Comparing the performance of two structural indicators for different water models while seeking for connections between structure and dynamics in the glassy regime

In this work, we compare the performance of two structural indicators based on the degree of translational order up to the second coordination shell in three water models: SPC/E, TIP4P/2005, and TIP5P. Beyond directly contrasting their distributions for different temperatures to evidence their usefulness in estimating the fraction of structured and unstructured molecules and, when possible, their classification capability, we also correlate them with an indirect measure of structural constraint: the dynamic propensity. Furthermore, this procedure enables us to show the existence of evident correlations between structural and dynamical information. More specifically, we find that locally structured molecules display a preference for low dynamic propensity values and, more conspicuously, that locally unstructured molecules are extremely subject to high dynamic propensity. This result is particularly relevant for the supercooled regime where the establishment of firm links between the structure and dynamics has remained rather elusive since the occurrence of dynamics that vary in orders of magnitude upon supercooling usually contrast with barely noticeable overall structural changes.Fil: Verde, Alejandro Raúl. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Montes de Oca, Joan Manuel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Accordino, Sebastián R.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Alarcón, Laureano M.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Appignanesi, Gustavo Adrian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentin

In-situ preparation of a highly accessible Pt/CNF catalytic layer on metallic microchannel reactors. Application to the SELOX reaction

A general method to prepare a catalytic coating on the surface of stainless steel microreactors has been developed. The catalytic support consists of a layer of randomly oriented, highly accessible carbon nanofibers (CNFs), directly grown on the surface of the channels by chemical vapor deposition (CVD) of ethanol. These CNFs are functionalized to acquire a positive charge before a solution containing metallic nanoparticles (Pt) is flown through the channels. The nanoparticles adhere to the surface of the CNFs thanks to electrostatic interactions. This process is carried out in-situ and the method can be easily adapted to larger scale production. These catalyst-coated microchannel reactors have been tested in the selective oxidation (SELOX) of CO in the presence of H2. The results were compared to those obtained in a conventional fixed bed reactor packed with Pt/CNTs. The microreactor clearly outperformed the fixed bed reactor at the same space velocity (WSHV = 2220 l/h gPt),), achieving total CO conversion at temperatures 50ºC lower

Teaching & Learning The Spanish Aspect Using Blogs and Wikis: An Exploratory Study

This study investigated the influence of asynchronous computer text based technologies on the students’ performance when learning the preterite and the imperfect aspects in Spanish. Two research questions guided the study: Research Question 1) Is there a difference in students’ achievement levels in Spanish preterite and imperfect between those using wiki technologies and those using blog technologies after controlling for pre-intervention achievement levels? and Research Question 2) Are there differences in satisfaction levels for students learning Spanish preterite and imperfect via blog technologies as compared to those learning via wiki technologies? Results indicate that there were not significant differences between students who use blog or wiki technologies on performance levels when controlling for pre-existing knowledge. Results also indicated that there were not significant differences in satisfaction levels between those students using a wiki and those using a blog. These results suggest that wikis and blogs are good potential tools that may facilitate the teaching and learning of problematic grammar structures in a narrative context

A MegaCam Survey of Outer Halo Satellites. VII. A Single S\'ersic Index v/s Effective Radius Relation for Milky Way Outer Halo Satellites

In this work we use structural properties of Milky Way's outer halo ($R_G > 25\,\mathrm{kpc}$) satellites (dwarf spheroidal galaxies, ultra-faint dwarf galaxies and globular clusters) derived from deep, wide-field and homogeneous data, to present evidence of a correlation in the S\'ersic index v/s effective radius plane followed by a large fraction of outer halo globular clusters and satellite dwarf galaxies. We show that this correlation can be entirely reproduced by fitting empirical relations in the central surface brightness v/s absolute magnitude and S\'ersic index v/s absolute magnitude parameter spaces, and by assuming the existence of two types of outer halo globular clusters: one of high surface brightness (HSB group), with properties similar to inner halo clusters; and another of low surface brightness (LSB group), which share characteristics with dwarf spheroidal and ultra-faint dwarf galaxies. Given the similarities of LSB clusters with dwarf spheroidal and ultra-faint dwarf galaxies, we discuss the possibility that outer halo clusters also originated inside dark matter halos and that tidal forces from different galaxy host's potentials are responsible for the different properties between HSB and LSB clusters.Comment: 20 pages, 9 figures, 3 table

