Effect of geometric and electronic structures on the finite temperature behavior of Na58_{58}, Na57_{57}, and Na55_{55} clusters

An analysis of the evolutionary trends in the ground state geometries of Na$_{55}$ to Na$_{62}$ reveals Na$_{58}$, an electronic closed--shell system, shows namely an electronically driven spherical shape leading to a disordered but compact structure. This structural change induces a strong {\it connectivity} of short bonds among the surface atoms as well as between core and surface atoms with inhomogeneous strength in the ground state geometry, which affects its finite--temperature behavior. By employing {\it ab initio} density--functional molecular dynamics, we show that this leads to two distinct features in specific heat curve compared to that of Na$_{55}$: (1) The peak is shifted by about 100 K higher in temperature. (2) The transition region becomes much broader than Na$_{55}$. The inhomogeneous distribution of bond strengths results in a broad melting transition and the strongly connected network of short bonds leads to the highest melting temperature of 375 K reported among the sodium clusters. Na$_{57}$, which has one electron less than Na$_{58}$, also possesses stronger short--bond network compared with Na$_{55}$, resulting in higher melting temperature (350 K) than observed in Na$_{55}$. Thus, we conclude that when a cluster has nearly closed shell structure not only geometrically but also electronically, it show a high melting temperature. Our calculations clearly bring out the size--sensitive nature of the specific heat curve in sodium clusters.Comment: 7 pages, 11 figure

A composite score combining waist circumference and body mass index more accurately predicts body fat percentage in 6- to 13-year-old children

Purpose: Body mass index (BMI) and waist circumference (WC) are widely used to predict % body fat (BF) and classify degrees of pediatric adiposity. However, both measures have limitations. The aim of this study was to evaluate whether a combination of WC and BMI would more accurately predict %BF than either alone. Methods: In a nationally representative sample of 2,303 6- to 13-year-old Swiss children, weight, height, and WC were measured, and %BF was determined from multiple skinfold thicknesses. Regression and receiver operating characteristic (ROC) curves were used to evaluate the combination of WC and BMI in predicting %BF against WC or BMI alone. An optimized composite score (CS) was generated. Results: A quadratic polynomial combination of WC and BMI led to a better prediction of %BF (r 2=0.68) compared with the two measures alone (r 2=0.58-0.62). The areas under the ROC curve for the CS [0.6*WC-SDS+0.4*BMI-SDS] ranged from 0.962±0.0053 (overweight girls) to 0.982±0.0046 (obese boys) and were somewhat greater than the AUCs for either BMI or WC alone. At a given specificity, the sensitivity of the prediction of overweight and obesity based on the CS was higher than that based on either WC or BMI alone, although the improvement was small. Conclusion: Both BMI and WC are good predictors of %BF in primary school children. However, a composite score incorporating both measures increased sensitivity at a constant specificity as compared to the individual measures. It may therefore be a useful tool for clinical and epidemiological studies of pediatric adiposit

Surface structure in simple liquid metals. An orbital free first principles study

Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic conditions near their respective triple points, for samples of 2000 particles in a slab geometry. The longitudinal ionic density profiles exhibit a pronounced stratification extending several atomic diameters into the bulk, which is a feature already experimentally observed in liquid K, Ga, In, Sn and Hg. The wavelength of the ionic oscillations shows a good scaling with the radii of the associated Wigner-Seitz spheres. The structural rearrangements at the interface are analyzed in terms of the transverse pair correlation function, the coordination number and the bond-angle distribution between nearest neighbors. The valence electronic density profile also shows (weaker) oscillations whose phase, with respect to those of the ionic profile, changes from opposite phase in the alkalis to almost in-phase for Si.Comment: 16 pages, 18 figures, 5 tables. Submitted to Phys. Rev.

Quantifying the impacts of ENSO and IOD on rain gauge and remotely sensed precipitation products over Australia

Large-scale ocean-atmospheric phenomena like the El Niño Southern Oscillation (ENSO) and Indian Ocean Dipole (IOD) have significant influence on Australia's precipitation variability. In this study, multi-linear regression (MLR) and complex empirical orthogonal function (CEOF) analyses were applied to isolate (i) the continental precipitation variations likely associated with ENSO and IOD, here referred to as 'ENSO/IOD mode', and (ii) the variability not associated with ENSO/IOD (the 'non-ENSO/IOD mode'). The first is of interest due to its dominant influence on inter-annual variability, while the second may reveal lower frequency variability or trends. Precipitation products used for this study included gridded rainfall estimates derived by interpolation of rain gauge data from the Australian Bureau of Meteorology (BoM), two satellite remote sensing products (CHIRP and TRMM TMPA version 7), and two weather forecast model re-analysis products (ERA-Interim and MERRA). The products covered the period 1981-2014 except TMPA (1998-2014). Statistical and frequency-based inter-comparisons were performed to evaluate the seasonal and long-term skills of various rainfall products against the BoM product. The results indicate that linear trends in rainfall during 1981-2014 were largely attributable to ENSO and IOD. Both intra-annual and seasonal rainfall changes associated with ENSO and IOD increased from 1991 to 2014. Among the continent's 13 major river basins, the greatest precipitation variations associated with ENSO/IOD were found over the Northern and North East Coast, while the smallest contributions were for Tasmania and the South West Coast basins. We also found that although the assessed products show comparable spatial variability of rainfall over Australia, systematic seasonal differences exist that were more pronounced during the ENSO and IOD events

Updating ESA's Earth System Model for gravity mission simulation studies: 2. Comparison with the original model

