qualitat d’investigador post doctoral amb una beca Beatriu de Pinós, va tenir lloc el passat 1 de desembre de 2010; on vaig dur a terme les meves tasques de recerca fins al darrer 1 d’abril de 2012. El Prof. McCammon és un referent mundial en l’aplicació de simulacions de dinàmica molecular (MD) en sistemes biològics d’interès humà. La contribució més important del Prof. McCammon en la simulació de sistemes biològics és el desenvolupament del mètode de dinàmiques moleculars accelerades (AMD). Les simulacions MD convencionals, les quals estan limitades a l’escala de temps del nanosegon (~10-9s), no son adients per l’estudi de sistemes biològics rellevants a escales de temps mes llargues (μs, ms...). AMD permet explorar fenòmens moleculars poc freqüents però que son clau per l’enteniment de molts sistemes biològics; fenòmens que no podrien ser observats d’un altre manera. Durant la meva estada a la “University of California San Diego”, vaig treballar en diferent aplicacions de les simulacions AMD, incloent fotoquímica i disseny de fàrmacs per ordinador. Concretament, primer vaig desenvolupar amb èxit una combinació dels mètodes AMD i simulacions Car-Parrinello per millorar l’exploració de camins de desactivació (interseccions còniques) en reaccions químiques fotoactivades. En segon lloc, vaig aplicar tècniques estadístiques (Replica Exchange) amb AMD en la descripció d’interaccions proteïna-lligand. Finalment, vaig dur a terme un estudi de disseny de fàrmacs per ordinador en la proteïna-G Rho (involucrada en el desenvolupament de càncer humà) combinant anàlisis estructurals i simulacions AMD. Els projectes en els quals he participat han estat publicats (o estan encara en procés de revisió) en diferents revistes científiques, i han estat presentats en diferents congressos internacionals. La memòria inclosa a continuació conté més detalls de cada projecte esmentat.

Study of the variability in chemical composition of bark layers of Quercus Suber L. from different production areas

Cork is the bark of the cork oak tree (Quercus suber L), a renewable and biodegradable raw bioresource concentrated mainly in the Mediterranean region. Development of its potential uses as a biosorbent will require the investigation of its chemical composition; such information can be of help to understand its interactions with organic pollutants. The present study investigates the summative chemical composition of three bark layers (back, cork, and belly) of five Spanish cork samples and one cork sample from Portugal. Suberin was the main component in all the samples (21.1 to 53.1%), followed by lignin (14.8 to 31%), holocellulose (2.3 to 33.6%), extractives (7.3 to 20.4%), and ash (0.4 to 3.3%). The Kruskal-Wallis test was used to determine whether the variations in chemical composition with respect to the production area and bark layers were significant. The results indicate that, with respect to the bark layer, significant differences were found only for suberin and holocellulose contents: they were higher in the belly and cork than in the back. Based on the results presented, cork is a material with a lot of potential because of its heterogeneity in chemical composition