Density functional simulation of small Fe nanoparticles

We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the method in describing elastic properties and magnetic phase diagrams is tested by comparing benchmark results for different phases of crystalline iron to those obtained by an all-electron method. Our calculations for the bipyramidal Fe_5 cluster qualitatively and quantitatively confirm previous plane-wave results that predicted a non-collinear magnetic structure. For larger bcc-related (Fe_35) and fcc-related (Fe_38, Fe_43, Fe_62) particles, a larger inward relaxation of outer shells has been found in all cases, accompanied by an increase of local magnetic moments on the surface to beyond 3 mu_B.Comment: 15 pages with 6 embedded postscript figures, updated version, submitted to Eur.Phys.J.

Cataract production in mice by heavy charged particles

The cataractogenic effects of heavy charged particles are evaluated in mice in relation to dose and ionization density. The relative biological effectiveness in relation to linear energy transfer for various particles is considered. Results indicated that low single doses (5 to 20 rad) of Fe 56 or Ar 40 particles are cataractogenic at 11 to 18 months after irradiation; onset and density of the opacification are dose related and cataract density (grade) at 9, 11, 13, and 16 months after irradiation shows partial linear energy transfer dependence. The severity of cataracts is reduced significantly when 417 rad of Co 60 gamma radiation is given in 24 weekly 17 rad fractions compared to giving this radiation as a single dose, but cataract severity is not reduced by fractionation of C12 doses over 24 weeks

A Study on the Impact of Climate Variability/Change on Water Resources in the Philippines

This paper presents an effort toward a better understanding of the potential impact of climate variability and change on the hydrology and water resources in the Philippines. Impacts of extreme events such as droughts are discussed. A preliminary study on the variability of inflow in relation to rainfall at the major dams in Luzon and the natural water reservoir of Lake Lanao is presented. Areas for future study are also mentioned.watershed

A Study on the Impact of Climate Variability/Change on Water Resources in the Philippines

This paper presents an effort toward a better understanding of the potential impact of climate variability and change on the hydrology and water resources in the Philippines. Impacts of extreme events such as droughts are discussed. A preliminary study on the variability of inflow in relation to rainfall at the major dams in Luzon and the natural water reservoir of Lake Lanao is presented. Areas for future study are also mentioned.watershed

Density, structure and dynamics of water: the effect of Van der Waals interactions

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement with experiment only if artificially high temperatures are used in the simulations. The equilibrium density, at normal conditions, of DFT water has been recently shown by Schmidt et al. [J. Phys. chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van derWaals (vdW) interactions. In this contribution we present a DFTAIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401(2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.Comment: 11 pages, 9 figures, submitted. Revised versio

A new spherically symmetric general relativistic hydrodynamical code

In this paper we present a full general relativistic one-dimensional hydro-code which incorporates a modern high-resolution shock-capturing algorithm, with an approximate Riemann solver, for the correct modelling of formation and propagation of strong shocks. The efficiency of this code in treating strong shocks is demonstrated by some numerical experiments. The interest of this technique in several astrophysical scenarios is discussed.Comment: 27 pages, 26 figures, accepted Ap

Electron Microprobe Chemical Dating of Uraninite as a Reconnaissance Tool for Leucogranite Geochronology

We suggest that electron microprobe techniques may be employed to date Tertiary samples of uraninite (UO~2~), which can contain very high concentrations of radiogenic Pb after only a few million of years of U and Th decay. Although uraninite is regarded as a rare accessory mineral, it is relatively abundant in leucogranitic rocks such as those found in the Himalayan orogen. We apply the U-Th-total Pb electron microprobe chemical dating method to a uraninite crystal from a ca. 18.3 Ma dike of the Mugu granite from the Upper Mustang region of central Nepal. With this technique, we calculate a mean chemical date that is consistent with isotope-dilution thermal ionization mass spectrometry (ID-TIMS) U-Pb dates obtained from seven other uraninite grains and a monazite crystal from the same sample. Electron microprobe chemical dating yields results that typically will be an order of magnitude less precise than conventional dates: in the specific case of the Mugu granite, single point chemical dates each have ca. 1.5 Ma 2[sigma] (95%) confidence level uncertainties. However, the mean chemical date of 15 point analyses of the crystal we study has a 2SE (2 standard error) uncertainty of ca. 400 ka, comparable to uncertainties obtained with ID-TIMS. These results show that electron microprobe chemical dating of uraninite has substantial promise as a reconnaissance tool for the geochronology of young granitic rocks. The electron microprobe work also reveals substantial chemical complexity within uraninite that must be taken into account. The analyzed crystal displays a texturally and chemically distinctive core and rim that suggests episodic growth. Concentration gradients in U, Th, and Y across the boundary imply diffusive modification. We estimate the diffusivity of U, Th, and Y in uraninite at ca. 700 °C to be > 10-7 cm2 s-1. In contrast, Pb shows no distinctive concentration gradient across the core-rim boundary, implying that Pb has a much higher diffusivity in uraninite than U, Th, or Y. We estimate that Pb loss of as much as ca. 8.9% has occurred in the uraninite grains we analyzed by ID-TIMS

Geometric approach to non-relativistic Quantum Dynamics of mixed states

In this paper we propose a geometrization of the non-relativistic quantum mechanics for mixed states. Our geometric approach makes use of the Uhlmann's principal fibre bundle to describe the space of mixed states and as a novelty tool, to define a dynamic-dependent metric tensor on the principal manifold, such that the projection of the geodesic flow to the base manifold gives the temporal evolution predicted by the von Neumann equation. Using that approach we can describe every conserved quantum observable as a Killing vector field, and provide a geometric proof for the Poincare quantum recurrence in a physical system with finite energy levels.Comment: 19 pages, 1 figure. Minor corrections. Accepted to Journal of Mathematical Physic