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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Understanding the Temporal and Spatial Variability of New Generation Gridded TMYs

Presentation at ASHRAE about the spatial and temporal variability of gridded TMYs, discussing advanced GIS and Web services that allow for direct access to data, surface-based observations for thousands of stations, climate reanalysis data, and products derived from satellite data; new developments in NREL's solar databases based on both observed data and satellite-derived gridded data, status of TMY3 weather files, and NREL's plans for the next-generation TMY weather files; and also covers what is new and different in the Climatic Design Conditions Table in the 2013 ASHRAE Handbook of Fundamentals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

IM3 Open Source Data Center Atlas

IM3 Open Source Data Center Atlas Description This dataset contains locations of existing data center facilities in the United States. Data center locations were derived from OpenStreetMap (OSM), a crowd-sourced database. Data points from OSM are processed in various ways to determine additional variables provided in the data including: facility area (square feet), associated US county, and US state. This dataset can be used to identify areas of concentrated data center development and inform government and private sector planning strategies for future buildout of data centers and the infrastructure necessary to support it. Usage Notes Validation of OSM-derived data center locations is an ongoing development under the IM3 project, and the database will be updated as new information becomes available. In some instances, both the data center area (e.g., campus) and individual data center buildings are included as overlapping areas in the database. Both values are retained. Data center points, buildings, and campus areas are provided as separate layers in the downloadable data package. Note that data items are not necessarily complete across layers. That is, a specific data center may only be present as a single point geometry in the "point" layer while other data centers are represented in both the campus and building layers. In some cases, data center campuses and/or buildings straddle a county boundary line. Mappings to both counties are retained in the database as separate rows. These data rows will have the same data center id information, but each will have different county information. Crowd-sourced data, by nature, relies on individuals and communities to provide information. As a result, some data may be missing where it has not yet been reported. As we collect information on additional data center locations and as OSM receives additional contributions, the database will be updated to capture additional data points not yet shown. Technical Information Data is available for download under the following formats: GeoPackage (GPKG) CSV Geospatial data is provided in the WGS84 (EPSG:4326) coordinate reference system. The GeoPackage download contains the following layers. See usage notes for more information. "point" "building" "campus" The "point" layer includes all data from OSM that had POINT geometry type (i.e., individual coordinates). The "building" layer includes all OSM data that did not have POINT geometry and where the building tag in the OSM export was neither equal to "no" or null. Data that did not meet the "point" or "building" qualification was assumed to be a facility campus and included in the "campus" layer. The dataset contains the following parameters. Variables provided by OSM are labeled with (OSM-provided). id - unique identification number (OSM-provided with prefix of "node/", "relation/" and similar attributes removed) state - name of US state state_abb - two letter US state abbreviation state_id - state ID number county - name of US county county_id - county ID number ref - reference numbers or codes (OSM-provided) operator - the name of the company, corporation, or person in charge facility (OSM-provided) name - name of facility (OSM-provided) sqft - surface area of facility polygon, measured in square feet. Only available for "building" and "campus" layers lat - latitude of data centroid point lon - longitude of data centroid point type – represented spatial information. One of "point", "building", or "campus". geometry – POLYGON geometry of area footprint (in "campus" and "building" layers) or POINT geometry of locations (in "point" layer). This parameter is not included in the csv download. Attribution Data center locations were derived from OpenStreetMap, which is made available at openstreetmap.org under the Open Database License (ODbL). US state and county boundary information was collected from the US Census Bureau for the year 2024, which is made publicly available at https://www.census.gov/geographies/mapping-files.html Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License The IM3 Open Source Data Center Atlas is made available under the Open Database License: http://opendatacommons.org/licenses/odbl/1.0/. Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall [Pacific Northwest National Labor↗
DOE OSTI2026

