Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study

The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron scattering data are available. A new kinetic energy functional, which fulfills a number of physically relevant conditions is employed, along with a local first principles pseudopotential. In addition to a comparison with experiment, we also compare our ab-initio results with those obtained from conventional molecular dynamics simulations using effective interionic pair potentials derived from second order pseudopotential perturbation theory.Comment: 15 pages, 12 figures, 2 tables, submitted to PR

Dynamical mean-field approach to materials with strong electronic correlations

We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the dynamical mean-field theory (DMFT). The application to four outstanding problems in this field is discussed: (i) we compute the full valence band structure of the charge-transfer insulator NiO by explicitly including the p-d hybridization, (ii) we explain the origin for the simultaneously occuring metal-insulator transition and collapse of the magnetic moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of plane-wave pseudopotentials which allows us to compute the orbital order and cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a general explanation for the appearance of kinks in the effective dispersion of correlated electrons in systems with a pronounced three-peak spectral function without having to resort to the coupling of electrons to bosonic excitations. These results provide a considerable progress in the fully microscopic investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for publication in the Special Topics volume "Cooperative Phenomena in Solids: Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom

Multicentre comparison of a diagnostic assay: Aquaporin-4 antibodies in neuromyelitis optica

Objective Antibodies to cell surface central nervous system proteins help to diagnose conditions which often respond to immunotherapies. The assessment of antibody assays needs to reflect their clinical utility. We report the results of a multicentre study of aquaporin (AQP) 4 antibody (AQP4-Ab) assays in neuromyelitis optica spectrum disorders (NMOSD). Methods Coded samples from patients with neuromyelitis optica (NMO) or NMOSD (101) and controls (92) were tested at 15 European diagnostic centres using 21 assays including live (n=3) or fixed cell-based assays (n=10), flow cytometry (n=4), immunohistochemistry (n=3) and ELISA (n=1). Results Results of tests on 92 controls identified 12assays as highly specific (0-1 false-positive results). 32 samples from 50 (64%) NMO sera and 34 from 51 (67%) NMOSD sera were positive on at least two of the 12 highly specific assays, leaving 35 patients with seronegative NMO/spectrum disorder (SD). On the basis of a combination of clinical phenotype and the highly specific assays, 66 AQP4-Ab seropositive samples were used to establish the sensitivities (51.5-100%) of all 21 assays. The specificities (85.8-100%) were based on 92 control samples and 35 seronegative NMO/SD patient samples. Conclusions The cell-based assays were most sensitive and specific overall, but immunohistochemistry or flow cytometry could be equally accurate in specialist centres. Since patients with AQP4-Ab negative NMO/SD require different management, the use of both appropriate control samples and defined seronegative NMOSD samples is essential to evaluate these assays in a clinically meaningful way. The process described here can be applied to the evaluation of other antibody assays in the newly evolving field of autoimmune neurology

Ecology of potential hosts of schistosomiasis in urban environments of Chaco, Argentina

Some of the Biomphalaria species living in Chaco, such as B. straminea and B. tenagophila, are natural transmitters of schistosomiasis in Brazil, while those of the genus Drepanotrema are not intermediate hosts of the disease. The aim of the present work was to analyze the importance of a selected set of environmental variables in explaining patterns of distributions and relative abundance of planorbid gastropod assemblages. The study sites were located in urban areas of Resistencia City, Chaco Province, and the environmental variables measured were substratum (macrophytes), water quality (pH, O2, nutrients, among others), as well as other gastropods (Ancylidae, Hydrobiidae and Ampullaridae). Seasonal samplings were carried out in four distinct environments. Thirty-one quantitative samples of gastropods and environmental variables were obtained. In canonical correspondence analysis (CCA), seven environmental variables were retained after a stepwise forward selection, from a total of 26, including [N-NH4+], O2%, and the macrophytes Eichhornia crassipes, Pistia stratiotes, Panicum elephantipes, Hydrocotyle ranunculoides and Canna glauca. They explained 62% of the variation in planorbid association. Canna glauca was the most significant variable, being positively correlated with all of the species of Drepanotrema. Axis I separates B. tenagophila from B. straminea, along a gradient related to increasing O 2% and P. elephantipes abundance, as well as decreasing [N-NH 4+] and P. stratiotes. Axis II separates D. lucidum, D. anatinum and D. cimex from the other planorbid species along a gradient associated with decreasing abundances of H. ranunculoides and C. glauca. Some common aquatic macrophytes, and to a lesser extent, dissolved oxygen and ammonium in water, may be useful indicators of favorable environmental conditions for potential intermediate hosts of schistosomiasis in Chaco Region.Fil:Ostrowski De Núñez, M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina