Resolution correction for surface X-ray diffraction at high beam exit angles

Owing to the two-dimensional periodicity of a superstructure on the crystal surface, the intensity in reciprocal space is continuously distributed along rods normal to the sample surface. The analysis of rod scans in surface X-ray diffraction provides information about the structure parameters normal to the sample surface. For high resolution to be achieved, the measurements must extend to momentum transfers q that are as large as possible. At large exit angles, the conventional Lorentz factor must be modified to take account of the finite aperture of the detector and the continuous intensity along the lattice rod. For two types of Z-axis diffractometer used in surface X-ray crystallography, an analytical expression for the resolution correction of rod-scan intensity data has been developed. It takes into account an anisotropic detector resolution T(, ), the finite width of the diffracted beam and the primary-beam divergence parallel to the sample surface, . The calculation of the convolution functions is simplified by a projection onto the q = 0 plane. The effects of different detector settings and the influences of the primary-beam divergence and the sample quality on the measured intensity are demonstrated for several examples

Nitrate reduction in geologically heterogeneous catchments:a framework for assessing the scale of predictive capability of hydrological models

International audienceIn order to fulfil the requirements of the EU Water Framework Directive nitrate load from agricultural areas to surface water in Denmark needs to be reduced by about 40%. The regulations imposed until now have been uniform, i.e. the same restrictions for all areas independent of the subsurface conditions. Studies have shown that on a national basis about 2/3 of the nitrate leaching from the root zone is reduced naturally, through denitrification, in the subsurface before reaching the streams. Therefore, it is more cost-effective to identify robust areas, where nitrate leaching through the root zone is reduced in the saturated zone before reaching the streams, and vulnerable areas, where no subsurface reduction takes place, and then only impose regulations/restrictions on the vulnerable areas. Distributed hydrological models can make predictions at grid scale, i.e. at much smaller scale than the entire catchment. However, as distributed models often do not include local scale hydrogeological heterogeneities, they are typically not able to make accurate predictions at scales smaller than they are calibrated. We present a framework for assessing nitrate reduction in the subsurface and for assessing at which spatial scales modelling tools have predictive capabilities. A new instrument has been developed for airborne geophysical measurements, Mini-SkyTEM, dedicated to identifying geological structures and heterogeneities with horizontal and lateral resolutions of 30-50 m and 2 in, respectively, in the upper 30 m. The geological heterogeneity and uncertainty are further analysed by use of the geostatistical software TProGS by generating stochastic geological realisations that are soft conditioned against the geophysical data. Finally, the flow paths within the catchment are simulated by use of the MIKE SHE hydrological modelling system for each of the geological models generated by TProGS and the prediction uncertainty is characterised by the variance between the predictions of the different models. (C) 2013 Elsevier B.V. All rights reserved