IM3 Open Source Data Center Atlas

IM3 Open Source Data Center Atlas Description This dataset contains locations of existing data center facilities in the United States. Data center locations were derived from OpenStreetMap (OSM), a crowd-sourced database. Data points from OSM are processed in various ways to determine additional variables provided in the data including: facility area (square feet), associated US county, and US state. This dataset can be used to identify areas of concentrated data center development and inform government and private sector planning strategies for future buildout of data centers and the infrastructure necessary to support it. Usage Notes Validation of OSM-derived data center locations is an ongoing development under the IM3 project, and the database will be updated as new information becomes available. In some instances, both the data center area (e.g., campus) and individual data center buildings are included as overlapping areas in the database. Both values are retained. Data center points, buildings, and campus areas are provided as separate layers in the downloadable data package. Note that data items are not necessarily complete across layers. That is, a specific data center may only be present as a single point geometry in the "point" layer while other data centers are represented in both the campus and building layers. In some cases, data center campuses and/or buildings straddle a county boundary line. Mappings to both counties are retained in the database as separate rows. These data rows will have the same data center id information, but each will have different county information. Crowd-sourced data, by nature, relies on individuals and communities to provide information. As a result, some data may be missing where it has not yet been reported. As we collect information on additional data center locations and as OSM receives additional contributions, the database will be updated to capture additional data points not yet shown. Data items will occasionally be removed from OSM if they are misidentified, if they no longer exist, if they are duplicates of another item, or similar. For that reason, updated versions of this database may not contain all data center locations included in previous versions. Technical Information Data is available for download under the following formats: GeoPackage (GPKG) CSV Geospatial data is provided in the WGS84 (EPSG:4326) coordinate reference system. The GeoPackage download contains the following layers. See usage notes for more information. "point" "building" "campus" The "point" layer includes all data from OSM that had POINT geometry type (i.e., individual coordinates). The "building" layer includes all OSM data that did not have POINT geometry and where the building tag in the OSM export was neither equal to "no" or null. Data that did not meet the "point" or "building" qualification was assumed to be a facility campus and included in the "campus" layer. The dataset contains the following parameters. Variables provided by OSM are labeled with (OSM-provided). id - unique identification number (OSM-provided with prefix of "node/", "relation/" and similar attributes removed) state - name of US state state_abb - two letter US state abbreviation state_id - state ID number county - name of US county county_id - county ID number ref - reference numbers or codes (OSM-provided) operator - the name of the company, corporation, or person in charge facility (OSM-provided) name - name of facility (OSM-provided) sqft - surface area of facility polygon, measured in square feet. Only available for "building" and "campus" layers lat - latitude of data centroid point lon - longitude of data centroid point type – represented spatial information. One of "point", "building", or "campus". geometry – POLYGON geometry of area footprint (in "campus" and "building" layers) or POINT geometry of locations (in "point" layer). This parameter is not included in the csv download. Attribution Data center locations were derived from OpenStreetMap, which is made available at openstreetmap.org under the Open Database License (ODbL). US state and county boundary information was collected from the US Census Bureau for the year 2024, which is made publicly available at https://www.census.gov/geographies/mapping-files.html Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program. License The IM3 Open Source Data Center Atlas is made available under the Open Database License: http://opendatacommons.org/licenses/odbl/1.0/. Disclaimer This material was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the United States Department of Energy, nor the Contractor, nor any or their employees, nor any jurisdiction or organization that has cooperated in the development of these materials, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness or any information, apparatus, product, software, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or Battelle Memorial Institute. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. PACIFIC NORTHWEST NATIONAL LABORATORYoperated byBATTELLEfor theUNITED STATES DEPARTMENT OF ENERGYunder Contract DE-AC05-76RL01830

Mongird, Kendall [Pacific Northwest National Labor↗
DOE OSTI2020

Global root traits (GRooT) database

Motivation: Trait data are fundamental to the quantitative description of plant form and function. Although root traits capture key dimensions related to plant responses to changing environmental conditions and effects on ecosystem processes, they have rarely been included in large-scale comparative studies and global models. For instance, root traits remain absent from nearly all studies that define the global spectrum of plant form and function. Thus, to overcome conceptual and methodological roadblocks preventing a widespread integration of root trait data into large-scale analyses we created the Global Root Trait (GRooT) Database. GRooT provides readyto- use data by combining the expertise of root ecologists with data mobilization and curation. Specifically, we (a) determined a set of core root traits relevant to the description of plant form and function based on an assessment by experts, (b) maximized species coverage through data standardization within and among traits, and (c) implemented data quality checks. Main types of variables contained: GRooT contains 114,222 trait records on 38 continuous root traits. Spatial location and grain: Global coverage with data from arid, continental, polar, temperate and tropical biomes. Data on root traits were derived from experimental studies and field studies. Time period and grain: Data were recorded between 1911 and 2019. Major taxa and level of measurement: GRooT includes root trait data for which taxonomic information is available. Trait records vary in their taxonomic resolution, with subspecies or varieties being the highest and genera the lowest taxonomic resolution available. It contains information for 184 subspecies or varieties, 6,214 species, 1,967 genera and 254 families. Owing to variation in data sources, trait records in the database include both individual observations and mean values. Software format: GRooT includes two csv files. A GitHub repository contains the csv files and a script in R to query the database.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

