Towards a black‐box for biological EXAFS data analysis. II. Automatic BioXAS Refinement and Analysis (ABRA)

In biological systems, X‐ray absorption spectroscopy (XAS) can determine structural details of metal binding sites with high resolution. Here a method enabling an automated analysis of the corresponding EXAFS data is presented, utilizing in addition to least‐squares refinement the prior knowledge about structural details and important fit parameters. A metal binding motif is characterized by the type of donor atoms and their bond lengths. These fit results are compared by bond valance sum analysis and target distances with established structures of metal binding sites. Other parameters such as the Debye–Waller factor and shift of the Fermi energy provide further insights into the quality of a fit. The introduction of mathematical criteria, their combination and calibration allows an automated analysis of XAS data as demonstrated for a number of examples. This presents a starting point for future applications to all kinds of systems studied by XAS and allows the algorithm to be transferred to data analysis in other fields.     

XANES speciation of mercury in three mining districts – Almadén,Asturias (Spain), Idria (Slovenia)

The mobility, bioavailability and toxicity of mercury in the environment strongly depend on the chemical species in which it is present in soil, sediments, water or air. In mining districts, differences in mobility and bioavailability of mercury mainly arise from the different type of mineralization and ore processing. In this work, synchrotron‐based X‐ray absorption near‐edge spectroscopy (XANES) has been taken advantage of to study the speciation of mercury in geological samples from three of the largest European mercury mining districts: Almadén (Spain), Idria (Slovenia) and Asturias (Spain). XANES has been complemented with a single extraction protocol for the determination of Hg mobility. Ore, calcines, dump material, soil, sediment and suspended particles from the three sites have been considered in the study. In the three sites, rather insoluble sulfide compounds (cinnabar and metacinnabar) were found to predominate. Minor amounts of more soluble mercury compounds (chlorides and sulfates) were also identified in some samples. Single extraction procedures have put forward a strong dependence of the mobility with the concentration of chlorides and sulfates. Differences in efficiency of roasting furnaces from the three sites have been found.     

锡汞齐工艺中Hg对铜镜的影响

采用X射线衍射、扫描电镜等实验手段,对涂抹锡汞齐的青铜样品进行分析,讨论Hg在铜镜表面处理过程中可能会产生的作用,证明铜镜中Hg并不能完全挥发,残留的Hg在铜镜中会不断扩散,最终使铜镜表面逐渐模糊,不能用于映照。     

An efficient low‐dissipative WENO filter scheme

This paper presents a simple and efficient procedure developed for tracing discontinuities in flow fields. Numerical experiments are carried out to test the new sensor coupled with the associated nonlinear WENO dissipation filter developed to suppress the numerical dissipation. The tests show that, for a problem containing shocks and vortices, the implementation of the new sensor and an optimized WENO scheme can obtain a stable and highly resolved solution. The numerical experiments demonstrated that the new filter scheme performs efficiently both in parallel and serial running for one‐dimensional inviscid flow problems. Direct numerical simulation of a Mach 5 turbulent boundary layer over a flat plate was carried out to demonstrate the applicability of the scheme to the DNS practices. Copyright © 2011 John Wiley & Sons, Ltd.     

High‐order implicit time integration for unsteady incompressible flows

The spatial discretization of unsteady incompressible Navier–Stokes equations is stated as a system of differential algebraic equations, corresponding to the conservation of momentum equation plus the constraint due to the incompressibility condition. Asymptotic stability of Runge–Kutta and Rosenbrock methods applied to the solution of the resulting index‐2 differential algebraic equations system is analyzed. A critical comparison of Rosenbrock, semi‐implicit, and fully implicit Runge–Kutta methods is performed in terms of order of convergence and stability. Numerical examples, considering a discontinuous Galerkin formulation with piecewise solenoidal approximation, demonstrate the applicability of the approaches and compare their performance with classical methods for incompressible flows. Copyright © 2011 John Wiley & Sons, Ltd.