Density, structure and dynamics of water: the effect of Van der Waals interactions

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement with experiment only if artificially high temperatures are used in the simulations. The equilibrium density, at normal conditions, of DFT water has been recently shown by Schmidt et al. [J. Phys. chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van derWaals (vdW) interactions. In this contribution we present a DFTAIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401(2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.Comment: 11 pages, 9 figures, submitted. Revised versio

Paisaje de Cañas Lo Figueroa. La armonía entre el paisaje natural y el construido

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Analysis of the iron coatings formed during marcasite and arsenopyrite oxidation at neutral-alkaline conditions

In order to study the nature of the precipitates formed on arsenopyrite and marcasite after reacting with neutral to alkaline solutions, a combination of techniques including Scanning Electron Microscope-Energy Dispersive Spectroscopy (SEM-EDS), X-ray Photoelectron Spectroscopy (XPS) and synchrotron-based techniques such as micro-X-Ray diffraction (µXRD) and Micro-X-ray Absorption Near Edge Structure (µXANES) have been used. The results showed that the oxidation of marcasite and arsenopyrite under neutral to alkaline conditions leads to the formation of an Fe rich coating which seems to prevent the oxidation of these sulphides. SEM observations confirmed the presence newly-formed phases after the sulphides reaction under the studied conditions. XPS analysis showed that iron, sulphur and arsenic in the case of the arsenopyrite are in oxidized states in the sulphide surfaces. The microscale analysis of the S and Fe speciation performed by µXANES suggested that due to the sulphide oxidation an increase in the oxidation state of those elements took place together with an increase of the sulphate content in the surface layer (grain boundary). Micro-X-ray diffraction results indicated that goethite (a-FeOOH) is the only crystalline newly-formed phase when the reaction occurs at pH 12 whereas at lower pH the products formed on the sulphide surfaces seem to be poorly crystalline and they do not contribute to the diffraction effects in the XRD diagrams

A Chandra Study of the Rosette Star-Forming Complex. III. The NGC 2237 Cluster and the Region's Star Formation History

We present Chandra X-ray images of the NGC 2237 young star cluster on the periphery of the Rosette Nebula. We detect 168 X-ray sources, 80% of which have counterparts in USNO, 2MASS, and deep FLAMINGOS images. These constitute the first census of the cluster members with 0.2<~M<~2 Msun. Star locations in near-infrared color-magnitude diagrams indicate a cluster age around 2 Myr with a visual extinction of 1<Av<3 at 1.4 kpc, the distance of the Rosette Nebula's main cluster NGC 2244. We derive the K-band luminosity function and the X-ray luminosity function of the cluster, which indicate a population ~400-600 stars. The X-ray-selected sample shows a K-excess disk frequency of 13%. The young Class II counterparts are aligned in an arc ~3 pc long suggestive of a triggered formation process induced by the O stars in NGC 2244. The diskless Class III sources are more dispersed. Several X-ray emitting stars are located inside the molecular cloud and around gaseous pillars projecting from the cloud. These stars, together with a previously unreported optical outflow originating inside the cloud, indicate that star formation is continuing at a low level and the cluster is still growing. This X-ray view of young stars on the western side of the Rosette Nebula complements our earlier studies of the central cluster NGC 2244 and the embedded clusters on the eastern side of the Nebula. The large scale distribution of the clusters and molecular material is consistent with a scenario in which the rich central NGC 2244 cluster formed first, and its expanding HII region triggered the formation of the now-unobscured clusters RMC XA and NGC 2237. A large swept-up shell material around the HII region is now in a second phase of collect-and-collapse fragmentation, leading to the recent formation of subclusters. Other clusters deeper in the molecular cloud appear unaffected by the Nebula expansion.Comment: Accepted to ApJ. 49 pages, 16 figures, and 4 tables

Levofloxacin Treatment Failure In Haemophilus Influenzae Pneumonia

We describe the first case of failure of oral levofloxacin treatment of community-acquired pneumonia caused by Haemophilus influenzae. The strain showed cross-resistance to fluoroquinolones and carried four mutations in quinolone resistance-determining regions of DNA gyrase and topoisomerase IV genes

An Architecture to infer Business Rules from Event Condition Action Rules implemented in the Persistence Layer

