Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

We present a first principles theoretical framework that accurately accounts for several properties of ice, over a wide pressure range. In particular, we show that, by using a recently developed nonlocal van der Waals functional and by taking into account hydrogen zero point motion, one can properly describe the zero temperature equation of state, the vibrational spectra, and the dielectric properties of ice at low pressure and of ice VIII, a stable phase between 2 and 60 GPa. While semilocal density functionals yield a transition pressure from ice XI to VIII that is overestimated by almost an order of magnitude, we find good agreement with experiments when dispersion forces are taken into account. Zero point energy contributions do not alter the computed transition pressure, but they affect structural properties, including equilibrium volumes and bulk moduli

Identification of the long polar fimbriae gene variants in the locus of enterocyte effacement-negative Shiga toxin-producing Escherichia coli strains isolated from humans and cattle in Argentina

The long polar fimbriae (Lpf) is one of few adhesive factors of Shiga toxin-producing Escherichia coli (STEC) and it is associated with colonization of the intestine. Studies have demonstrated the presence of lpf genes in several pathogenic E. coli strains, and classification of variants based on polymorphisms in the lpfA1 and lpfA2 genes has been adopted. Using a collection of Argentinean locus of enterocyte effacement (LEE)-negative STEC strains, we determined that the different lpfA types were present in a wide variety of serotypes with no apparent association between the types of lpfA1 or lpfA2 genes and the severity of human disease. The lpfA2-1 was the most prevalent variant identified, which was present in 95.8% of the isolates, and lpfA1-3 and lpfA2-2, proposed as specific biomarkers of E. coli O157:H7, were not found in any of the serotypes studied. The prevalence of lpf genes in a large number of strains is useful to understand the genetic diversity of LEE-negative STEC and to define the association of some of these isolates carrying specific lpf-variants with disease.Fil: Galli, Lucía. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico CONICET- La Plata. Instituto de Genética Veterinaria "Ing. Fernando Noel Dulout". Universidad Nacional de La Plata. Facultad de Ciencias Veterinarias. Instituto de Genética Veterinaria; Argentina. Dirección Nacional de Instituto de Investigación. Administración Nacional de Laboratorio e Instituto de Salud “Dr. C. G. Malbrán”; ArgentinaFil: Torres, Alfredo G.. University of Texas Medical Branch; Estados UnidosFil: Rivas, Marta. Dirección Nacional de Instituto de Investigación. Administración Nacional de Laboratorio e Instituto de Salud “Dr. C. G. Malbrán”; Argentin

A first principles simulation of rigid water

We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, water molecules were maintained at a fixed intramolecular geometry corresponding to the average structure obtained in fully unconstrained simulations. This allows us to use larger time steps than those adopted in ordinary CP simulations of water, and thus to access longer time scales. In the absence of chemical reactions or dissociation effects, these calculations open the way to ab initio simulations of aqueous solutions that require timescales substantially longer than presently feasible (e.g. simulations of hydrophobic solvation). Our results show that structural properties and diffusion coefficients obtained with a rigid model are in better agreement with experiment than those determined with fully flexible simulations. Possible reasons responsible for this improved agreement are discussed

Implementation of the Linear Method for the optimization of Jastrow-Feenberg and Backflow Correlations

We present a fully detailed and highly performing implementation of the Linear Method [J. Toulouse and C. J. Umrigar (2007)] to optimize Jastrow-Feenberg and Backflow Correlations in many-body wave-functions, which are widely used in condensed matter physics. We show that it is possible to implement such optimization scheme performing analytical derivatives of the wave-function with respect to the variational parameters achieving the best possible complexity O(N^3) in the number of particles N.Comment: submitted to the Comp. Phys. Com

Embodying functionally relevant action sounds in patients with spinal cord injury

Growing evidence indicates that perceptual-motor codes may be associated with and influenced by actual bodily states. Following a spinal cord injury (SCI), for example, individuals exhibit reduced visual sensitivity to biological motion. However, a dearth of direct evidence exists about whether profound alterations in sensorimotor traffic between the body and brain influence audio-motor representations. We tested 20 wheelchair-bound individuals with lower skeletal-level SCI who were unable to feel and move their lower limbs, but have retained upper limb function. In a two-choice, matching-to-sample auditory discrimination task, the participants were asked to determine which of two action sounds matched a sample action sound presented previously. We tested aural discrimination ability using sounds that arose from wheelchair, upper limb, lower limb, and animal actions. Our results indicate that an inability to move the lower limbs did not lead to impairment in the discrimination of lower limb-related action sounds in SCI patients. Importantly, patients with SCI discriminated wheelchair sounds more quickly than individuals with comparable auditory experience (i.e. physical therapists) and inexperienced, able-bodied subjects. Audio-motor associations appear to be modified and enhanced to incorporate external salient tools that now represent extensions of their body schema

