Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys of graphene and boron nitride (BN), we consider here engineering the electronic structure and bandgap of C2xB1−xN1−x alloys via both compositional and configurational modification. We start from the BN end-member, which already has a large bandgap, and then show that (a) the bandgap can in principle be reduced to about 2 eV with moderate substitution of C (x < 0.25); and (b) the electronic structure of C2xB1−xN1−x can be further tuned not only with composition x, but also with the configuration adopted by C substituents in the BN matrix. Our analysis, based on accurate screened hybrid functional calculations, provides a clear understanding of the correlation found between the bandgap and the level of aggregation of C atoms: the bandgap decreases most when the C atoms are maximally isolated, and increases with aggregation of C atoms due to the formation of bonding and anti-bonding bands associated with hybridization of occupied and empty defect states. We determine the location of valence and conduction band edges relative to vacuum and discuss the implications on the potential use of 2D C2xB1−xN1−x alloys in photocatalytic applications. Finally, we assess the thermodynamic limitations on the formation of these alloys using a cluster expansion model derived from first-principles.

Benchmarking 2D hydraulic models for urban flooding

This paper describes benchmark testing of six two-dimensional (2D) hydraulic models (DIVAST, DIVASTTVD, TUFLOW, JFLOW, TRENT and LISFLOOD-FP) in terms of their ability to simulate surface flows in a densely urbanised area. The models are applied to a 1·0 km × 0·4 km urban catchment within the city of Glasgow, Scotland, UK, and are used to simulate a flood event that occurred at this site on 30 July 2002. An identical numerical grid describing the underlying topography is constructed for each model, using a combination of airborne laser altimetry (LiDAR) fused with digital map data, and used to run a benchmark simulation. Two numerical experiments were then conducted to test the response of each model to topographic error and uncertainty over friction parameterisation. While all the models tested produce plausible results, subtle differences between particular groups of codes give considerable insight into both the practice and science of urban hydraulic modelling. In particular, the results show that the terrain data available from modern LiDAR systems are sufficiently accurate and resolved for simulating urban flows, but such data need to be fused with digital map data of building topology and land use to gain maximum benefit from the information contained therein. When such terrain data are available, uncertainty in friction parameters becomes a more dominant factor than topographic error for typical problems. The simulations also show that flows in urban environments are characterised by numerous transitions to supercritical flow and numerical shocks. However, the effects of these are localised and they do not appear to affect overall wave propagation. In contrast, inertia terms are shown to be important in this particular case, but the specific characteristics of the test site may mean that this does not hold more generally.

Impact of mass lumping on gravity and Rossby waves in 2D finite-element shallow-water models

The goal of this study is to evaluate the effect of mass lumping on the dispersion properties of four finite-element velocity/surface-elevation pairs that are used to approximate the linear shallow-water equations. For each pair, the dispersion relation, obtained using the mass lumping technique, is computed and analysed for both gravity and Rossby waves. The dispersion relations are compared with those obtained for the consistent schemes (without lumping) and the continuous case. The P0-P1, RT0 and P-P1 pairs are shown to preserve good dispersive properties when the mass matrix is lumped. Test problems to simulate fast gravity and slow Rossby waves are in good agreement with the analytical results.

Factors affecting distribution and mobility of trace elements (Cu, Pb, Zn) in a perennial grapevine (Vitis vinifera L.) in the Champagne region of France

Soil and Vitis vinifera L (coarse and fine roots, leaves, berries) concentration and geochemical partitioning of Cu, Pb and Zn were determined in a contaminated calcareous Champagne plot to assess their mobility and transfer. Accumulation ratios in roots remained low (0.1-0.4 for Cu and Zn, <0.05 for Pb). Differences between elements resulted from vegetation uptake strategy and soil partitioning. Copper, significantly associated with the oxidisable fraction (27.8%), and Zn with the acid soluble fraction (33.3%), could be mobilised by rhizosphere acidification and oxidisation, unlike Pb, essentially contained in the reducible fraction (72.4%). Roots should not be considered as a whole since the more reactive fine roots showed higher accumulation ratios than coarse ones. More sensitive response of fine roots, lack of correlation between chemical extraction results and vegetation concentrations, and very limited translocation to aerial parts showed that fine root concentrations should be used when assessing bioavailability. (C) 2008 Elsevier Ltd. All rights reserved.

The variation of solar wind correlation lengths over three solar cycles

We present the results of a study of solar wind velocity and magnetic field correlation lengths over the last 35 years. The correlation length of the magnetic field magnitude λ | B| increases on average by a factor of two at solar maxima compared to solar minima. The correlation lengths of the components of the magnetic field λ_{B_{XYZ}} and of the velocity λ_{V_{YZ}} do not show this change and have similar values, indicating a continual turbulent correlation length of around 1.4×106 km. We conclude that a linear relation between λ | B|, VB 2, and Kp suggests that the former is related to the total magnetic energy in the solar wind and an estimate of the average size of geoeffective structures, which is, in turn, proportional to VB 2. By looking at the distribution of daily correlation lengths we show that the solar minimum values of λ | B| correspond to the turbulent outer scale. A tail of larger λ | B| values is present at solar maximum causing the increase in mean value.