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

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

Stably stratified Taylor-Couette flows

Stably stratified Taylor–Couette flow has attracted much attention due to its relevance as a canonical example of the interplay among rotation, stable stratification, shear and container boundaries, as well as its potential applications in geophysics and astrophysics. In this article, we review the current knowledge on this topic, highlight unanswered questions and propose directions for future research. This article is part of the theme issue ‘Taylor–Couette and related flows on the centennial of Taylor’s seminal Philosophical Transactions paper (part 2)’.Postprint (author's final draft

Serum/plasma potassium monitoring using potentiometric point-of-care microanalyzers with improved ion selective electrodes

Different causes can trigger imbalances on homeostatic mechanisms between intracellular and extracellular compartments resulting in abnormal blood potassium concentrations (hypo or hyperkalemia). This can lead to serious consequences, even a life-threatening situation. Early diagnosis, treatment and follow-up are essential to minimize critical impacts in patients. Bedside determination of blood potassium is not accessible in all health care centers or in all emergency departments and far less common in this kind of centers in emerging countries. We have therefore proposed a portable, economic and long-lifetime potentiometric point-of-care (POC) analytical microsystem to deal with this question. It is a continuous flow microfluidic platform, made of cyclic olefin copolymer (COC), which combines microfluidics and a detection system based on the potentiometric technique containing a potassium selective electrode with a novel composition of polymeric membrane, which improves lifetime. Its size is smaller than a credit card and shows a linear range of Nernst calibration equation from 1 to 26 mM K+, a detection limit of 0.16 mM K+, a satisfactory repeatability and reproducibility, and an analysis frequency of 20 samples h−1, requiring only 25 μL as sample volume. Moreover, lifetime is as long as 9 months by intensive use. All these features comply with medical requirements. Human serum samples were analyzed with the developed device and the obtained results were compared with those provided by two methods: ICP-OES and another using ion selective electrodes. No significant differences were observed, demonstrating the suitability of the developed POC microanalyzer for bedside health applications