The ability of any satellite gravity mission concept to monitor mass transport processes in the Earth system is typically tested well ahead of its implementation by means of various simulation studies. Those studies often extend from the simulation of realistic orbits and instrumental data all the way down to the retrieval of global gravity field solution time-series. Basic requirement for all these simulations are realistic representations of the spatio-temporal mass variability in the different sub-systems of the Earth, as a source model for the orbit computations. For such simulations, a suitable source model is required to represent (i) high-frequency (i.e., sub-daily to weekly) mass variability in the atmosphere and oceans, in order to realistically include the effects of temporal aliasing due to non-tidal high-frequency mass variability into the retrieved gravity fields. In parallel, (ii) low-frequency (i.e., monthly to interannual) variability needs to be modelled with realistic amplitudes, particularly at small spatial scales, in order to assess to what extent a new mission concept might provide further insight into physical processes currently not observable. The new source model documented here attempts to fulfil both requirements: Based on ECMWF’s recent atmospheric reanalysis ERA-Interim and corresponding simulations from numerical models of the other Earth system components, it offers spherical harmonic coefficients of the time-variable global gravity field due to mass variability in atmosphere, oceans, the terrestrial hydrosphere including the ice-sheets and glaciers, as well as the solid Earth. Simulated features range from sub-daily to multiyear periods with a spatial resolution of spherical harmonics degree and order 180 over a period of 12 years. In addition to the source model, a de-aliasing model for atmospheric and oceanic high-frequency variability with augmented systematic and random noise is required for a realistic simulation of the gravity field retrieval process, whose necessary error characteristics are discussed. The documentation is organized as follows: The characteristics of the updated ESM along with some basic validation are presented in Volume 1 of this report (Dobslaw et al., 2014). A detailed comparison to the original ESA ESM (Gruber et al., 2011) is provided in Volume 2 (Bergmann-Wolf et al., 2014), while Volume 3 (Forootan et al., 2014) contains a description of the strategy to derive a realistically noisy de-aliasing model for the high-frequency mass variability in atmosphere and oceans. The files of the updated ESA Earth System Model for gravity mission simulation studies are accessible at DOI:10.5880/GFZ.1.3.2014.001

Updating ESA's Earth System Model for gravity mission simulation studies: 1. Model description and validation

The ability of any satellite gravity mission concept to monitor mass transport processes in the Earth system is typically tested well ahead of its implementation by means of various simulation studies. Those studies often extend from the simulation of realistic orbits and instrumental data all the way down to the retrieval of global gravity field solution time-series. Basic requirement for all these simulations are realistic representations of the spatio-temporal mass variability in the different sub-systems of the Earth, as a source model for the orbit computations. For such simulations, a suitable source model is required to represent (i) high-frequency (i.e., subdaily to weekly) mass variability in the atmosphere and oceans, in order to realistically include the effects of temporal aliasing due to non-tidal high-frequency mass variability into the retrieved gravity fields. In parallel, (ii) low-frequency (i.e., monthly to interannual) variability needs to be modelled with realistic amplitudes, particularly at small spatial scales, in order to assess to what extent a new mission concept might provide further insight into physical processes currently not observable. The new source model documented here attempts to fulfil both requirements: Based on ECMWF’s recent atmospheric reanalysis ERA-Interim and corresponding simulations from numerical models of the other Earth system components, it offers spherical harmonic coefficients of the time-variable global gravity field due to mass variability in atmosphere, oceans, the terrestrial hydrosphere including the ice-sheets and glaciers, as well as the solid Earth. Simulated features range from sub-daily to multiyear periods with a spatial resolution of spherical harmonics degree and order 180 over a period of 12 years. In addition to the source model, a de-aliasing model for atmospheric and oceanic high-frequency variability with augmented systematic and random noise is required for a realistic simulation of the gravity field retrieval process, whose necessary error characteristics are discussed. The documentation of the updated ESA Earth System Model (updated ESM) for gravity mission simulation studies is organized as follows: The characteristics of the updated ESM along with some basic validation is presented in Volume 1. A detailed comparison to the original ESA ESM (Gruber et al., 2011) is provided in Volume 2, while Volume 3 contains the description of a strategy to derive realistic errors for the de-aliasing model of high-frequency mass variability in atmosphere and ocean

Regional sea level change in response to ice mass loss in Greenland, the West Antarctic and Alaska

Besides the warming of the ocean, sea level is mainly rising due to land ice mass loss of the major ice sheets in Greenland, the West Antarctic, and the Alaskan Glaciers. However, it is not clear yet how these land ice mass losses influence regional sea level. Here, we use the global Finite Element Sea-ice Ocean Model (FESOM) to simulate sea surface height (SSH) changes caused by these ice mass losses and combine it with the passive ocean response to varying surface loading using the sea level equation. We prescribe rates of fresh water inflow, not only around Greenland, but also around the West Antarctic Ice Sheet and the mountain glaciers in Alaska with approximately present-day amplitudes of 200, 100, and 50 Gt/yr, respectively. Perturbations in sea level and in freshwater distribution with respect to a reference simulation are computed for each source separately and in their combination. The ocean mass change shows an almost globally uniform behavior. In the North Atlantic and Arctic Ocean, mass is redistributed toward coastal regions. Steric sea level change varies locally in the order of several centimeters on advective time- scales of decades. Steric effects to local sea level differ significantly in different coastal locations, e.g., at North American coastal regions the steric effects may have the same order of magnitude as the mass driven effect, whereas at the European coast, steric effects remain small during the simulation period

Impurity effects on the melting of Ni clusters

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the parameters of the Ni-C interaction. Hence, thermodynamic properties of Ni clusters can be effectively tuned by the addition of an impurity of a particular type. We also show that the presence of a carbon impurity considerably changes the mobility and diffusion of atoms in the Ni cluster at temperatures close to its melting point. The calculated diffusion coefficients of the carbon impurity in the Ni cluster can be used for a reliable estimate of the growth rate of carbon nanotubes.Comment: 27 pages, 13 figure