SrZrO3-based proton conducting materials with La additions

The behaviour of La-containing strontium zirconate based ceramics is revised. La additions contribute to improve the sinterability of these materials, but transport properties are also affected. Sr_1−xLa_xZrO_3+δ show some unusual changes in transport properties when samples are exposed to H₂-containing atmospheres and then reoxidized. Nevertheless, the transport properties of (Sr,La)(Zr,Y)O_3−δ, are still mainly dependent on Y additions, at least for cases when the fraction of Y exceeds the fraction of La. In addition, lanthanum causes significant changes in lattice parameters. A combination of conductivity measurements in different atmospheres, ion blocking experiments, and emf measurements has been used to demonstrate that electron hole conductivity increases with temperature, and the protonic contribution drops. The transport properties at temperatures lower than about 800 °C might be affected by structural changes. Paper presented at the 2nd Euroconference on Solid State Ionics, Funchal, Madeira, Portugal, Sept. 10–16, 1995     

Theoretical study of cyclization of 2′-hydroxychalcone

The isomerization mechanism of 2′(OH)chalcone (1) in flavanone (2) was studied. The calculations were performed with the semiempirical method AM1, using totally optimized molecular geometries. A 6-step mechanism including several equilibrium states was proposed. It was concluded that: (a) At the conformational equilibrium of 1 there could be 43.9% of s-cis conformer; (b) The acid dissociation of 1 trans-s-trans is considerable; (c) The E_E, ΔH_f and net charges show that the rotation of ring A of 1 and the formation of ring C of 2 occurs without greater impairments; (d) Although the keto structure is the most stable one, the enolate of 2 is present in the reaction medium; (e) The conversion of enol of 2 in the keto form would be the limiting step of the analyzed isomerization rate.     

An embedded atom method study of the equilibrium shapes of small platinum and palladium clusters

The embedded atom method (EAM) was used to determine the equilibrium shapes of small platinum and palladium clusters (N=5–60 atoms). The stability of various polyhedral symmetries was performed at 0K. A search for the presence of any other lower energy structures was also carried out. Pt clusters reconstructed to lower energy clusters even at the magic numbers. Pd also reconstructed to lower energy structures except at the magic number sizes where the icosahedron was found to be the most stable.     

Turbulence modelling of the shear layers in the trailing edge region of a modern rear-loaded airfoil at incidence

After carefull analysis in a turbulent zero-pressure gradient flow, various simple algebraic turbulence models were applied to the almost separated flow on the upperside of an airfoil at incidence. The Johnson-King and Horton non-equilibrium (or rate equation) models give clearly improved results.