The MCDB System for Management and Analysis of Petabyte-Scale Uncertain Data

Analysts working with very large data sets often use statistical models to “guess” at unknown, inaccurate, or missing information associated with the data. For example, a distant object viewed through an optical lens will have its position slightly shifted by imperfections in the lens. Thus, rather than considering the object’s observed position to be absolutely correct, it makes sense to take into account the lens’s imperfections to obtain a probabilistic guess as to the object’s true position. For another example, it might be important to associate some sort of error distribution with each of the individual sensors in an array of magnetometers. This error distribution may be complex and include spatially-driven covariances, because errors in nearby sensors are likely to be correlated (caused, for example, by the presence of some nearby, fixed metal object). This project is concerned with the design and implementation of a prototype data management system called the Monte Carlo Database System, or MCDB for short. MCDB allows an expert-level analyst or statistician to attach arbitrary stochastic models to very large data sets in order to “guess” the values for unknown or inaccurate data, such as the actual position of the observed object in the lens example above. When the resulting data set is analyzed, the underlying stochastic models are used to generate hundreds or thousands of possible data set instances, and each of those possible instances is analyzed separately by MCDB. Thus, MCDB does not just give a single answer to the analysis, but it actually gives an empirical distribution of query results that embody the underlying uncertainty, and can in turn be analyzed using standard statistical techniques. The stochastic models in MCDB are implemented as user-defined, external C++ libraries called Variable Generation functions (VG functions for short). Because the VG function interface is exceedingly general, it allows MCDB to be used in a very wide variety of application domains, in conjunction with virtually any stochastic model. Ultimately, we ended up calling the system that we developed over the course of the project SimSQL, to denote the fact that it allowed for stochastic simulation of data. The software developed during the lifetime of the project is available for download from the SimSQL project website: http://cmj4.web.rice.edu/SimSQL/SimSQL.html.

42 ENGINEERING↗
DOE OSTI2018

The efficacy of aerosol–cloud radiative perturbations from near-surface emissions in deep open-cell stratocumuli

Aerosol–cloud radiative effects are determined and quantified in simulationsof deep open-cell stratocumuli observed during the VAMOS Ocean-Cloud-Atmosphere-LandStudy Regional Experiment (VOCALS-REx) campaign offthe west coast of Chile. The cloud deck forms in a boundarylayer 1.5 km deep, with cell sizes reaching 50 km in diameter. Global databases of shiptracks suggest that these linear structures are seldom found in boundarylayers this deep. Here, we quantify the changes in cloud radiative propertiesto a continuous aerosol point source moving along a fixed emission linereleasing 10 17 particles per second. We show that a spatially coherentcloud perturbation is not evident along the emission line. Yet our modelsimulates an increase in domain-mean all-sky albedo of 0.05, corresponding toa diurnally averaged cloud radiative effect of 20 W m -2 , given theannual mean solar insolation at the VOCALS-REx site. Therefore, markedchanges in cloud radiative properties in precipitating deep open cells may bedriven by anthropogenic near-surface aerosol perturbations, such as thosegenerated by ships.Furthermore, we demonstrate that these changes in cloud radiative propertiesare masked by the naturally occurring variability within the organised cloudfield. A clear detection and attribution of cloud radiative effects to aperturbation in aerosol concentrations becomes possible when sub-filtering ofthe cloud field is applied, using the spatio-temporal distribution of theaerosol perturbation. Therefore, this work has implications for the detectionand attribution of effective cloud radiative forcing in marine stratocumuli,which constitutes one of the major physical uncertainties within the climatesystem. Our results suggest that ships may sometimes have a substantialradiative effect on marine clouds and albedo, even when ship tracks are notreadily visible.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Deploying a Publicly Available and Living National Oil and Gas Well Geodatabase: CO2-Locate: A Dynamic Database & Tool

Emission mitigation and safe geologic carbon storage require an understanding of local wellbore infrastructure, yet well data are siloed across many entities. Addressing this challenge, the National Energy Technology Laboratory published CO2-Locate, an integrated and dynamic national wellbore geodatabase. CO2-Locate offers up to date well data spanning more than 40 federal, state, and tribal entities, as well as spatially summarized insights designed to support commercial, regulatory, and research communities as they strive to curb climate change through a national energy transition.