Generation of Vorticity and Velocity Dispersion by Orbit Crossing

We study the generation of vorticity and velocity dispersion by orbit crossing using cosmological numerical simulations, and calculate the backreaction of these effects on the evolution of large-scale density and velocity divergence power spectra. We use Delaunay tessellations to define the velocity field, showing that the power spectra of velocity divergence and vorticity measured in this way are unbiased and have better noise properties than for standard interpolation methods that deal with mass weighted velocities. We show that high resolution simulations are required to recover the correct large-scale vorticity power spectrum, while poor resolution can spuriously amplify its amplitude by more than one order of magnitude. We measure the scalar and vector modes of the stress tensor induced by orbit crossing using an adaptive technique, showing that its vector modes lead, when input into the vorticity evolution equation, to the same vorticity power spectrum obtained from the Delaunay method. We incorporate orbit crossing corrections to the evolution of large scale density and velocity fields in perturbation theory by using the measured stress tensor modes. We find that at large scales (k~0.1 h/Mpc) vector modes have very little effect in the density power spectrum, while scalar modes (velocity dispersion) can induce percent level corrections at z=0, particularly in the velocity divergence power spectrum. In addition, we show that the velocity power spectrum is smaller than predicted by linear theory until well into the nonlinear regime, with little contribution from virial velocities.Comment: 27 pages, 14 figures. v2: reorganization of the material, new appendix. Accepted by PR

Plasmonics of supported nanoparticles reveals adhesion at the nanoscale: implications for metals on dielectrics

The morphology and adhesion energy of nanosized metal particles supported on dielectrics are a puzzling issue since, due to the increasing contribution of surfaces and interfaces in their energetics, their equilibrium shape escapes the rules established for large objects. The evolution of wetting during Volmer–Weber growth of nanoparticles is herein studied by in situ ultraviolet/visible surface differential reflectivity spectroscopy (SDRS). The integrated s-polarized SDR signal is shown to be proportional to the oscillator strength of the optically excited plasmon resonances parallel to the surface. Dielectric modelings show that this quantity, which is marginally affected by the size and density of the objects, depends mainly on the aspect ratio of the particles from which adhesion energy can be derived. Applied to noble (Ag, Au) or transition metals (Cr, Ni) and Zn on weakly interacting dielectric (Al2O3, SiO2, KBr) and semiconducting (TiO2, ZnO) substrates, this plasmonic approach evidences a robust U-shaped variation of the aspect ratio with film thickness and therefore size. In line with the thorough study of the Ag/Al2O3(0001) growth and linear elasticity predictions of the equilibrium shape of strained epitaxial particles, the first branch of the “U” is assigned to a size-dependent equilibrium shape related to surface/interface stress effects. A significant decrease in adhesion energy parallels a rounding of the particles. The second branch partly stems from flattening due to incomplete coalescence. The common behavior of poorly wetting supported metal nanoparticles that is revealed herein, with strong changes in shape and adhesion as a function of particle size, had not been evidenced so far. Both the proposed optical methodology and the final findings about adhesion at the nanoscale are of interest in the wide field of application of supported metal nanoparticles that involves heterogeneous catalysis and thin film growth.We thank all reviewers for their very constructive comments. R.C., E.C., and Q.H. thank ANRT (Agence Nationale de la Recherche et de la Technologie), Arcelor-Mittal Maizières Research, and Saint-Gobain Recherche for the CIFRE funding of their thesis (grants 2013/0521 and 2016/0650). M.M. and E.M. acknowledge the support of the French state fund managed by the ANR (Agence Nationale de la Recherche) within the Investissements d’Avenir program under reference ANR-11-IDEX-0004-02 and more specifically within the framework of the Cluster of Excellence MATISSE. R.L., I.G., and Q.H. acknowledge the support of ANR (Industrial chair FRAXOS, reference ANR-15-CHIN-0003). The SDRS setup was designed by S. Chenot (INSP, Paris).Peer ReviewedPostprint (published version

