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Notizen: The results of canonical ensemble molecular dynamics simulations of mixtures of equisized Stockmayer and polarizable Lennard-Jones fluids are reported. The excess free energy of mixing shows a decrease with increasing polarizability reflecting an increased miscibility. For sufficiently large values of the polarizability, the miscibility gap, observed previously for mixtures of nonpolarizable Lennard-Jones and Stockmayer fluids, is shown to disappear. The results can be explained qualitatively with perturbation theory. The structure and orientational correlation functions of the mixture are discussed. The marked increase in local ordering at low concentrations of the polar component, so prominent in the nonpolarizable case, diminishes with increasing polarizability. As a result the asymmetry of excess properties with respect to composition becomes less pronounced.

Notizen: Abstract Zirconolite, aeschynite-(Ce), titanite and apatite have been found as minor or accessory minerals in a Ti-rich (TiO2=2.1–4.5 wt.%) hydrothermal vein occurring in dolomite marbles at the contact with a tonalite intrusion of the Tertiary Adamello batholith (northern Italy). The vein consists of four distinct mineral zones, comprising from margin to center: (1) forsterite+calcite, (2) pargasite+calcite+titanite+sulfides, (3) phlogopite +calcite+titanite+sulfides, and (4) titanian clinohumite +spinel+calcite+sulfides. Zirconolite occurs in two vein zones only: in the phlogopite zone it is invariably anhedral, often corroded, and exhibits complex chemical zonation patterns. In the titanian clinohumite zone zirconolite is idiomorphic and characterized by a pronounced discontinous chemical zoning, but shows no evidence of corrosion. The considerable compositional variation observed for zirconolite (in wt.%: ∑(REE2O3)=0.74–16.8, UO2=0.59–24.0, ThO2=0.67–17.1) is due to the zoning, and may be attributed to four major substitutions described by the exchange vectors: 1. (Th, U) (Mg, Fe2+) Ca-1 Ti-1 2. REE Al Ca-1 Ti-1 3. REE Fe2+ (Nb, Ta) Ca-1 Ti-1 4. Hf Zr-1 Exchange vector (2) is effective at total REE2O3 contents up to approximately 5 wt.%, whereas vector (3) is operating at higher concentrations. Both titanite and aeschynite-(Ce) exhibit, like zirconolite, complex chemical zonation patterns which document that the trace element content of the metasomatic fluid was variable during the vein-forming process. As indicated by thermodynamic analysis of the phase assemblages, the vein zones containing the REE-bearing minerals formed at 500–600°C (Ptotal≈2 kbar) from a reducing fluid rich in H2S, HCl°, HF° and phosphorus, but relatively poor in CO2(XCO 2 ≈0.2). Geochemical and isotopic data are consistent with the interpretation of the fluid as being derived from the nearby tonalite intrusion. The abundance of idiomorphic fluor-apatite as well as textural relations between apatite, the other REE-bearing minerals and the fluorine-bearing hydrous silicates suggest F- and PO 4 3- to be the most likely ligands for complexing REE, Ti, Zr and other high-field-strength elements in the veinforming fluid. The corrosive features observed for zirconolite demonstrate that hydrothermal fluids are able to dissolve zirconolite, which is one of the main components of SYNROC-C, the most promising disposal option for high-level nuclear waste. Therefore, immobilization of radioactive waste in zirconolite can be guaranteed only if an effective sealing material prevents any hydrothermal fluid from access to the final disposal site.

Notizen: Summary The N1303K mutation was identified in the second nucleotide binding fold of the cystic fibrosis (CF) gene last year. We have gathered data from laboratories throughout Europe and the United States of America in order to estimate its frequency and to attempt to characterise the clinical manifestations of this mutation. N1303K, identified on 216 of nearly 15000 CF chromosomes tested, accounts for 1.5% of all CF chromosomes. The frequency of the N1303K allele varies significantly between countries and ethnic groups, being more common in Southern than in Northern Europe. This variation is independent of the AF508 allele. It was not found on UK Asian, American Black or Australian chromosomes. N1303K is associated with four different linked marker haplotypes for the polymorphic markers XV-2c, KM.19 and pMP6d-9. Ten patients are homozygous for this mutation, whereas 106 of the remainder carry one of 12 known CF mutations in the other CF allele. We classify N1303K as a “severe” mutation with respect to the pancreas, but can find no correlation between this mutation, in either the homozygous or heterozygous state, and the severity of lung disease.