Pfander, Isabelle↗
DOE OSTI2016

Regional carbon fluxes from land use and land cover change in Asia, 1980–2009

We present a synthesis of the land-atmosphere carbon flux from land use and land cover change (LULCC) in Asia using multiple data sources and paying particular attention to deforestation and forest regrowth fluxes. The data sources are quasi-independent and include the U.N. Food and Agriculture Organization-Forest Resource Assessment (FAO-FRA 2015; country-level inventory estimates), the Emission Database for Global Atmospheric Research (EDGARv4.3), the 'Houghton' bookkeeping model that incorporates FAO-FRA data, an ensemble of 8 state-of-the-art Dynamic Global Vegetation Models (DGVM), and 2 recently published independent studies using primarily remote sensing techniques. The estimates are aggregated spatially to Southeast, East, and South Asia and temporally for three decades, 1980–1989, 1990–1999 and 2000–2009. Since 1980, net carbon emissions from LULCC in Asia were responsible for 20%–40% of global LULCC emissions, with emissions from Southeast Asia alone accounting for 15%–25% of global LULCC emissions during the same period. In the 2000s and for all Asia, three estimates (FAO-FRA, DGVM, Houghton) were in agreement of a net source of carbon to the atmosphere, with mean estimates ranging between 0.24 to 0.41 Pg C yr -1 , whereas EDGARv4.3 suggested a net carbon sink of -0.17 Pg C yr -1 . Three of 4 estimates suggest that LULCC carbon emissions declined by at least 34% in the preceding decade (1990–2000). Spread in the estimates is due to the inclusion of different flux components and their treatments, showing the importance to include emissions from carbon rich peatlands and land management, such as shifting cultivation and wood harvesting, which appear to be consistently underreported.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Mapping Inquiry Tool (MapIT) Database

The Mapping Inquiry Tool (MapIT) database consists of a geodatabase and data catalog of geologic, geophysical, structural, hydrologic, and contextual data, based on the data types to support geologic carbon storage activities and other subsurface energy systems resource assessments. The database was aggregated from publicly available data across the USA from state and federal entities. The database is structured by categories including rock unit geology, boundaries, national CS datasets, geophysical data, faults and structural data, infrastructure, surface hydrology, groundwater, and more. The data described in the data catalog is also available in the Mapping Inquiry Tool (https://edx.netl.doe.gov/dataset/mapping-inquiry-tool). Version 3 of the geodatabase and data catalog have been updated as of 5/17/2024. The database was published with a limited number of layers. The Catalog V3 contains many more resources than the geodatabase, documenting all layers that will be included in MapIT, and includes links to the original sources of the data. Within the catalog, in the final column, there is information about if the file is included in the geodatabase or not. Use the links provided in the catalog to download data directly from the original source if not included in the geodatabase. Four resources are included in this submission: 1. Geodatabase 2. ReadMe file 3. Catalog of data layers and additional data resources 4. Web link to a resource describing the motivation and reviewing the content of the geodatabase - DOE NETL Carbon Storage Site Mapping Inquiry Tool Database

carbon storage↗
DOE OSTI2023

Characterization of Rare-Earth Elements in Lignite Coal of the Williston Basin: Past Efforts and Ongoing Work

Rare-earth elements (REEs) have been a subject area of high interest for their unique properties. REEs are crucial materials used in an incredible array of consumer goods, energy system components, and military defense applications. While the United States has one operating REE mine, the product is sent overseas for refining into usable metals making the United States 100% import-reliant on these critical materials. This has led the Federal Government to declare the REE market an issue of national security. The Energy and Environmental Research Center (EERC) under funding provided by the Department of Energy (DOE) has undertaken efforts to determine if the lignite coal found in the Williston Basin has the potential to be an ore body containing sufficient quantities of REEs and Critical Minerals (CM) for extraction and processing. In one such effort, the EERC collected over 400 samples from the Williston Basin lignite coal seams including outcrops as well as active mines. Those efforts have been followed up with ongoing work under the U.S. DOE’s Carbon Ore, Rare Earth and Critical Minerals Initiative (CORE-CM) currently ongoing in the Williston Basin as well as other basins in the United States. This ongoing work in the Williston Basin characterizing REEs in coal has focused on the collection of new sampling and analysis of REEs in coal and building upon previous characterization work. This information is being used to understand the spatial distribution of REEs through mapping and 3D modeling. The goals of these efforts are to better understand the mechanisms for distribution of the REEs in lignite coal as well as their concentration and determine knowledge gaps in characterization and to start to build the database required to understand the potential resource in the Williston Basin.

