Electronic structure and properties of AlN

The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate (u) have been calculated. All structural parameters are in excellent agreement with the experimental data. The electronic structure and bonding in AlN are analyzed by means of density-of-states projections and electron-density maps. The calculated values of the bulk modulus, its pressure derivative, the optical-phonon frequencies at the center of the Brillouin zone, and the full set of elastic constants are in good agreement with the experimental data.

Long-range ferromagnetic dipolar ordering of high-spin molecular clusters

We report the first example of a transition to long-range magnetic order in a purely dipolarly interacting molecular magnet. For the magnetic cluster compound Mn6O4Br4(Et2dbm)6, the anisotropy experienced by the total spin S=12 of each cluster is so small that spin-lattice relaxation remains fast down to the lowest temperatures, thus enabling dipolar order to occur within experimental times at Tc=0.16 K. In high magnetic fields, the relaxation rate becomes drastically reduced and the interplay between nuclear- and electron-spin lattice relaxation is revealed.

Crystallization and properties of poly(ethylene terephtalate) copolymers containing 5-tert-butyl isophtalic units

The influence of incorporating 5-tert-butyl isophthalic units (tBI) in the polymer chain of poly(ethylene terephthalate) (PET) on the crystallization behavior, crystal structure, and tensile and gas transport properties of this polyester was evaluated. Random poly(ethyleneterephthalate-co-5-tert-butyl isophthalate) copolyesters (PETtBI) containing between 5 and 40 mol% of tBI units were examined. Isothermal crystallization studies were performed on amorphous glassy films at 120 8C and on molten samples at 200 8C by means of differential scanning calorimetry. Furthermore, the non-isothermal crystallization behavior of the copolyesters was investigated. It was observed that both crystallinity and crystallization rate of the PETtBI copolyesters tend to decrease largely with the comonomeric content, except for the copolymer containing 5 mol% of tBI units, which crystallized faster than PET. Fiber X-ray diffraction patterns of the semicrystalline PETtBI copolyesters proved that they adopt the same triclinic crystal structure as PET with the comonomeric units being excluded from the crystalline phase. Although PETtBI copolyesters became brittle for higher contents in tBI, the tensile modulus and strength of PET were barely affected by copolymerization. The ncorporation of tBI units slightly increased the permeability of PET, but copolymers containing up to 20 mol% of the comonomeric units were still able to present barrier properties.

Designing and testing of a sensor based on a magnetoresistive manganese perovskite thick film

In this paper we report on the growth of thick films of magnetoresistive La2/3Sr1/3MnO3 by using spray and screen printing techniques on various substrates (Al2O3 and ZrO2). The growth conditions are explored in order to optimize the microstructure of the films. The films display a room-temperature magnetoresistance of 0.0012%/Oe in the 1 kOe field region. A magnetic sensor is described and tested.

The impact of theoretical chemistry in Biology

Els avenços en les bases dels mètodes teòrics i l'espectacular desenvolupament de la potència de càlcul han fet possible progressar enormement en el somni dels fundadors de la química, és a dir, ser capaços d'estudiar amb mètodes computacionals el conjunt de processos químics. Actualment, la química teòrica està completant el darrer avenç: intentar esdevenir l'eina més recent per a comprendre la naturalesa química dels éssers vius. Aquesta revisió pretén mostrar com els mètodes de la química teòrica, originalment desenvolupats per a examinar molècules petites en fase gas, han evolucionat per a assolir la complexa descripció de sistemes biològics.

Magnetism of isolated Mn12 single-molecule magnets detected by magnetic circular dichroism: Observation of spin tunneling with a magneto-optical technique

We report magnetic and magneto-optical measurements of two Mn12 single-molecule magnet derivatives isolated in organic glasses. Field-dependent magnetic circular dichroism (MCD) intensity curves (hysteresis cycles) are found to be essentially identical to superconducting quantum interference device magnetization results and provide experimental evidence for the potential of the optical technique for magnetic characterization. Optical observation of magnetic tunneling has been achieved by studying the decay of the MCD signal at weak applied magnetic field

Un gegant del cel en perill d'extinció : socialització i divulgació de la reintroducció del voltor negre a Catalunya

La interacció de l’home amb les diferents espècies amb les quals cohabita ha creat casos com el del Voltor Negre (Aegypius monachus), l’au necròfaga més gran d’Europa, que actualment es troba en perill d’extinció. La utilització del territori per a ús antropogènic (ramaderia, xarxes elèctriques, zones urbanes,...) ha fet disminuir la població d’aquesta espècie. Així com la incursió, de manera indirecta, en aquestes poblacions degut a l’acció de l’home podem destacar-ne’n dos, el més rellevant és la intoxicació per verí, degut a l’ús il·legal d’aquestes substàncies per al control de depredadors fa que els tòxics vagin pujant per la piràmide tròfica. La segona causa rellevant és la disminució d’aliment degut a la mixomatosis i a la normativa existent d’obligatorietat de retirada dels animals morts a muntanya per sota dels 1400m. Al fer l’anàlisi de problemàtiques, s’observa que la gran majoria són antròpiques, degudes a la desinformació i al desconeixement, per tant; per a realitzar un bon pla de reintroducció és necessari fer un treball previ de socialització de les poblacions de la zona per a que el projecte sigui eficient. El projecte consisteix en fer una conscienciació social als diferents grups implicats (turisme, escoles i població; ramaders i caçadors), mitjançant documents gràfics, material educatiu, material de suport i materials i mètodes de divulgació. Per a que la vall d’Alinyà i Boumort passin a ser destacades per la presencia establerta de les quatre aus necròfagues més rellevants d’Europa; l’Aufrany, el Trencalòs, el voltor comú i el nostre protagonista: el Voltor Negre.

