Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties

Based on a numerical ab initio study, we discuss a structure model for a broad boron sheet, which is the analog of a single graphite sheet, and the precursor of boron nanotubes. The sheet has linear chains of sp hybridized sigma bonds lying only along its armchair direction, a high stiffness, and anisotropic bonds properties. The puckering of the sheet is explained as a mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of the boron sheet lead to a two-dimensional reference lattice structure, which is rectangular rather than triangular. As a consequence the chiral angles of related boron nanotubes range from 0 to 90 degrees. Given the electronic properties of the boron sheets, we demonstrate that all of the related boron nanotubes are metallic, irrespective of their radius and chiral angle, and we also postulate the existence of helical currents in ideal chiral nanotubes. Furthermore, we show that the strain energy of boron nanotubes will depend on their radii, as well as on their chiral angles. This is a rather unique property among nanotubular systems, and it could be the basis of a different type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final, v3=minor corrections, v4=document slightly reworke

Boron Fullerenes: A First-Principles Study

A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made. We show that the most stable boron sheets are not necessarily precursors of very stable boron cages. Our finding is a step forward in the understanding of the structure of the recently produced boron nanotubes.Comment: 10 pages, 4 figures, 1 tabl

Convection-permitting fully coupled WRF-Hydro ensemble simulations in high mountain environment: impact of boundary layer- and lateral flow parameterizations on land–atmosphere interactions

Numerical climate models have been upgraded by the improved description of terrestrial hydrological processes across different scales. The goal of this study is to explore the role of terrestrial hydrological processes on land–atmosphere interactions within the context of modeling uncertainties related to model physics parameterization. The models applied are the Weather Research and Forecasting (WRF) model and its coupled hydrological modeling system WRF-Hydro, which depicts the lateral terrestrial hydrological processes and further allows their feedback to the atmosphere. We conducted convection-permitting simulations (3 km) over the Heihe River Basin in Northwest China for the period 2008–2010, and particularly focused on its upper reach area of complex high mountains. In order to account for the modeling uncertainties associated with model physics parameterization, an ensemble of simulations is generated by varying the planetary boundary layer (PBL) schemes. We embedded the fully three-dimensional atmospheric water tagging method in both WRF and WRF-Hydro for quantifying the strength of land–atmosphere interactions. The impact of PBL parameterization on land–atmosphere interactions is evaluated through its direct effect on vertical mixing. Results suggest that enabled lateral terrestrial flow in WRF-Hydro distinctly increases soil moisture and evapotranspiration near the surface in the high mountains, thereby modifies the atmospheric condition regardless of the applied PBL scheme. The local precipitation recycling ratio in the study area increases from 1.52 to 1.9% due to the description of lateral terrestrial flow, and such positive feedback processes are irrespective of the modeling variability caused by PBL parameterizations. This study highlights the non-negligible contribution of lateral terrestrial flow to local precipitation recycling, indicating the potential of the fully coupled modeling in land–atmosphere interactions research

Potential of the Coupled WRF/WRF-Hydro Modeling System for Flood Forecasting in the Ouémé River (West Africa)

Since the beginning of the 2000s, most of the West-African countries, particularly Benin, have experienced an increased frequency of extreme flood events. In this study, we focus on the case of the Ouémé river basin in Benin. To investigate flood events in this basin for early warning, the coupled atmosphere–hydrology model system WRF-Hydro is used, and analyzed for the period 2008–2010. Such a coupled model allows exploration of the contribution of atmospheric components into the flood event, and its ability to simulate and predict accurate streamflow. The potential of WRF-Hydro to correctly simulate streamflow in the Ouémé river basin is assessed by forcing the model with operational analysis datasets from the European Centre for Medium-Range Weather Forecasts (ECMWF). Atmospheric and land surface processes are resolved at a spatial resolution of 5 km. The additional surface and subsurface water flow routing are computed at a resolution of 500 m. Key parameters of the hydrological module of WRF-Hydro are calibrated offline and tested online with the coupled WRF-Hydro. The uncertainty of atmospheric modeling on coupled results is assessed with the stochastic kinetic energy backscatter scheme (SKEBS). WRF-Hydro is able to simulate the discharge in the Ouémé river in offline and fully coupled modes with a Kling–Gupta efficiency (KGE) around 0.70 and 0.76, respectively. In the fully coupled mode, the model captures the flood event that occurred in 2010. A stochastic perturbation ensemble of ten members for three rain seasons shows that the coupled model performance in terms of KGE ranges from 0.14 to 0.79. Additionally, an assessment of the soil moisture has been developed. This ability to realistically reproduce observed discharge in the Ouémé river basin demonstrates the potential of the coupled WRF-Hydro modeling system for future flood forecasting applications

Weighted maximal regularity estimates and solvability of non-smooth elliptic systems II

We continue the development, by reduction to a first order system for the conormal gradient, of $L^2$ \textit{a priori} estimates and solvability for boundary value problems of Dirichlet, regularity, Neumann type for divergence form second order, complex, elliptic systems. We work here on the unit ball and more generally its bi-Lipschitz images, assuming a Carleson condition as introduced by Dahlberg which measures the discrepancy of the coefficients to their boundary trace near the boundary. We sharpen our estimates by proving a general result concerning \textit{a priori} almost everywhere non-tangential convergence at the boundary. Also, compactness of the boundary yields more solvability results using Fredholm theory. Comparison between classes of solutions and uniqueness issues are discussed. As a consequence, we are able to solve a long standing regularity problem for real equations, which may not be true on the upper half-space, justifying \textit{a posteriori} a separate work on bounded domains.Comment: 76 pages, new abstract and few typos corrected. The second author has changed nam