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

Influence of exogenous enzymes in presence of Salix babylonica extract on digestibility, microbial protein synthesis and performance of lambs fed maize silage

In Mexico, there are native trees that can be used as an alternative feed when forages are scarce and of poor quality in the dry season (Palma et al. 1995). However, the use of plants or their extracts as feed additives is restricted by their secondary compound content (Salem et al. 2014c): although the ideal concentrations can modify and support the utilization of nutrients in the rumen (Salem et al. 2014a, b, c), an inverse relationship between secondary compound concentration and animal performance has been observed (Vasta & Luciano 2011; Salem et al. 2011a, 2013).Sixteen Suffolk lambs with 29 ± 2·0 kg body weight were housed in individual cages for 60 days and allotted to four treatments in a completely randomized design to determine the effect of administration of Salix babylonica (SB) extract and/or exogenous enzymes (ZADO®) on lamb performance. Lambs were fed with 300 g/kg concentrate (160 g crude protein (CP)/kg, 13·4 MJ metabolizable energy (ME)/kg dry matter (DM)) and 700 g/kg maize silage (80 g/kg CP, 11·7 MJ ME/kg DM) as a basal diet (control). Another three treatments were tested; the SB extract was administered at 30 ml/day (SB) and exogenous enzymes ZADO® (i.e. an exogenous enzyme cocktail in a powder form) directly fed at 10 g/day (EZ), while the last treatment contained ZADO® at 10 g/day + SB extract at 30 ml/day (EZSB). Lambs of the treatment EZSB had the greatest average daily weight gain (ADG) and feed conversion throughout the period of the experiment. However, during the first 30 days SB was more effective for ADG than EZ and vice versa during the last 30 days of the experiment.Water consumption was greater for SB, followed by EZ and EZSB compared to the control. Intakes ofDMand organicmatter (OM) were the highest in EZSB followed by EZ, which had the greatest neutral detergent fibre, acid detergent fibre (ADF) and nitrogen (N) intakes. The EZSB treatment had the greatest DM and OM digestibilities compared to the other treatments; however, SB had the greatest ADF digestibility. Combination of EZ and SB had the best N balance. Allantoin, total purine derivatives (PD), allantoin : -creatinine ratio, and PD: creatinine ratio were increased in EZSB compared to the other treatments. However, EZ supplementation increased uric acid concentration, whereas the microbial N (g N/day) and metabolizable protein (g N/day) were increased in EZSB versus the other treatments. It can be concluded that addition of 10 g ZADO® in combination with S. babylonica extract at 30 ml/day in the diet of lambs increased feed intake, nutrient digestibility and daily gain, with a positive impact on the use of N and microbial protein synthesis

Near-Infrared Polarimetric Adaptive Optics Observations of NGC 1068: A torus created by a hydromagnetic outflow wind

We present J' and K' imaging linear polarimetric adaptive optics observations of NGC 1068 using MMT-Pol on the 6.5-m MMT. These observations allow us to study the torus from a magnetohydrodynamical (MHD) framework. In a 0.5" (30 pc) aperture at K', we find that polarisation arising from the passage of radiation from the inner edge of the torus through magnetically aligned dust grains in the clumps is the dominant polarisation mechanism, with an intrinsic polarisation of 7.0%$\pm$2.2%. This result yields a torus magnetic field strength in the range of 4$-$82 mG through paramagnetic alignment, and 139$^{+11}_{-20}$ mG through the Chandrasekhar-Fermi method. The measured position angle (P.A.) of polarisation at K$'$ is found to be similar to the P.A. of the obscuring dusty component at few parsec scales using infrared interferometric techniques. We show that the constant component of the magnetic field is responsible for the alignment of the dust grains, and aligned with the torus axis onto the plane of the sky. Adopting this magnetic field configuration and the physical conditions of the clumps in the MHD outflow wind model, we estimate a mass outflow rate $\le$0.17 M$_{\odot}$ yr$^{-1}$ at 0.4 pc from the central engine for those clumps showing near-infrared dichroism. The models used were able to create the torus in a timescale of $\geq$10$^{5}$ yr with a rotational velocity of $\leq$1228 km s$^{-1}$ at 0.4 pc. We conclude that the evolution, morphology and kinematics of the torus in NGC 1068 can be explained within a MHD framework.Comment: 14 pages, 4 figures, Accepted by MNRA

Boron in Very Metal-Poor Stars

We have observed the B I 2497 A line to derive the boron abundances of two very metal-poor stars selected to help in tracing the origin and evolution of this element in the early Galaxy: BD +23 3130 and HD 84937. The observations were conducted using the Goddard High Resolution Spectrograph on board the Hubble Space Telescope. A very detailed abundance analysis via spectral synthesis has been carried out for these two stars, as well as for two other metal-poor objects with published spectra, using both Kurucz and OSMARCS model photospheres, and taking into account consistently the NLTE effects on the line formation. We have also re-assessed all published boron abundances of old disk and halo unevolved stars. Our analysis shows that the combination of high effective temperature (Teff > 6000 K, for which boron is mainly ionized) and low metallicity ([Fe/H]<-1) makes it difficult to obtain accurate estimates of boron abundances from the B I 2497 A line. This is the case of HD 84937 and three other published objects (including two stars with [Fe/H] ~ -3), for which only upper limits can be established. BD +23 3130, with [Fe/H] ~ -2.9 and logN(B)_NLTE=0.05+/-0.30, appears then as the most metal-poor star for which a firm measurement of the boron abundance presently exists. The evolution of the boron abundance with metallicity that emerges from the seven remaining stars with Teff < 6000 K and [Fe/H]<-1, for which beryllium abundances were derived using the same stellar parameters, shows a linear increase with a slope ~ 1. Furthermore, the B/Be ratio found is constant at a value ~ 20 for stars in the range -3<[Fe/H]<-1. These results point to spallation reactions of ambient protons and alpha particles with energetic particles enriched in CNO as the origin of boron and beryllium in halo stars.Comment: 38 pages, 11 Encapsulated Postscript figures (included), uses aaspp4.sty. Accepted for publication in The Astrophysical Journal. The preprint is also available at: http://www.iac.es/publicaciones/preprints.htm