First-principles energetics of water: a many-body analysis

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

An integrated representation of the services provided by global water resources

Water is essential not only to maintain the livelihoods of human beings but also to sustain ecosystems. Over the last few decades several global assessments have reviewed current and future uses of water, and have offered potential solutions to a possible water crisis. However, these have tended to focus on water supply rather than on the range of demands for all water services (including those of ecosystems). In this paper, a holistic global view of water resources and the services they provide is presented, using Sankey diagrams as a visualisation tool. These diagrams provide a valuable addition to the spatial maps of other global assessments, as they track the sources, uses, services and sinks of water resources. They facilitate comparison of different water services, and highlight trade-offs amongst them. For example, they reveal how increasing the supply of water resources to one service (crop production) can generate a reduction in provision of other water services (e.g., to ecosystem maintenance). The potential impacts of efficiency improvements in the use of water are also highlighted; for example, reduction in soil evaporation from crop production through better farming practices, or the results of improved treatment and re-use of return flows leading to reduction of delivery to final sinks. This paper also outlines the measures needed to ensure sustainable water resource use and supply for multiple competing services in the future, and emphasises that integrated management of land and water resources is essential to achieve this goal. © 2013 Elsevier Ltd.

Use of axially graded burnable boron for hot-spot temperature reduction in a pressurized water reactor core

Shortly after the loading of a pressurized water reactor (PWR) core, the axial power distribution in fresh fuel has already attained the characteristic, almost flat shape, typical of burned fuel. At beginning of cycle (BOC), however, the axial distribution is centrally peaked. In assemblies hosting uniform burnable boron rods, this BOC peaking is even more pronounced. A reduction in the axial peaking is today often achieved by shortening the burnable boron rods by some 30 cm at each edge. It is shown that a two-zone grading of the boron rod leads, in a representative PWR cycle, to a reduction of the hot-spot temperature of approximately 70 °C, compared with the nongraded case. However, with a proper three-zone grading of the boron rod, an additional 20 °C may be cut off the hot-spot temperature. Further, with a slightly skewed application of this three-zone grading, an additional 50 °C may be cut off. The representative PWR cycle studied was cycle 11 of the Indian Point 2 station, with a simplification in the number of fuel types and in the burnup distribution. The analysis was based on a complete three-dimensional burnup calculation. The code system was ELCOS, with BOXER as an assembly code for the generation of burnup-dependent cross sections and SILWER as a three-dimensional core code with thermal-hydraulic feedback.