Situação da geotermia superficial em Portugal : resultados inquérito Análise SWOT

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La energía bajo nuestros pies

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Effect of preparation conditions on the polymorphism and transport properties of lanthanum molybdates

In this work, La6MoO12-based compounds were investigated as part of a new family of materials very competitive as hydrogen separation membranes [1,2]. La5.4MoO11.1 was synthesized by the freeze-drying precursor method and the calcination conditions were optimized in order to obtain single phases. Several cooling rates were applied and different polymorphs were obtained: a simple cubic fluorite symmetry (Fm-3m) for the sample cooled by quenching, and two different rhombohedral (R-3) space groups for the samples cooled at 50 ºC•min-1 and 0.5 ºC•min-1 (see Figure below). For the quenched sample, the Rietveld refinement was satisfactory in a Fm-3m space group. For the other two compositions no structural model was available and were indexed in a R-3 space group, however some small reflections were not given any intensity by the model used. Transmission electron microscopy confirmed the presence of superstructures for those samples. All ceramic materials were obtained with relative densities close to 100% after sintering at 1500 ºC. Stability studies demonstrated that all three polymorphs were stable in oxidizing and reducing conditions at 800 ºC for 48 hours. The three samples present a significant proton contribution to the conductivity at temperatures lower than 800 ºC. These results were confirmed by thermogravimetric analysis. The highest conductivity values were observed for the samples prepared by quenching. The three polymorphs display a small p-type electronic contribution to the overall conductivity in oxidizing conditions and n-type electronic one in very reducing conditions, much more significant for the samples cooled by quenching and at 50 ºC•min-1.Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech

Environmental inefficiencies of short sea shipping vessels by optimization processes based on resistance prediction methods

[Abstract]: Fulfilment of the progressive environmental normative involves a singular challenge for Short Sea Shipping (SSS), since it must maintain its competitiveness versus other transport alternatives. For this reason, over the last decade SSS vessels have been the subject of numerous analyses, in terms of operative research, and optimizations, from the marine engineering standpoint. Despite widespread awareness about the impact of a vessel’s resistance on environmental performance, many of the previous analyses were based on resistance prediction methods with low accuracy levels. This fact necessarily involves deviations regarding the expected sustainability of vessels. This paper attempts to quantify (in monetary terms) the environmental consequences due to this low level of accuracy. To meet this aim, it analyzes the environmental performance of an SSS feeder vessel, which was obtained from an optimization process based on standard resistance prediction techniques, when its propulsion power requirements for sailing at optimized speed were assessed through the Reynolds Averaged Navier–Stokes method in Computational Fluid Dynamic simulations. The findings show that standard resistance prediction methods without consideration of hull shape must be avoided, not only in the optimization process, but also for operative research, especially in free sailing analysis

Functional and in silico Characterization of Neutralizing Interactions Between Antibodies and the Foot-and-Mouth Disease Virus Immunodominant Antigenic Site

Molecular knowledge of virus–antibody interactions is essential for the development of better vaccines and for a timely assessment of the spread and severity of epidemics. For foot-and-mouth disease virus (FMDV) research, in particular, computational methods for antigen–antibody (Ag–Ab) interaction, and cross-antigenicity characterization and prediction are critical to design engineered vaccines with robust, long-lasting, and wider response against different strains. We integrated existing structural modeling and prediction algorithms to study the surface properties of FMDV Ags and Abs and their interaction. First, we explored four modeling and two Ag–Ab docking methods and implemented a computational pipeline based on a reference Ag–Ab structure for FMDV of serotype C, to be used as a source protocol for the study of unknown interaction pairs of Ag–Ab. Next, we obtained the variable region sequence of two monoclonal IgM and IgG antibodies that recognize and neutralize antigenic site A (AgSA) epitopes from South America serotype A FMDV and developed two peptide ELISAs for their fine epitope mapping. Then, we applied the previous Ag–Ab molecular structure modeling and docking protocol further scored by functional peptide ELISA data. This work highlights a possible different behavior in the immune response of IgG and IgM Ab isotypes. The present method yielded reliable Ab models with differential paratopes and Ag interaction topologies in concordance with their isotype classes. Moreover, it demonstrates the applicability of computational prediction techniques to the interaction phenomena between the FMDV immunodominant AgSA and Abs, and points out their potential utility as a metric for virus-related, massive Ab repertoire analysis or as a starting point for recombinant vaccine design.Fil: Marrero Diaz de Villegas, Ruben. Instituto Nacional de Tecnología Agropecuaria; ArgentinaFil: Seki, Cristina. Ministerio de Producción y Trabajo. Secretaría de Gobierno de Agroindustria. Servicio Nacional de Sanidad y Calidad Agroalimentaria. Centro de Virología Animal. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Virología Animal; ArgentinaFil: Mattion, Nora Marta. Ministerio de Producción y Trabajo. Secretaría de Gobierno de Agroindustria. Servicio Nacional de Sanidad y Calidad Agroalimentaria. Centro de Virología Animal. - Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Centro de Virología Animal; ArgentinaFil: König, Guido Alberto. Instituto Nacional de Tecnología Agropecuaria; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentin

Novel Ligand-Based Approach to Screening of Large Databases for Paramphistomicide Lead Generation

In this report, non-stochastic and stochastic 2D atom-based linear indices were used to the discrimination of paramphistomicide compounds from inactive ones. Two linear classification-based QSAR models were obtained. These equations, performed considering both non-stochastic and stochastic TOMOCOMD-CARDD descriptors, classify correctly 88.57% of chemicals in database, for a good Mathew’s correlation coefficient of 0.77. A few anthelmintics compounds and other drugs from the Merck Index, Negwer handbook, and Goodman & Gilman were selected/identified by the models as possible paramphistomicide, one of them was found in the recent literature as possessing this activity. The results demonstrate the usefulness of TOMOCOMD-CARDD method for drug discovery of new lead paramphistomicide compounds.En este informe se emplearon índices lineales estocásticos y no estocásticos en 2D, basados en átomos, para discriminar los compuestos de acción paramfistomicida de los inactivos. Se obtuvieron dos modelos lineales QSAR basados en la clasificación. Estas ecuaciones, llevadas a cabo teniendo en cuenta descriptores TOMOCOMD-CARDD tanto estocásticos como no estocásticos, clasifican correctamente el 88,57% de los elementos químicos de la base de datos, arrojando un buen coeficiente de correlación de Mathews del 0,77. Los modelos seleccionaron/identificaron algunos compuestos antihelmínticos y otros fármacos del índice Merck, del manual Negwer y de Goodman & Gilman como posibles paramfistomicidas, y la literatura reciente incluye a uno de ellos como poseedor de esta actividad. Los resultados demuestran la utilidad del método TOMOCOMD-CARDD para el descubrimiento de fármacos y de nuevos compuestos líderes de acción paramfistomicida.Ciencias Experimentale