Feole, Ian K.↗
DOE OSTI2016

Annual Fossil-Fuel CO2 Emissions: Uncertainty of Emissions Gridded by On Degree Latitude by One Degree Longitude (1950-2013) (V. 2016)

The annual, gridded fossil-fuel CO2 emissions uncertainty estimates from 1950-2013 provided in this database are derived from time series of global, regional, and national fossil-fuel CO2 emissions (Boden et al. 2016). Andres et al. (2016) describes the basic methodology in estimating the uncertainty in the (gridded fossil fuel data product ). This uncertainty is gridded at the same spatial and temporal scales as the mass magnitude maps. This gridded uncertainty includes uncertainty contributions from the spatial, temporal, proxy, and magnitude components used to create the magnitude map of FFCO2 emissions. Throughout this process, when assumptions had to be made or expert judgment employed, the general tendency in most cases was toward overestimating or increasing the magnitude of uncertainty. For access to the data files, click this link to the CDIAC data transition website: http://cdiac.ess-dive.lbl.gov/epubs/fossil_fuel_CO2_emissions_gridded_annual_uncertainty_v2016.html

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Monthly Fossil-Fuel CO2 Emissions: Uncertainty of Emissions Gridded by On Degree Latitude by One Degree Longitude (Uncertainties, V.2016)

The monthly, gridded fossil-fuel CO2 emissions uncertainty estimates from 1950-2013 provided in this database are derived from time series of global, regional, and national fossil-fuel CO2 emissions (Boden et al. 2016). Andres et al. (2016) describes the basic methodology in estimating the uncertainty in the (gridded fossil fuel data product ). This uncertainty is gridded at the same spatial and temporal scales as the mass magnitude maps. This gridded uncertainty includes uncertainty contributions from the spatial, temporal, proxy, and magnitude components used to create the magnitude map of FFCO2 emissions. Throughout this process, when assumptions had to be made or expert judgment employed, the general tendency in most cases was toward overestimating or increasing the magnitude of uncertainty.For access to the data files, click this link to the CDIAC data transition website: http://cdiac.ess-dive.lbl.gov/epubs/fossil_fuel_CO2_emissions_gridded_monthly_uncertainty_v2016.html

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Matching time and spatial scales of rapid solidification: Dynamic TEM experiments coupled to CALPHAD-informed phase-field simulations

A combination of dynamic transmission electron microscopy (DTEM) experiments and CALPHAD-informed phase-field simulations was used to study rapid solidification in Cu–Ni thin-film alloys. Experiments—conducted in the DTEM—consisted of in situ laser melting and determination of the solidification kinetics by monitoring the solid–liquid interface and the overall microstructure evolution (time-resolved measurements) during the solidification process. Modelling of the Cu–Ni alloy microstructure evolution was based on a phase-field model that included realistic Gibbs energies and diffusion coefficients from the CALPHAD framework (thermodynamic and mobility databases). DTEM and post mortem experiments highlighted the formation of microsegregation-free columnar grains with interface velocities varying from ~0.1 to ~0.6 m s –1 . After an 'incubation' time, the velocity of the planar solid–liquid interface accelerated until solidification was complete. In addition, a decrease of the temperature gradient induced a decrease in the interface velocity. The modelling strategy permitted the simulation (in 1D and 2D) of the solidification process from the initially diffusion-controlled to the nearly partitionless regimes. Lastly, results of DTEM experiments and phase-field simulations (grain morphology, solute distribution, and solid–liquid interface velocity) were consistent at similar time (μs) and spatial scales (μm).

