A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics

A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the second-shell behavior. The [UO2(H2O)5 ] 2+ presents a first hydration shell U–O average distance of 2.46 Å and a second hydration shell peak at 4.61 Å corresponding to 22 molecules using a coordination number definition based on a multisite solute cavity. The second shell solvent molecules have longer mean residence times than those corresponding to the divalent monatomic cations. The axial regions are relatively de-populated, lacking direct hydrogen bonding to apical oxygens. Angle-solved radial distribution functions as well as the spatial distribution functions show a strong anisotropy in the ion hydration. The [UO2(H2O)5 ] 2+ solvent structure may be regarded as a combination of a conventional second hydration shell in the equatorial and bridge regions, and a clathrate-like low density region in the axial region. Translational diffusion coefficient, hydration enthalpy, power spectra of the main vibrational modes, and the EXAFS spectrum simulated from molecular dynamics trajectories agree fairly well with the experiment.Junta de Andalucía de España, Proyecto de Excelencia-P11-FQM 760

A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields

A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+. Except for the non-electrostatic contribution of the HI-bulk water interaction, the interaction potentials are individually parameterized. Translational diffusion coefficients, hydration enthalpies, and vibrational normal mode frequencies were calculated from the MD simulations. Physico-chemical properties satisfactorily agree with experiments validating the robustness of the force field strategy. The solvation dynamics and structure for all hexavalent actinoids are extremely similar and resemble our previous analysis of the uranyl cation. This supports the idea of using the uranyl cation as a reference for the study of other minor actinyls. The comparison between the NpO2+ 2 and NpO+ 2 hydration only provides significant differences in first and second shell distances and second-shell mean residence times. We propose a single general view of the [AnO2] 2+/+ hydration structure: aqueous actinyls are amphiphilic anisotropic solutes which are equatorially conventional spherically symmetric cations capped at the poles by clathrate-like water structures.Junta de Andalucía de España, Plan Andaluz de Investigación-FQM-28

Procesamiento de imágenes médicas en odontología como ayuda al diagnóstico

En el campo de la odontología es necesario e importante tener una herramienta que permita realizar distintos tipos de cálculos sobre una imagen dada, en este caso, sobre una radiografía mandibular. Con este fin, hemos aplicado los conocimientos adquiridos en procesamiento de imágenes y programación para crear una aplicación que permita obtener resultados para los objetivos requeridos. Uno de tales objetivos que a su vez constituye el fundamental de la aplicación es obtener el Índice Cortical Mandibular (ICM), se trata de una medida importante ya que permite detectar signos de osteoporosis a nivel maxilar y mandibular. Otro objetivo es el estudio sobre el análisis de las texturas óseas sobre radiografías panorámicas de la mandíbula. Esto permite al especialista poder detectar diferentes irregularidades bucales como puede ser una infección en las encías, aislar y realzar la zona afectada o detectar enfermedades en la mandíbula como la osteoporosis. Todo ello como consecuencia del estudio de las diferentes texturas presentes en la imagen bajo análisis. En este proyecto se han utilizado las técnicas propias de lo que se conoce como percepción computacional desde la perspectiva del procesado de imágenes. Aunque el objetivo principal es una automatización del proceso del cálculo del ICM y la descripción de texturas, en determinados pasos de la ejecución de la aplicación se deja al usuario libertad para escoger los parámetros requeridos por determinadas rutinas implementadas en la aplicación, esto es debido a la dificultad intrínseca de automatizar la localización de determinadas regiones necesarias para calcular el ICM. Para unir e integrar todas las funcionalidades y conceptos se hace uso de la herramienta Matlab (2017), que a través de la ventana gráfica permite un uso más intuitivo y sencillo de la aplicación

Estudio de fabricación RE–2250

El objeto de este proyecto es la realización de un estudio para la fabricación en grandes series de la referencia interna RE – 2250. El proyecto se compondrá de un estudio de fabricación en el que sus fases estarán definidas en: -Realización de los documentos necesarios para la correcta fabricación del mismo. -Fabricación de los elementos necesarios. -Fabricación de las series pactadas con el cliente. -Verificación de las series fabricadas. -Entrega al cliente del producto acabado. Quedan fuera del alcance del proyecto por tanto los estudios por elementos finitos de esfuerzos a los que estará sometidaza pieza cuando se encuentre en su vida útil. Estos estudios ya han sido realizados previamente por nuestro cliente cuando se diseñó la pieza

Detection of barriers to mobility in the smart city using Twitter

We present a system that analyzes data extracted from the microbloging site Twitter to detect the occurrence of events and obstacles that can affect pedestrian mobility, with a special focus on people with impaired mobility. First, the system extracts tweets that match certain prede ned terms. Then, it obtains location information from them by using the location provided by Twitter when available, as well as searching the text of the tweet for locations. Finally, it applies natural language processing techniques to con rm that an actual event that affects mobility is reported and extract its properties (which urban element is affected and how). We also present some empirical results that validate the feasibility of our approach.This work was supported in part by the Analytics Using Sensor Data for FLATCity Project (Ministerio de Ciencia, innovación y Universidades/ERDF, EU) funded by the Spanish Agencia Estatal de Investigación (AEI), under Grant TIN2016-77158-C4-1-R, and in part by the European Regional Development Fund (ERDF)

