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- ItemDATAMAN: A global database of nitrous oxide and ammonia emission factors for excreta deposited by livestock and land-applied manure(Hoboken, NJ : Wiley, 2021) Beltran, Ignacio; van der Weerden, Tony J.; Alfaro, Marta A.; Amon, Barbara; de Klein, Cecile A. M.; Grace, Peter; Hafner, Sasha; Hassouna, Mélynda; Hutchings, Nicholas; Krol, Dominika J.; Leytem, April B.; Noble, Alasdair; Salazar, Francisco; Thorman, Rachel E.; Velthof, Gerard L.Nitrous oxide (N2 O), ammonia (NH3 ), and methane (CH4 ) emissions from the manure management chain of livestock production systems are important contributors to greenhouse gases (GHGs) and NH3 emitted by human activities. Several studies have evaluated manure-related emissions and associated key variables at regional, national, or continental scales. However, there have been few studies focusing on the drivers of these emissions using a global dataset. An international project was created (DATAMAN) to develop a global database on GHG and NH3 emissions from the manure management chain (housing, storage, and field) to identify key variables influencing emissions and ultimately to refine emission factors (EFs) for future national GHG inventories and NH3 emission reporting. This paper describes the "field" database that focuses on N2 O and NH3 EFs from land-applied manure and excreta deposited by grazing livestock. We collated relevant information (EFs, manure characteristics, soil properties, and climatic conditions) from published peer-reviewed research, conference papers, and existing databases. The database, containing 5,632 observations compiled from 184 studies, was relatively evenly split between N2 O and NH3 (56 and 44% of the EF values, respectively). The N2 O data were derived from studies conducted in 21 countries on five continents, with New Zealand, the United Kingdom, Kenya, and Brazil representing 86% of the data. The NH3 data originated from studies conducted in 17 countries on four continents, with the United Kingdom, Denmark, Canada, and The Netherlands representing 79% of the data. Wet temperate climates represented 90% of the total database. The DATAMAN field database is available at http://www.dataman.co.nz.
- ItemApplication of a model-based rainfall-runoff database as efficient tool for flood risk management(Chichester : John Wiley and Sons Ltd, 2013) Brocca, L.; Liersch, S.; Melone, F.; Moramarco, T.; Volk, M.A framework for a comprehensive synthetic rainfall-runoff database was developed to study catchment response to a variety of rainfall events. The framework supports effective flood risk assessment and management and implements simple approaches. It consists of three flexible components, a rainfall generator, a continuous rainfallrunoff model, and a database management system. The system was developed and tested at two gauged river sections along the upper Tiber River (central Italy). One of the main questions was to investigate how simple such approaches can be applied without impairing the quality of the results. The rainfall-runoff model was used to simulate runoff on the basis of a large number of rainfall events. The resulting rainfallrunoff database stores pre-simulated events classified on the basis of the rainfall amount, initial wetness conditions and initial discharge. The real-time operational forecasts follow an analogue method that does not need new model simulations. However, the forecasts are based on the simulation results available in the rainfall-runoff database (for the specific class to which the forecast belongs). Therefore, the database can be used as an effective tool to assess possible streamflow scenarios assuming different rainfall volumes for the following days. The application to the study site shows that magnitudes of real flood events were appropriately captured by the database. Further work should be dedicated to introduce a component for taking account of the actual temporal distribution of rainfall events into the stochastic rainfall generator and to the use of different rainfall-runoff models to enhance the usability of the proposed procedure.
- ItemThe Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies(London : Nature Publ. Group, 2015) Kirklin, Scott; Saal, James E.; Meredig, Bryce; Thompson, Alex; Doak, Jeff W.; Aykol, Muratahan; Rühl, Stephan; Wolverton, ChrisThe Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download. In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD.
- ItemComprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response(London : Nature Publishing Group, 2020) Xu, Q.; Zhang, Y.; Koepernik, K.; Shi, W.; van den Brink, J.; Felser, C.; Sun, Y.First-principles calculations have recently been used to develop comprehensive databases of nonmagnetic topological materials that are protected by time-reversal or crystalline symmetry. However, owing to the low symmetry requirement of Weyl points, a symmetry-based approach to identifying topological states cannot be applied to Weyl semimetals (WSMs). To date, WSMs with Weyl points in arbitrary positions are absent from the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near the Fermi level based on the experimental non-centrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In total, 46 Weyl semimetals were discovered to have nearly clean Fermi surfaces and Weyl points within 300 meV of the Fermi level. Nine of them are chiral structures which may exhibit the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and the giant shift current is explored. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.