Role of structural saturation and geometry in the luminescence of silicon-based nanostructured materials

The structural saturation and stability, the energy gap, and the density of states of a series of small, silicon-based clusters have been studied by means of the PM3 and some ab initio (HF/6-31G* and 6-311++G**, CIS/6-31G* and MP2/6-31G*) calculations. It is shown that in order to maintain a stable nanometric and tetrahedral silicon crystallite and remove the gap states, the saturation atom or species such as H, F, Cl, OH, O, or N is necessary, and that both the cluster size and the surface species affect the energetic distribution of the density of states. This research suggests that the visible luminescence in the silicon-based nanostructured material essentially arises from the nanometric and crystalline silicon domains but is affected and protected by the surface species, and we have thus linked most of the proposed mechanisms of luminescence for the porous silicon, e.g., the quantum confinement effect due to the cluster size and the effect of Si-based surface complexes.

Asymmetric giant magnetoresistance in Co10Cu90 magnetic granular alloys

We have observed a type of giant magnetoresistance (GMR) in magnetic granular Co10Cu90 alloys. The asymmetric GMR depends strongly on the size of magnetic Co particles, which exhibit superparamagnetic behavior at given measured temperature. The asymmetric GMR points to a metastable state that develops when the sample is field-cooled, which is lost after recycling. We propose that high-field cooling produces more effective parallel alignment of small unblocked Co particle moments and interfacial magnetizations, which contributes to the further decrease of the resistance in comparison with the samples zero-field-cooled, and then applied to the same field.

Exploring the effect of aminoglycoside guanidinylation on ligands for Tau exon 10 splicing regulatory element RNA

We describe the effect of guanidinylation of the aminoglycoside moiety on acridine-neamine-containing ligands for the stem-loop structure located at the exon 10-5′-intron junction of Tau pre-mRNA, an important regulatory element of tau gene alternative splicing. On the basis of dynamic combinatorial chemistry experiments, ligands that combine guanidinoneamine and two different acridines were synthesized and their RNA-binding properties were compared with those of their amino precursors. Fluorescence titration experiments and UV-monitored melting curves revealed that guanidinylation has a positive effect both on the binding affinity and specificity of the ligands for the stemloop RNA, as well as on the stabilization of all RNA sequences evaluated, particularly some mutated sequences associated with the development of FTDP-17 tauopathy. However, this correlation between binding affinity and stabilization due to guanidinylation was only found in ligands containing a longer spacer between the acridine and guanidinoneamine moieties, since a shorter spacer produced the opposite effect (e.g. lower binding affinity and lower stabilization). Furthermore, spectroscopic studies suggest that ligand binding does not significantly change the overall RNA structure upon binding (circular dichroism) and that the acridine moiety might intercalate near the bulged region of the stem->loop structure (UV-Vis and NMR spectroscopy).

Learning form Nature to improve the heat generation of iron-oxide nanoparticles for magnetic hyperthermia applications.

The performance of magnetic nanoparticles is intimately entwined with their structure, mean size and magnetic anisotropy. Besides, ensembles offer a unique way of engineering the magnetic response by modifying the strength of the dipolar interactions between particles. Here we report on an experimental and theoretical analysis of magnetic hyperthermia, a rapidly developing technique in medical research and oncology. Experimentally, we demonstrate that single-domain cubic iron oxide particles resembling bacterial magnetosomes have superior magnetic heating efficiency compared to spherical particles of similar sizes. Monte Carlo simulations at the atomic level corroborate the larger anisotropy of the cubic particles in comparison with the spherical ones, thus evidencing the beneficial role of surface anisotropy in the improved heating power. Moreover we establish a quantitative link between the particle assembling, the interactions and the heating properties. This knowledge opens new perspectives for improved hyperthermia, an alternative to conventional cancer therapies.

Cálculo y diseño de una instalación doméstica considerando la certificación energética en edificaciones

En este Proyecto Final de Carrera se estudiará el rendimiento energético de un edificio de viviendas situado en Tarragona, y se propondrán intervenciones para mejorar este comportamiento. Se realizarán los cálculos y dimensionamiento de las instalaciones que afectan al resultado obtenido por esta certificación energética (electricidad, climatización, aislamiento y salubridad), así como la propia evaluación energética, con el programa informático CYPE ingenieros , versión 2012.i. Con el programa informático CYPE Instalaciones de edificio, definiremos el edificio de viviendas en 3D a partir de los planos del proyecto básico, así como los cierres y dimensionamiento de las instalaciones, y obtendremos la demanda energética del edificio de viviendas.Después analizaremos el mercado para ver qué posibles intervenciones podemos realizar en el edificio de viviendas para reducir la demanda energética y mejorar su calificación. Se ha querido enfocar el proyecto desde un punto de vista tecnológico para sugerir las posibles alternativas de instalación, por lo que las propuestas implementadas se basan en equipos consumidores de una menor cantidad de energía sin verse mermadas por ello las prestaciones de confort en las mismas. Así pues, las mejoras intervenidas para mejorar la certificación energética del presente edificio se basan en la aplicación de soluciones de energía solar térmica para ACS y calefacción, adoptar un sistema de suelo radiante y refrescante para la climatización, y el cambio de alumbrado tradicional por tecnología LED. Una vez aplicadas las intervenciones escogidas comprobaremos cómo hemos reducido la demanda energética y cómo ha mejorado la calificación energética del edificio. La conclusión que se puede extraer en la realización de este Proyecto Final de Carrera es que es importante la sensibilización respecto al ahorro energético, puesto que los edificios actuales no son muy eficientes, pero, tal y cómo se comprobará en este proyecto, con una inversión razonable se pueden conseguir unos resultados muy satisfactorios y que a la larga, ésta estará compensada.