Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions

Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying isomers are identified and described. Rocksalt ground states are common and appear at cluster sizes lower than in the corresponding neutral systems. The most salient features of the measured mobilities seem to be explained by arguments related to the changes of the compactness of the clusters as a function of size. The stability of the cluster ions against evaporation of a single alkali halide molecule shows variations that explain the enhanced stabilities found experimentally for cluster sizes n=4, 6, 9, and 13. Finally, the ionization energies and the orbital eigenvalue spectrum of two (NaI)_13Na+ isomers are calculated and shown to be a fingerprint of the structure.Comment: 8 pages plus 13 postscript figures, LaTeX. Accepted for publication in Phys, Rev. B; minor changes including a more complete comparison to pair potential result

Orbital-Free Molecular Dynamics Simulations of Melting in Na8 and Na20: Melting in Steps

The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employs an explicit electronic kinetic energy functional of the density, thus avoiding the use of one-particle orbitals. Several melting indicators are evaluated in order to determine the nature of the various transitions, and compared with other simulations. Both Na8 and Na20 melt over a wide temperature range. For Na8, a transition is observed to begin at approx. 110 K, between a rigid phase and a phase involving isomerizations between the different permutational isomers of the ground state structure. The ``liquid'' phase is completely established at approx. 220 K. For Na20, two transitions are observed: the first, at approx. 110 K, is associated with isomerization transitions between those permutational isomers of the ground state structure which are obtained by interchanging the positions of the surface-like atoms; the second, at approx. 160 K, involves a structural transition from the ground state isomer to a new set of isomers with the surface molten. The cluster is completely ``liquid'' at approx. 220 K.Comment: Revised version, accepted for publication in J. Chem. Phys. The changes include longer simulations for the Na20 microcluster, a more complete comparison to previous theoretical results, and the discussion of some technical details of the method applie

Location of franchises and large retail chains following the Great Recession. The case of the city of Zaragoza (Spain)

The current retail activity model is rapidly evolving, in order to adapt to consumer changes. For a long time, shopping centres have stood out as the most attractive model. However, the implementation of franchises and large commercial chains in cities is transforming the uses of urban space and configuring new spatial relationships. The city of Saragossa serves as a case study

Outflows of hot molecular gas in ultra-luminous infra-red galaxies mapped with VLT-SINFONI

We present the detection and morphological characterization of hot molecular gas outflows in nearby ultra-luminous infrared galaxies, using the near-IR integral-field spectrograph SINFONI on the VLT. We detect outflows observed in the 2.12 micron H$_{2}$ 1-0 S(1) line for three out of four ULIRGs analyzed; IRAS 12112+0305, 14348-1447, and 22491-1808. The outflows are mapped on scales of 0.7-1.6 kpc, show typical outflow velocities of 300-500 km/s, and appear to originate from the nuclear region. The outflows comprise hot molecular gas masses of ~6-8x10$^3$ M(sun). Assuming a hot-to-cold molecular gas mass ratio of 6x10$^{-5}$, as found in nearby luminous IR galaxies, the total (hot+cold) molecular gas mass in these outflows is expected to be ~1x10$^{8}$ M(sun). This translates into molecular mass outflow rates of ~30-85 M(sun)/yr, which is a factor of a few lower than the star formation rate in these ULIRGs. In addition, most of the outflowing molecular gas does not reach the escape velocity of these merger systems, which implies that the bulk of the outflowing molecular gas is re-distributed within the system and thus remains available for future star formation. The fastest H$_{2}$ outflow is seen in the Compton-thick AGN of IRAS 14348-1447, reaching a maximum outflow velocity of ~900 km/s. Another ULIRG, IRAS 17208-0014, shows asymmetric H$_{2}$ line profiles different from the outflows seen in the other three ULIRGs. We discuss several alternative explanations for its line asymmetries, including a very gentle galactic wind, internal gas dynamics, low-velocity gas outside the disk, or two superposed gas disks. We do not detect the hot molecular counterpart to the outflow previously detected in CO(2-1) in IRAS 17208-0014, but we note that our SINFONI data are not sensitive enough to detect this outflow if it has a small hot-to-cold molecular gas mass ratio of < 9x10$^{-6}$.Comment: Accepted for publication in A&A (11 pages, 10 figures

Dental Treatment under General Anesthesia in Healthy and Medically Compromised/Developmentally Disabled Children: A Comparative Study

Aim: To compare the type, number of procedures and working time of dental treatment provided under dental general anesthesia (DGA) in healthy and medically compromised/developmentally disabled children (MCDD children). Design: This cross-sectional prospective study involved 80 children divided into two groups of 40 children each. Group 1 consisted of healthy and Group 2 consisted of MCDD children. Results: Healthy children needed more working time than MCDD children, the means being 161±7.9 and 84±5.7 minutes, respectively (P= 0.0001). Operative dentistry and endodontic treatments showed a significant statistical difference (P= 0.0001). The means of procedures were 17±5.0 for healthy children and 11±4.8 for MCDD children (P= 0.0001). Conclusions: Healthy children needed more extensive dental treatment than MCDD children under DGA. The information from this sample of Mexican children could be used as reference for determining trends both within a facility as well as in comparing facilities in cross-population studies

ALMA polarimetry measures magnetically aligned dust grains in the torus of NGC 1068

The obscuring structure surrounding active galactic nuclei (AGN) can be explained as a dust and gas flow cycle that fundamentally connects the AGN with their host galaxies. This structure is believed to be associated with dusty winds driven by radiation pressure. However, the role of magnetic fields, which are invoked in almost all models for accretion onto a supermassive black hole and outflows, is not thoroughly studied. Here we report the first detection of polarized thermal emission by means of magnetically aligned dust grains in the dusty torus of NGC 1068 using ALMA Cycle 4 polarimetric dust continuum observations ($0.07"$, $4.2$ pc; 348.5 GHz, $860$ $\mu$m). The polarized torus has an asymmetric variation across the equatorial axis with a peak polarization of $3.7\pm0.5$\% and position angle of $109\pm2^{\circ}$ (B-vector) at $\sim8$ pc east from the core. We compute synthetic polarimetric observations of magnetically aligned dust grains assuming a toroidal magnetic field and homogeneous grain alignment. We conclude that the measured 860 $\mu$m continuum polarization arises from magnetically aligned dust grains in an optically thin region of the torus. The asymmetric polarization across the equatorial axis of the torus arises from 1) an inhomogeneous optical depth, and 2) a variation of the velocity dispersion, i.e. variation of the magnetic field turbulence at sub-pc scales, from the eastern to the western region of the torus. These observations and modeling constrain the torus properties beyond spectral energy distribution results. This study strongly supports that magnetic fields up to a few pc contribute to the accretion flow onto the active nuclei.Comment: 19 pages, 11 figures (Accepted for Publication to ApJ