The business rules that govern the behaviour of a business process can be hardcoded in different ways in a software application. The modernization or improvement of these applications to a process-oriented perspective implies typically the modification of the business rules. Frequently, legacy systems are not well-documented, and almost always, the documentation they have is not updated. As a consequence many times is necessary the analysis of source code and databases structures to be transformed into a business language more understandable by the business experts involved in the modernization process. Database triggers are one of the artefacts in which business rules are hardcoded. We focus on this kind of artefacts, having in mind to avoid the manual analysis of the triggers by a database expert, and bringing it closer to business experts. To get this aim we need to discover business rules that are hardcoded in triggers, and translate it into vocabularies that are commonly used by business experts. In this paper we propose an ADM-based architecture to discover business rules and rewrite then into a language that can be understood by the business experts.Ministerio de Ciencia y Tecnología TIN2009-13714Ministerio de Ciencia y Tecnología TIN2010-20057-C03-02Ministerio de Ciencia y Tecnología TIN2010-21744-C02-

Precipitable water vapor over oceans from the Maritime Aerosol Network: Evaluation of global models and satellite products under clear sky conditions

We present results from an evaluation of precipitable water vapor (W) over remote oceanic areas as derived from global reanalysis models and from satellites against observations from the Maritime Aerosol Network (MAN) for cloudless skies during the period of 2004–2017. They cover polar, mid latitude and tropical oceanic regions and represent a first effort to use MAN observations for such evaluation. The global reanalysis model products evaluated in this study are from the Modern- Era Retrospective analysis for Research and Applications Version 2 (MERRA-2), the European Centre for Medium-Range Weather Forecasts (ECMWF) Interim Reanalysis (ERA I), and the Climate Forecast System Reanalysis (CFSR) model. The satellite products evaluated are from the Moderate Resolution Imaging Spectroradiometer (MODIS), the Polarization and Directionality of the Earth's Reflectances (POLDER), the Global Ozone Monitoring Experiment (GOME-2), the Scanning Imaging Absorption Spectrometer for Atmospheric Chartography (SCIAMACHY), and the Atmospheric Infra-red Sounder (AIRS). Satellite retrievals of W are based on the attenuation of solar reflected light by water vapor absorption bands, except those from AIRS that rely on brightness temperature measurements. A very good agreement is observed between the model estimates and MAN, with mean differences of ~5% and standard deviations of ~15%. These results are within the uncertainties associated with the models and the measurements, indicating the skill of the reanalysis models to estimate W over oceans under clear sky conditions. Mean differences of W between the satellite and MAN products are ~11, 6.7, 12, −7, and 3% for MODIS, POLDER, GOME-2, SCIAMACHY and AIRS respectively, while their standard deviations are 31, 29, 28, 20 and 17%. These differences reveal the need to address inconsistencies among different satellite sensors and ground- based measurements to reduce the uncertainties associated with the retrievals.Marie Skłodowska-Curie Research Innovation and Staff Exchange (RISE) GRASP-ACE (grant agreement no. 778349

Growth and magnetic characterization of Co nanoparticles obtained by femtosecond pulsed laser deposition

We present a detailed study on the morphology and magnetic properties of Co nanostructures deposited onto oxidized Si substrates by femtosecond pulsed laser deposition. Generally, Co disks of nanometric dimensions are obtained just above the ablation threshold, with a size distribution characterized by an increasingly larger number of disks as their size diminishes, and with a maximum disk size that depends on the laser power density. In Au/Co/Au structures, in-plane magnetic anisotropy is observed in all cases, with no indication of superparamagnetism regardless of the amount of material or the laser power density. Magnetic force microscopy observations show coexistence of single-domain and vortex states for the magnetic domain structure of the disks. Superconducting quantum interference device magnetometry and x-ray magnetic circular dichroism measurements point to saturation magnetization values lower than the bulk, probably due to partial oxidation of the Co resulting from incomplete coverage by the Au capping layer.Work was supported in part by the U.S. Department of Energy, Basic Energy Sciences (Grant No. DE-FG02-06ER46273), NSF FOCUS Center, the Spanish Ministerio de Educación y Ciencia (References No. PR2005-0017 and No.MAT2005-05524-C02), Comunidad de Madrid (Reference No. S-0505/MAT/0194 NANOMAGNET), and CSIC (Reference No. 200650I130). Support from the SRS staff during the XMCD experiments is greatly acknowledged. Y.H. and L.M. also acknowledge financial support from the “Ramón y Cajal” and “Juan de la Cierva” programs, respectively, from the Spanish Ministerio de Investigación y Ciencia and Consejo Superior de Investigaciones Científicas (CSIC).Peer reviewe