MR imaging features of high-grade gliomas in murine models: How they compare with human disease, reflect tumor biology, and play a role in preclinical trials

Murine models are the most commonly used and best investigated among the animal models of HGG. They constitute an important weapon in the development and testing of new anticancer drugs and have long been used in preclinical trials. Neuroimaging methods, particularly MR imaging, offer important advantages for the evaluation of treatment response: shorter and more reliable treatment end points and insight on tumor biology and physiology through the use of functional imaging DWI, PWI, BOLD, and MR spectroscopy. This functional information has been progressively consolidated as a surrogate marker of tumor biology and genetics and may play a pivotal role in the assessment of specifically targeted drugs, both in clinical and preclinical trials. The purpose of this Research Perspectives was to compile, summarize, and critically assess the available information on the neuroimaging features of different murine models of HGGs, and explain how these correlate with human disease and reflect tumor biology.This work was supported by the Programme for Advanced Medical Education from Fundaçâo Champalimaud, Fundaçâo Calouste Gulbenkian, Ministério da Saúde and Fundaçâo para a Ciência e Tecnologia, Portugal, to the first author (A.R.B.), and by grants from the Spanish Ministry of Science and Innovation SAF 2008–01327 and the Community of Madrid S-BIO-2006–0170, to the last author (S.G.C.).Peer Reviewe

MR imaging features of high-grade gliomas in murine models: How they compare with human disease, reflect tumor biology, and play a role in preclinical trials

Murine models are the most commonly used and best investigated among the animal models of HGG. They constitute an important weapon in the development and testing of new anticancer drugs and have long been used in preclinical trials. Neuroimaging methods, particularly MR imaging, offer important advantages for the evaluation of treatment response: shorter and more reliable treatment end points and insight on tumor biology and physiology through the use of functional imaging DWI, PWI, BOLD, and MR spectroscopy. This functional information has been progressively consolidated as a surrogate marker of tumor biology and genetics and may play a pivotal role in the assessment of specifically targeted drugs, both in clinical and preclinical trials. The purpose of this Research Perspectives was to compile, summarize, and critically assess the available information on the neuroimaging features of different murine models of HGGs, and explain how these correlate with human disease and reflect tumor biology.This work was supported by the Programme for Advanced Medical Education from Fundaçâo Champalimaud, Fundaçâo Calouste Gulbenkian, Ministério da Saúde and Fundaçâo para a Ciência e Tecnologia, Portugal, to the first author (A.R.B.), and by grants from the Spanish Ministry of Science and Innovation SAF 2008–01327 and the Community of Madrid S-BIO-2006–0170, to the last author (S.G.C.).Peer Reviewe

Properties of dense partially random graphs

We study the properties of random graphs where for each vertex a {\it neighbourhood} has been previously defined. The probability of an edge joining two vertices depends on whether the vertices are neighbours or not, as happens in Small World Graphs (SWGs). But we consider the case where the average degree of each node is of order of the size of the graph (unlike SWGs, which are sparse). This allows us to calculate the mean distance and clustering, that are qualitatively similar (although not in such a dramatic scale range) to the case of SWGs. We also obtain analytically the distribution of eigenvalues of the corresponding adjacency matrices. This distribution is discrete for large eigenvalues and continuous for small eigenvalues. The continuous part of the distribution follows a semicircle law, whose width is proportional to the "disorder" of the graph, whereas the discrete part is simply a rescaling of the spectrum of the substrate. We apply our results to the calculation of the mixing rate and the synchronizability threshold.Comment: 14 pages. To be published in Physical Review