36 MATERIALS SCIENCE↗
DOE OSTI2013

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

One of the greatest challenges for the theoretical study of transition-metal-containing compounds is the treatment of intrinsically multi-configurational atoms and molecules, which require a multireference (MR) treatment in wave function theory. The accuracy of density functional theory for this kind of system is still being explored. Here, we continue that exploration by presenting the predictions of 42 exchange-correlation (xc) functionals of 11 types [local spin density approximation (LSDA), generalized gradient approximation (GGA), nonseparable gradient approximation (NGA), global-hybrid GGA, meta-GGA, meta-NGA, global-hybrid meta-GGA, range-separated hybrid GGA, range-separated hybrid meta-GGA, range-separated hybrid meta-NGA, and DFT augmented with molecular mechanics damped dispersion (DFT-D)]. DFT-D is tested both for Grimme’s DFT-D3(BJ) model with Becke-Johnson damping and for ωB97X-D, which has the empirical atom-atom dispersion parametrized by Chai and Head-Gordon. The Hartree-Fock (HF) method has also been included because it can be viewed as a functional with 100% HF exchange and no correlation. These methods are tested against a database including 70 first-transition-row (3d) transition metal-containing molecules (19 single-reference molecules and 51 MR molecules), all of which have estimated experimental uncertainties equal to or less than 2.0 kcal/mol in the heat of formation. We analyze the accuracy in terms of the atomization energy per bond instead of the enthalpy of formation of the molecule because it allows us to test electronic energies without the possibility of cancellation of errors in electronic energies with errors in vibrational energies. All the density functional and HF wave functions have been optimized to a stable solution, in which the spatial symmetry is allowed to be broken to minimize the energy to a stable solution. We find that Ï„-HCTHhyb has the smallest mean unsigned error (MUE) in average bond energy, in particular 2.5 kcal/mol, for the full set of 70 molecules, and it also gives the smallest MUE for MR systems. For single-reference systems, MPW1B95 has the best performance, with an MUE of 1.6 kcal/mol. Among local functionals, which are the least expensive, the best performance (MUE = 3.9 kcal/mol) for the total database is achieved by OreLYP, OLYP, M06-L, and τ-HCTH. It is observed that adding HF exchange does not guarantee better accuracy for GGAs or for the NGA, but inclusion of the kinetic energy densities can benefit the GGAs and NGA calculations. The metal hydrides and metal oxides are demonstrated to be most difficult bond types to predict, and CrO 3 , FeH, CrO, VH and MnS are found to be the most difficult molecules to predict. The middle transition metals (V, Cr, and Mn) lead to larger errors on average than either the early or late transition metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Monthly Fossil-Fuel CO2 Emissions: Mass of Emissions Gridded by One Degree Latitude by One Degree Longitude - 2015

The monthly, fossil-fuel CO2 emissions estimates from 1950-2011 provided in this database are derived from time series of global, regional, and national fossil-fuel CO2 emissions (Boden et al. 2015), the references therein, and the methodology described in Andres et al. (2011). The data accessible here take these tabular, national, mass-emissions data and distribute them spatially on a one degree latitude by one degree longitude grid. The within-country spatial distribution is achieved through a fixed population distribution as reported in Andres et al. (1996). Note that the mass-emissions data used here are based on fossil-fuel consumption estimates as these are more representative of within country emissions than fossil-fuel production estimates (see http://cdiac.ess-dive.lbl.gov/faq.html#Q10 for a description why emission totals based upon consumption differ from those based upon production).

Andres, R.J.↗
DOE OSTI2021

A data-driven global soil heterotrophic respiration dataset and the drivers of its inter-annual variability

Soil heterotrophic respiration (SHR), one of the primary carbon fluxes from terrestrial ecosystems to the atmosphere, is important for carbon-climate feedbacks because of its sensitivity to available litter and soil carbon, climatic conditions, and nutrient availability. However, until recently limited SHR data were available, and most published global SHR estimates have either a short time span, coarse spatial resolution, or reply on overly-simple model formulations. To better understand and quantify the global distribution of SHR and its sensitivity to climate variability, we produced a new global SHR dataset using Random Forest algorithms, up-scaling 455 point data from the Global Soil Respiration Database (SRDB 4.0) with gridded fields of climatic, edaphic and productivity as explanatory variables. We estimated a global total SHR of 46.8 Pg C yr-1 over 1985-2013 (95% confidence interval: 38.6-56.3 Pg C yr-1), with a significant increasing trend of 0.03 Pg C yr-2 during this period. We found that the choice of soil moisture datasets contributes more to the difference among these data-driven SHR members rather than that of productivity, temperature and precipitation data sources. We also analyzed the influence of climatic variables on the inter-annual variability (IAV) of our SHR product. Water availability was the dominant driver of IAV at global scales, although the inferred sensitivity depends on the choice of the soil moisture gridded dataset. At the ecosystem scale, temperature strongly controls the IAV of SHR in tropical forests, while water availability dominates in extra-tropical forest and semi-arid regions. Our machine-learning gridded SHR dataset and outputs from process-based land surface models (TRENDYv6) show agreement for a strong association between water variability and SHR IAV at the global scale, but the two approaches lead to different temporal trend globally and different controlling variables for IAV at the ecosystem scale. Our study provides evidence for the pervasive and important role of water availability in driving SHR, indicating both a direct effect limiting decomposition rates and an indirect effect through the amount of fresh organic matter made available to SHR from productivity. In consideration of potential limitations and uncertainties remaining in our data-driven SHR datasets, we call for a more scientifically designed observation network for SHR, more observation data compilation, and increased use of deep learning methods making maximum use of observation data in hand. This will benefit process-based models, and improve our understanding of SHR response to future anomalous environmental conditions.