Minor Soil Elements in Contrasting Profiles in an Area Frequently Affected by Fire, NE Iberian Peninsula

Forest fires are a major concern in Mediterranean areas, where factors such as slope and aspect determine the degree of water and nutrient retention and their availability in soil. In this work, we analysed the effects of slope and aspect on minor soil elements. The study area was located in Ódena (NE Iberian Peninsula) in a typical Mediterranean forest. Four geomorphologically representative and contrasting soil profiles were sampled from different slopes and aspects. Eleven samples were taken from each profile at different depths. The amount of extractable aluminium (Al), iron (Fe), manganese (Mn), zinc (Zn), boron (B), and lead (Pb) and the calcium (Ca):Al ratio in all horizons of each profile were determined. The results showed that Al, Fe, and Pb and the Ca:Al ratio were mainly affected by slope, whereas Mn, Zn, and B were especially conditioned by aspect. This type of study aims to determine which areas have to be managed in order to avoid not only soil contamination by heavy metals but also a shortage of certain essential nutrients for plant regeneration and, thus, improved soil quality

Influence of topography on sediment dynamics and soil chemical properties in a Mediterranean forest historically affected by wildfires: NE Iberian Peninsula

Wildfires are a major concern in Mediterranean areas and play an important role in the pedogenic process, as they usually increase soil credibility due to the destruction of vegetation cover and soil structure. On top of these factors, slope and aspect also determine the degree of retention and availability of water and nutrients in soils after fire, which in turn influence the recovery of vegetation and its protective effect against erosion. This work aims to describe the effects of slope and aspect on soil development in an area historically affected by wildfires. The study area is located in Ódena (NE Iberian Peninsula) in a Mediterranean forest. Four representative soil profiles were sampled from a south-facing steep slope, north-facing steep slope, south-facing gentle slope and north-facing gentle slope. In each profile 11 samples were sampled. The amount of soil organic matter (SOM), inorganic C (IC) and total N (TN) as well as cation availability, pH, and electrical conductivity (EC) were determined for all the horizons of each profile. Results showed that IC, TN, C/N ratio, pH, EC and K were mainly affected by aspect, whereas organic matter, C/N ratio, pH, EC, Ca and Mg were especially influenced by slope. Slope determined the amount and availability of SOM and nutrients, which highlights the need to prioritise the management of areas susceptible to erosion in order to ensure soil and ecosystem functionality

Minor Soil Elements in Contrasting Profiles in an Area Frequently Affected by Fire, NE Iberian Peninsula

Forest fires are a major concern in Mediterranean areas, where factors such as slope and aspect determine the degree of water and nutrient retention and their availability in soil. In this work, we analysed the effects of slope and aspect on minor soil elements. The study area was located in Ódena (NE Iberian Peninsula) in a typical Mediterranean forest. Four geomorphologically representative and contrasting soil profiles were sampled from different slopes and aspects. Eleven samples were taken from each profile at different depths. The amount of extractable aluminium (Al), iron (Fe), manganese (Mn), zinc (Zn), boron (B), and lead (Pb) and the calcium (Ca):Al ratio in all horizons of each profile were determined. The results showed that Al, Fe, and Pb and the Ca:Al ratio were mainly affected by slope, whereas Mn, Zn, and B were especially conditioned by aspect. This type of study aims to determine which areas have to be managed in order to avoid not only soil contamination by heavy metals but also a shortage of certain essential nutrients for plant regeneration and, thus, improved soil quality

Self-Assembled Peptide–Inorganic Nanoparticle Superstructures: From Component Design to Applications

[Abstract] Peptides have become excellent platforms for the design of peptide–nanoparticle hybrid superstructures, owing to their self-assembly and binding/recognition capabilities. Morover, peptide sequences can be encoded and modified to finely tune the structure of the hybrid systems and pursue functionalities that hold promise in an array of high-end applications. This feature article summarizes the different methodologies that have been developed to obtain self-assembled peptide–inorganic nanoparticle hybrid architectures, and discusses how the proper encoding of the peptide sequences can be used for tailoring the architecture and/or functionality of the final systems. We also describe the applications of these hybrid superstructures in different fields, with a brief look at future possibilities towards the development of new functional hybrid materials.We are thankful for the funding received from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 851179), the Ministerio de Economía y Competitividad and Fondo Europeo de Desarrollo Regional (FEDER) (CTQ2016-75629-P), the Agencia Estatal de Investigación and FEDER (CTQ2017-89166-R) and the Consellería de Educación, Universidade e Formación Profesional, Xunta de Galicia (ED431C 2018/39). E. P. thanks the UDC-Inditex InTalent Programme for her research contract and funding and the Xunta de Galicia for the Oportunius ProgrammeXunta de Galicia; ED431C 2018/3