Dynamical analysis of the cluster pair: A3407 + A3408

We carried out a dynamical study of the galaxy cluster pair A3407 \& A3408 based on a spectroscopic survey obtained with the 4 meter Blanco telescope at the CTIO, plus 6dF data, and ROSAT All-Sky-Survey. The sample consists of 122 member galaxies brighter than $m_R=20$. Our main goal is to probe the galaxy dynamics in this field and verify if the sample constitutes a single galaxy system or corresponds to an ongoing merging process. Statistical tests were applied to clusters members showing that both the composite system A3407 + A3408 as well as each individual cluster have Gaussian velocity distribution. A velocity gradient of $\sim 847\pm 114$ $\rm km\;s^{-1}$ was identified around the principal axis of the projected distribution of galaxies, indicating that the global field may be rotating. Applying the KMM algorithm to the distribution of galaxies we found that the solution with two clusters is better than the single unit solution at the 99\% c.l. This is consistent with the X-ray distribution around this field, which shows no common X-ray halo involving A3407 and A3408. We also estimated virial masses and applied a two-body model to probe the dynamics of the pair. The more likely scenario is that in which the pair is gravitationally bound and probably experiences a collapse phase, with the cluster cores crossing in less than $\sim$1 $h^{-1}$ Gyr, a pre-merger scenario. The complex X-ray morphology, the gas temperature, and some signs of galaxy evolution in A3408 suggests a post-merger scenario, with cores having crossed each other $\sim 1.65 h^{-1}$Gyr ago, as an alternative solution.Comment: 17 pages, 12 figures, submitted to MNRAS, accepted 2016 May 9. Received 2016 May 9; in original form 2016 April 1

GeMs/GSAOI observations of La Serena 94: an old and far open cluster inside the solar circle

Physical properties were derived for the candidate open cluster La Serena 94, recently unveiled by the VVV collaboration. Thanks to the exquisite angular resolution provided by GeMS/GSAOI, we could characterize this system in detail, for the first time, with deep photometry in JHK$_{s}$ - bands. Decontaminated JHK$_{s}$ diagrams reach about 5 mag below the cluster turnoff in H. The locus of red clump giants in the colour - colour diagram, together with an extinction law, was used to obtain an average extinction of $A_V =14.18 \pm 0.71$. The same stars were considered as standard - candles to derive the cluster distance, $8.5 \pm 1.0$ kpc. Isochrones were matched to the cluster colour - magnitude diagrams to determine its age, $\log{t(yr)}=9.12\pm 0.06$, and metallicity, $Z=0.02\pm0.01$. A core radius of $r_{c}=0.51\pm 0.04$ pc was found by fitting King models to the radial density profile. By adding up the visible stellar mass to an extrapolated mass function, the cluster mass was estimated as $M=(2.65\pm0.57) \times 10^3$ M$_{\odot}$, consistent with an integrated magnitude of $M_{K}=-5.82\pm0.16$ and a tidal radius of $r_{t}=17.2\pm2.1$ pc. The overall characteristics of La Serena 94 confirm that it is an old open cluster located in the Crux spiral arm towards the fourth Galactic quadrant and distant $7.30\pm 0.49$ kpc from the Galactic centre. The cluster distorted structure, mass segregation and age indicate that it is a dynamically evolved stellar system.Comment: 16 pages, 24 figures, 2 Tables, accepted by MNRAS; corrected typo

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One significant shortcoming is the inadequate treatment of weak van der Waals (vdW) interactions, which are crucial for layered materials. Here we assess the performance of various vdW-inclusive DFT approaches for predicting the structure and voltage of layered electroactive materials for Li-ion batteries, considering a set of 20 different compounds. We find that the so-called optB86b-vdW density functional improves the agreement with experimental data, closely followed by the latest generation of dispersion correction methods. These approaches yield average relative errors for the structural parameters smaller than 3 %. The average deviations for redox potentials are below 0.15 V. Looking ahead, this study identifies accurate methods for Li-ion vdW bound systems, providing enhanced predictive power to DFT-assisted design for developing new types of electroactive materials in general.MINECO MTM2013-46553-C3-1-P MINECO ENE2016-81020-

Detection of the Ammonium Ion in Space

We report on the detection of a narrow feature at 262816.73 MHz towards Orion and the cold prestellar core B1-bS, that we attribute to the 1(0)-0(0) line of the deuterated Ammonium ion, NH3D+. The observations were performed with the IRAM 30m radio telescope. The carrier has to be a light molecular species as it is the only feature detected over 3.6 GHz of bandwidth. The hyperfine structure is not resolved indicating a very low value for the electric quadrupolar coupling constant of Nitrogen which is expected for NH3D+ as the electric field over the N nucleus is practically zero. Moreover, the feature is right at the predicted frequency for the 1(0)-0(0) transition of the Ammonium ion, 262817(6) MHz (3sigma), using rotational constants derived from new infrared data obtained in our laboratory in Madrid. The estimated column density is 1.1(0.2)e12 cm-2. Assuming a deuterium enhancement similar to that of NH2D, we derive N(NH4+) sim 2.6e13 cm-2, i.e., an abundance for Ammonium of a few 1e(-11).Comment: Accepted for publication in the Astrophysical Journal Letters 04 June 201

Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field

Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion in NaxFePO4 (0 < x < 1). Here we use an advanced simulation technique, Randomized Shell Mass Generalized Shadow Hybrid Monte Carlo Method (RSM-GSHMC) in combination with a specifically developed force field for describing NaxFePO4 over the whole range of sodium compositions, to thoroughly examine Na+ diffusion in this material. We reveal a novel mechanism through which Na+/Fe2+ antisite defect formation halts transport of Na+ in the main diffusion direction [010], while simultaneously activating diffusion in the [001] channels. A similar mechanism was reported for Li+ in LiFePO4, suggesting that a transition from one- to two-dimensional diffusion prompted by antisite defect formation is common to olivine structures, in general.MTM2013-46553-C3-1-P ENE2016-81020-R SGI/IZO-SGIker UPV/EHU i2BASQUE academic network Barcelona Supercomputer Cente