Yao, Yitong↗
DOE OSTI2016

Effect of turbulence–chemistry interactions on chemical pathways for turbulent hydrogen–air premixed flames

This paper considers the kinetic pathways of hydrogen oxidation in turbulent, premixed H 2 –air flames. It assesses the relative roles of different reaction steps in H 2 oxidation relative to laminar flames, and the degree to which turbulence–chemistry interactions alters the well understood oxidation pathway that exist in laminar flames. This is done by analyzing the turbulent, lean (Φ = 0.4), H 2 –air flame DNS database from Aspden et al. [17]. The relative roles of dominant reaction steps in heat release and radical formation/consumption are analyzed at different Karlovitz numbers and compared with laminar stretched flame calculations from counterflow flames and perfectly stirred reactors. It is found that both the progress variable conditioned and spatially integrated contributions of the dominant reactions remain qualitatively similar between a highly turbulent and a laminar unstretched flame. Larger changes, up to a factor of about two, occur in the relative roles of reactions with secondary influences on heat release and radical production/consumption. These results suggest that the kinetic routes through which H 2 is oxidized remain essentially constant between laminar, unstretched flames and high Karlovitz number flames.

Premixed flames↗
DOE OSTI2019

Surface albedo and reflectance: Review of definitions, angular and spectral effects, and intercomparison of major data sources in support of advanced solar irradiance modeling over the Americas

This study defines albedo and reflectance in the context of solar applications. It examines the main sources of surface albedo data that can be used to help solar irradiance modeling efforts, such as undertaken by the National Renewable Energy Laboratory (NREL) over the Americas, for instance, per the National Solar Radiation Database (NSRDB). The MODIS-based albedo database, as used as input to derive historical time series of solar irradiance in the current version of the NSRDB, is compared to other sources of global gridded data over the Americas in general and some specific areas in particular. The particular role of snow cover is analyzed. It is found that, in the current MODIS-based NSRDB implementation, snow-impacted areas have been assigned a too high albedo in general because of the lack of consideration for the antagonistic effect of surface roughness, among other factors. Other albedo databases, such as CMSAF, MINES-ParisTech or the ERA5 reanalysis, do not display such high albedos at latitudes above ~40 degrees N. The gap-free and snow-free MODIS MCD43GF product is found affected by a long-term downward trend over some areas and out-of-phase seasonal effects over other areas, in comparison with MERRA-2 reanalysis data in particular. Comparisons with actual albedo measurements at the arid Desert Rock site in Nevada also show that albedo data derived from land surface models are affected by systematic bias. Five albedo databases are intercompared for the area around Ivanpah Playa, California, which has great importance in both remote sensing and solar applications. Various aspects of the proper usage of albedo data in solar radiation modeling are discussed, regarding calculations of both the backscattering process and reflections on a tilted surface: spatial resolution, temporal resolution, angular effects, and spectral effects. An important distinction is made between the use of albedo data at ~4 km resolution for backscattering calculations and at ~10 m resolution for transposition calculations to tilted planes, which might additionally require spectral information for monofacial or bifacial PV applications. It is shown that the tilted calculations usually performed in solar resource assessments are far from realistic in the case of most large-scale PV applications, for which a more suitable methodological approach is described. For such needs, the limitations of the current sources of high-resolution reflectance data are discussed. The impact of surface albedo estimation errors on the estimation of backscattered irradiance over snowy areas is evaluated. It is found non-negligible, and even large under cloudy conditions.

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