Report on the EU-US Workshop on Large Scientific Databases

This joint workshop was set up under the auspices of the Joint European Commission/National Science Foundation Strategy Group that met in Budapest in September 1998. The meeting derived from a joint collaboration agreement between the EC and NSF, signed by Dr. George Metakides (Director of Information Technologies for the EC) and Prof. Juris Hartmanis (Director of Computer and Information Science and Engineering at the NSF). Some themes that were identified include: digital libraries human-centered computing and virtual environments large scientific databases, and intelligent implants This report expresses the conclusions and recommendations of the Workshop on Large Scientific Databases, held in Annapolis, Maryland, USA in September 1999. The purpose of the workshop was to develop a report to the funding agencies outlining a possible solicitation to the research community, with emphasis on joint European-US work on Large Scientific Databases. Before the workshop, each participant submitted a position paper (these are available at the web site http://www.cacr.caltech.edu/euus). The results of the position papers, presentations, and group discussion are summarized in this report. There were 12 participants from Europe and 12 from the United States, and they are listed at the end of this report. The last section of this report describes possible funding mechanisms

Isotope analysis of water by means of near-infrared dual-wavelength diode laser spectroscopy

A novel diode laser spectrometer was developed using dual-wavelength multiplexing, ensuring ideal conditions for high-precision and simultaneous measurements of the 2H/1H, 17O/16O, and 18O/16O isotope ratios in water. A 1.4-µm diode laser probed a H16OH/HO2H line pair near 7198 cm-1, while a similar laser observed H16OH, H17OH, and H18OH ro-vibrational lines around 7183 cm-1, or a H16OH/H18OH line pair near 7200 cm–1. The 1-σ standard deviation is 0.2‰ for 18O/16O, and 0.5‰ for the 2H/1H and 17O/16O isotope ratios. Preliminary experiments with repeated injections of a natural abundance sample point to an accuracy of about 1‰ for all three isotope ratios in natural samples.

Linguistic biomarkers for the detection of Mild Cognitive Impairment

A timely diagnosis of the prodromal stages of dementia remains a big challenge for healthcare systems: many assessment tools have been proposed over recent years, but the commonest screening instruments are largely unreliable for detecting subtle changes in cognition. The scientific literature contains a rising number of reports about language disturbances at the earliest stages of dementia, a clinical syndrome known as “Mild Cognitive Impairment" (MCI). Here we take advantage of these findings to develop a novel NLP method capable of identifying cognitive frailty at a very early stage by processing Italian spoken productions. This study constitutes a first step in the creation of an automatic tool for non-intrusive, low-cost dementia screening exploiting linguistic biomarkers. Our findings show that acoustic features (i.e., fluency indexes and spectral properties of the voice) are the most reliable parameters for MCI early identification. Moreover, lexical and syntactic features, grabbing the erosion of verbal abilities caused by the pathology, emerge as statistically significant and can support speech traits in the classification process

Modeling metal influence on the gate opening in ZIF-8 materials

Zeolitic imidazolate frameworks (ZIFs) undergo pressure-induced phase transitions that are peculiar to each ZIF. The phase transition is associated with the rotation of the imidazolate, and it is accompanied by an increase of their pore openings, affecting ZIFs performance in separation processes. This phenomenon is known as the gate opening or the swing effect. Here we report the metal dependence of the ambient pressure and high pressure (HP) phases of ZIF-8(M) with M = Mg, Fe, and Zn, determined by using periodic Kohn-Sham density functional models. We show that the substitution of Zn with Mg or Fe has a big influence on the gate opening energy, which significantly decreases, an opposite trend than what was previously reported upon functionalization of the linker. The lowest energy phase of ZIF-8(Fe) is different than for ZIF-8(Mg) and ZIF-8(Zn), and its structure is significantly closer to the HP phase. Multireference wave function methods have been used to study the electronic structure of ZIF-8(Fe), confirming the metal center to be high spin (S = 2) divalent iron in antiferromagnetic coupling. The high-spin nature of the iron species coupled with a band gap in the visible light range makes ZIF-8(Fe) an interesting material for catalysis and photocatalysis

Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal-Organic Frameworks: A Density Functional Theory Study

