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

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

On the Estimation of Euler Equations in the Presence of a Potential Regime Shift

The concept of a peso problem is formalized in terms of a linear Euler equation and a nonlinear marginal model describing the dynamics of the exogenous driving process. It is shown that, using a threshold autoregressive model as a marginal model, it is possible to produce time-varying peso premia. A Monte Carlo method and a method based on the numerical solution of integral equations are considered as tools for computing conditional future expectations in the marginal model. A Monte Carlo study illustrates the poor performance of the generalized method of moment (GMM) estimator in small and even relatively large samples. The poor performance is particularly acute in the presence of a peso problem but is also serious in the simple linear case.peso problem; Euler equations; GMM; threshold autoregressive models

Cosmic ray secular variations in terrestrial records and aurorae

The rediscovery that the Sun and the solar wind can undergo important changes on historical time scales has brought into question the stability of the cyclic behavior of past time series of solar and solar-terrestrial origin. It was found by Vector Fourier analysis that the solar 11 year cycle is present in the series of 10Be, delta 180, in ice cores and of thermoluminescence (TL) in sea sediments during the last Millennia with a frequency modulation, related to the Sun behavior, as tested by comparison with the Sunspot number R sub z series. It was shown that the cyclogram of the series of yearly Aurorae from 1721 to 1979 linear-regression-corrected-for-R sub z is straight for the periodicity zeta=11,1y, which indicates that such periodicity is constant in time corresponding to the only line present in the 11y band. The maxima of this component appear at the same time together with the high speed solar wind streams taking place in coronal holes situated in high heliolatitudes. It is evidenced that the 11 year cycle has undergone frequency oscillations on a time scale of two centuries, although it is very difficult to determine the periodicities with high accuracy

Role of the flat-designed surface in improving the cyclic fatigue resistance of endodontic NiTi rotary instruments

The aim of this study was to investigate the role of the flat-designed surface in improving the resistance to cyclic fatigue by comparing heat-treated F-One (Fanta Dental, Shanghai, China) nickel-titanium (NiTi) rotary instruments and similar prototypes, differing only by the absence of the flat side. The null hypothesis was that there were no differences between the two tested instruments in terms of cyclic fatigue lifespan. A total of 40 new NiTi instruments (20 F-One and 20 prototypes) were tested in the present study. The instruments were rotated with the same speed (500 rpm) and torque (2 N) using an endodontic motor (Elements Motor, Kerr, Orange, CA, USA) in the same stainless steel, artificial canal (90° angle of curvature and 5 mm radius). A Wilcoxon-Mann-Whitney test was performed to assess the differences in terms of time to fracture and the length of the fractured segment between the flat- and non-flat-sided instruments. Significance was set at p = 0.05. The differences in terms of time to fracture between non-flat and flat were statistically significant (p < 0.001). In addition, the differences in terms of fractured segment length were statistically significant (p = 0.034). The results of this study highlight the importance of flat-sided design in increasing the cyclic fatigue lifespan of NiTi rotary instruments

Formation and Disruption of Cosmological Low Mass Objects

We investigate the evolution of cosmological low mass (low virial temperature) objects and the formation of the first luminous objects. First, the `cooling diagram' for low mass objects is shown. We assess the cooling rate taking into account the contribution of H_2, which is not in chemical equilibrium generally, with a simple argument of time scales. The reaction rates and the cooling rate of H_2 are taken from the recent results by Galli & Palla (1998). Using this cooling diagram, we also estimate the formation condition of luminous objects taking into account the supernova (SN) disruption of virialized clouds. We find that the mass of the first luminous object is several times 10^7 solar mass, because smaller objects may be disrupted by the SNe before they become luminous. Metal pollution of low mass (Ly-alpha) clouds also discussed. The resultant metallicity of the clouds is about 1/1000 of the solar metallicity.Comment: 11 pages, 2 figures, To appear in ApJ

In vivo evaluation of operative torque generated by two Nickel-Titanium rotary instruments during root canal preparation

Objectives This in vivo study evaluated the operative torque and preparation time of ProTaper NEXT (Dentsply Maillefer; Ballaigues, Switzerland) and EdgeFile X7 (EdgeEndo; Albuquerque, New Mexico, United States) rotary systems during root canal preparation of maxillary premolars. Materials and Methods Ten double-rooted maxillary premolars with independent canals were selected. Each canal in each tooth was prepared with one of the rotary systems (n = 10), ProTaper NEXT or EdgeFile X7. The instruments were rotated at 300 rpm with maximum torque set at 2 N.cm using an electric motor (KaVo; Biberach, Germany) that automatically recorded torque values at every 1/10th of a second (ds). Statistical Analysis Operative torque (N.cm) and preparation time (s) of the first shaping instrument (size 17/.04) of both rotary systems were recorded and statistically compared using the Mann-Whiney U test with a significance level set at 5%. Results No instrument exhibited flute deformation or underwent intracanal failure. No differences were found between the instruments regarding the maximum (peak) torque values (p > 0.05). EdgeFile X7 17/.04 required significantly less preparation time (3.75 seconds interquartile range [IQR]: 3.2-9.0) than ProTaper NEXT X1 (15.45 seconds IQR: 8.35-21.1) (p < 0.05). The median operative torque values of ProTaper NEXT X1 (0.26 N.cm; IQR: 0.18-0.49) were significantly higher compared with EdgeFile X7 17/.04 (0.09 N.cm; IQR: 0.05-0.17) (p < 0.05). Conclusions Although no difference was found between the median peak torque values of ProTaper NEXT X1 and EdgeFile X7 17/.04 instruments, the operative torque and instrumentation time results were impacted by their different designs and alloys during clinical preparation of root canals

Cosmic rays 10Be biennal data and their relationship to aurorae and sunspots

The galactic cosmic ray (C.R.) variations which should give information on three dimensional aspects of the heliospheric magnetic fields and on the solar wind, which modulate their influx into the Solar System were studied. In order to decode the information from the C.R. series it is necessary to know the mechanisms through which the modulation is produced. It it clear that a balance of effects with sources at different heliospheric latitudes results in the modulated C.R. intensity. It is found that the modulation of 10Be in polar ice may be due to at least two main contributions: (1) negative and in phase with the Solar flare activity modulating the cosmic ray flux in Forbush-type decreases, and (2) positive in phase with the appearance of large wind streams situated at both polar coronal holes. It is found that the high heliolatitude activity is related to a stable periodicity of 11.1y whereas the low heliolatitude activity contributes to the wondering of the solar cycles