Infant Formula Supplemented With Milk Fat Globule Membrane, Long-Chain Polyunsaturated Fatty Acids, and Synbiotics Is Associated With Neurocognitive Function and Brain Structure of Healthy Children Aged 6 Years: The COGNIS Study

Background: Adequate nutrient intake during the first few months of life plays a critical role on brain structure and function development. Objectives: To analyze the long-term effects of an experimental infant formula (EF) on neurocognitive function and brain structure in healthy children aged 6 years compared to those fed with a standard infant formula or breastfed. Methods: The current study involved 108 healthy children aged 6 years and participating in the COGNIS Study. At 0-2 months, infants were randomized to receive up to 18 months of life a standard infant formula (SF) or EF enriched with milk fat globule membrane (MFGM), long-chain polyunsaturated fatty acids (LC-PUFAs) and synbiotics. Furthermore, a reference group of breastfed (BF) infants were also recruited. Children were assessed using neurocognitive tests and structural Magnetic Resonance Imaging (MRI) at 6 years old. Results: Experimental infant formula (EF) children showed greater volumes in the left orbital cortex, higher vocabulary scores and IQ, and better performance in an attention task than BF children. EF children also presented greater volumes in parietal regions than SF kids. Additionally, greater cortical thickness in the insular, parietal, and temporal areas were found in children from the EF group than those fed with SF or BF groups. Further correlation analyses suggest that higher volumes and cortical thickness of different parietal and frontal regions are associated with better cognitive development in terms of language (verbal comprehension) and executive function (working memory). Finally, arachidonic acid (ARA), adrenic acid (AdA), docosahexaenoic acid (DHA) levels in cheek cell glycerophospholipids, ARA/DHA ratio, and protein, fatty acid, and mineral intake during the first 18 months of life seem to be associated with changes in the brain structures at 6 years old. Conclusions: Supplemented infant formula with MFGM components, LC-PUFAs, and synbiotics seems to be associated to long-term effects on neurocognitive development and brain structure in children at 6 years old.This project has been funded by Laboratorios Ordesa, S.L. Contract University of Granada General Foundation, No. 3349 and SMARTFOODS (CIEN) Contract University of Granada General Foundation, No. 4003, Spanish Ministry of Economy, Industry and Competitiveness. Furthermore, the project has been partially funded by HORIZON 2020 EU DynaHEALTH Project (GA No. 633595).S

Reactivation of Fault Systems by Compartmentalized Hydrothermal Fluids in the Southern Andes Revealed by Magnetotelluric and Seismic Data

In active volcanic arcs such as the Andean volcanic mountain belt, magmatically‐sourced fluids are channelled through the brittle crust by faults and fracture networks. In the Andes, volcanoes, geothermal springs and major mineral deposits have a spatial and genetic relationship with NNE‐trending, margin‐parallel faults and margin‐oblique, NW‐trending Andean Transverse Faults (ATF). The Tinguiririca and Planchón‐Peteroa volcanoes in the Andean Southern Volcanic Zone (SVZ) demonstrate this relationship, as their spatially associated thermal springs show strike alignment to the NNE‐oriented El Fierro Thrust Fault System. We constrain the fault system architecture and its interaction with volcanically sourced hydrothermal fluids using a combined magnetotelluric (MT) and seismic survey that was deployed for 20 months. High conductivity zones are located along the axis of the active volcanic chain, delineating fluids and/or melt. A distinct WNW‐trending cluster of seismicity correlates with resistivity contrasts, considered to be a reactivated ATF. Seismicity occurs below 4 km, suggesting activity is limited to basement rocks, and the cessation of seismicity at 9 km delineates the local brittle‐ductile transition. As seismicity is not seen west of the El Fierro fault, we hypothesize that this structure plays a key role in compartmentalizing magmatically‐derived hydrothermal fluids to the east, where the fault zone acts as a barrier to cross‐fault fluid migration and channels fault‐parallel fluid flow to the surface from depth. Increases in fluid pressure above hydrostatic may facilitate reactivation. This site‐specific case study provides the first three‐dimensional seismic and magnetotelluric observations of the mechanics behind the reactivation of an ATF