The properties of metal-organic frameworks (MOFs) based on triiron oxo-centered (Fe3O) metal nodes are often related to the efficiency of the removal of the solvent molecules and the counteranion chemisorbed on the Fe3O unit by postsynthetic thermal treatment. Temperature, time, and the reaction environment play a significant role in modifying key features of the materials, that is, the number of open metal sites and the reduction of Fe(III) centers to Fe(II). IR spectroscopy allows the inspection of these postsynthetic modifications by using carbon monoxide (CO) and nitric oxide (NO) as probe molecules. However, the reference data sets are based on spectra recorded for iron zeolites and oxides, whose structures are different from the Fe3O one. We used density functional theory to study how the adsorption enthalpy and the vibrational bands of CO and NO are modified upon dehydration and reduction of Fe3O metal nodes. We obtained a set of theoretical spectra that can model the modification observed in previously reported experimental spectra. Several CO and NO bands were previously assigned to heterogeneous Fe(II) and Fe(III) sites, suggesting a large defectivity of the materials. On the basis of the calculations, we propose an alternative assignment of these bands by considering only crystallographic iron sites. These findings affect the common description of Fe3O-based MOFs as highly defective materials. We expect these results to be of interest to the large community of scientists working on Fe(II)- and Fe(III)-based MOFs and related materials

An efficient composite membrane to improve the performance of PEM reversible fuel cells

The aim of this study is to develop composite Nafion/GO membranes, varying GO loading, to be used in a Unitized reversible fuel cell comparing its performance with the baseline Nafion. Water uptake, ion exchange capacity (IEC), tensile strength, and SEM (scanning electron microscope) analysis are discussed. The SEM analysis revealed how the GO is homogeneously disposed into the Nafion matrix. The addition of GO improves the membrane tensile strength while reducing the elongation ratio. Water uptake, IEC enhance with the increasing of GO content. Regarding fuel cell mode, the performance is analysed using a polarization curve on a MEA with an effective area of 9 cm2. The composite membrane demonstrated higher mechanical strength, enhanced water uptake so higher performance in fuel cell mode. Despite the power absorbed from the electrolysis is higher when using a composite membrane, the beneficial effect in FC mode resulted in a slightly higher round trip efficiency. The GO-Nafion membrane was not able to maintain its performance with increasing the operating time, so potentially leading to a lower lifetime than the Nafion bare

Phenomenological interpolation of the inclusive J/psi cross section to proton-proton collisions at 2.76 TeV and 5.5 TeV

We present a study of the inclusive J/psi cross section at 2.76 TeV and 5.5 TeV. The energy dependence of the cross section, rapidity and transverse momentum distributions are evaluated phenomenologically. Their knowledge is crucial as a reference for the interpretation of A-A and p-A J/psi results at the LHC. Our approach is the following: first, we estimate the energy evolution of the pt-integrated J/psi cross section at mid-rapidity; then, we evaluate the rapidity dependence; finally, we study the transverse momentum distribution trend. Whenever possible, both theory driven (based on pQCD predictions) and functional form (data driven fits) calculations are discussed. Our predictions are compared with the recently obtained results by the ALICE collaboration in pp collisions at 2.76 TeV.Comment: 23 pages, 19 figures, updated text+figures, added comparison to ALICE measurements at 2.76Te

Comparing small area techniques for estimating poverty measures: The case study of Austria and Spain

The Europe 2020 Strategy has formulated key policy objectives or so-called "headline targets" which the European Union as a whole and Member States are individually committed to achieving by 2020. One of the five headline targets is directly related to the key quality aspects of life, namely social inclusion; within these targets, the European Union Statistics on Income and Living Condition (EU-SILC) headline indicators atriskof-poverty or social exclusion and its components will be included in the budgeting of structural funds, one of the main instruments through which policy targets are attained. For this purpose, Directorate-General Regional Policy of the European Commission is aiming to use sub-national/regional level data (NUTS 2). Starting from this, the focus of the present paper is on the "regional dimension" of well-being. We propose to adopt a methodology based on the Empirical Best Linear Unbiased Predictor (EBLUP) with an extension to the spatial dimension (SEBLUP); moreover, we compare this small area technique with the cumulation method. The application is conducted on the basis of EU-SILC data from Austria and Spain. Results report that, in general, estimates computed with the cumulation method show standard errors which are smaller than those computed with EBLUP or SEBLUP. The gain of pooling SILC data over three years is, therefore, relevant, and may allow researchers to prefer this method

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present analytical gradients for multiconfiguration pair-density functional theory (MC-PDFT) when used with a state-specific complete active space self-consistent field reference wave function. Our approach constructs a Lagrangian that is variational in all wave function parameters. We find that MC-PDFT locates equilibrium geometries for several small- to medium-sized organic molecules that are similar to those located by complete active space second-order perturbation theory but that are obtained with decreased computational cost

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