Collective dipole excitations in sodium clusters

Some properties of small and medium sodium clusters are described within the RPA approach using a projected spherical single particle basis. The oscillator strengths calculated with a Schiff-like dipole transition operator and folded with Lorentzian functions are used to calculate the photoabsorbtion cross section spectra. The results are further employed to establish the dependence of the plasmon frequency on the number of cluster components. Static electric polarizabilities of the clusters excited in a RPA dipole state are also calculated. Comparison of our results with the corresponding experimental data show an overall good agreement.Comment: 23 pages, 5 figure

Beryllium in turnoff stars of NGC6397: early Galaxy spallation, cosmochronology and cluster formation

We present the first detection of beryllium in two turnoff stars of the old, metal-poor globular cluster NGC 6397. The beryllium lines are clearly detected and we determine a mean beryllium abundance of log(Be/H)=-12.35 +/- 0.2. The beryllium abundance is very similar to that of field stars of similar Fe content. We interpret the beryllium abundance observed as the result of primary spallation of cosmic rays acting on a Galactic scale, showing that beryllium can be used as a powerful cosmochronometer for the first stellar generations. With this method, we estimate that the cluster formed 0.2-0.3 Gyr after the onset of star formation in the Galaxy, in excellent agreement with the age derived from main sequence fitting. From the same spectra we also find low O (noticeably different for the two stars) and high N abundances, suggesting that the original gas was enriched in CNO processed material. Our beryllium results, together with the N, O, and Li abundances, provide insights on the formation of this globular cluster, showing that any CNO processing of the gas must have occurred in the protocluster cloud before the formation of the stars we observe now. We encounter, however, difficulties in giving a fully consistent picture of the cluster formation, able to explain the complex overall abundance pattern.Comment: to appear in A&

Cosmic ray biannual variation

The study of the cosmic ray (CR) power spectrum has revealed a significant variation with a period around 2 yr that cannot be explained as a high order harmonic of the 11 yr solar cycle. Comparative study of the correlation on different time scales between CR intensity and Rz, aa, high speed streams and polar hole size has put in evidence that a high degree of coherency exists between each couple of variables at 1.58 to 1.64 yr, except between CR and Rz. On the other hand cyclic variation on a short time scale, around 26 months, has been claimed to be present in the neutrino flux. Critical tests of this hypothesis are considered and a preliminary result seems to indicate that the hypothesis of the existence of a 1.6 yr periodicity in the neutrino data during the measurement time interval, has a significance or = 99.9%. The possible origin of this variation as due to a contribution either of CR interactions in the upper atmosphere or to the solar dynamics, are discussed

Massive black hole factories: Supermassive and quasi-star formation in primordial halos

Supermassive stars and quasi-stars (massive stars with a central black hole) are both considered as potential progenitors for the formation of supermassive black holes. They are expected to form from rapidly accreting protostars in massive primordial halos. We explore how long rapidly accreting protostars remain on the Hayashi track, implying large protostellar radii and weak accretion luminosity feedback. We assess the potential role of energy production in the nuclear core, and determine what regulates the evolution of such protostars into quasi-stars or supermassive stars. We follow the contraction of characteristic mass scales in rapidly accreting protostars, and infer the timescales for them to reach nuclear densities. We compare the characteristic timescales for nuclear burning with those for which the extended protostellar envelope can be maintained. We find that the extended envelope can be maintained up to protostellar masses of 3.6x10^8 \dot{m}^3 solar, where \dot{m} denotes the accretion rate in solar masses per year. We expect the nuclear core to exhaust its hydrogen content in 7x10^6 yrs. If accretion rates \dot{m}>>0.14 can still be maintained at this point, a black hole may form within the accreting envelope, leading to a quasi-star. Alternatively, the accreting object will gravitationally contract to become a main-sequence supermassive star. Due to the limited gas reservoir in dark matter halos with 10^7 solar masses, the accretion rate onto the central object may drop at late times, implying the formation of supermassive stars as the typical outcome of direct collapse. However, if high accretion rates are maintained, a quasi-star with an interior black hole may form.Comment: 9 pages, 4 figures, submitted to A&A. Comments are welcom