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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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This repository contains the data for the 2021 Smoky Mountains Computational Sciences Data Challenge (SMCDC21) Challenge 2 -- Finding Novel Links in COVID-19 Knowledge Graph. The total size of all files in this repository is 285MB. Challenge website: https://smc-datachallenge.ornl.gov/2021-challenge-2/ More information about the challenge and the data: https://github.com/ORNL/smcdc-2021-covid-kg
Description: Small-molecule conformations and docking scores for 1.4 billion molecules docked against 6 protein targets from SARS-CoV2: MPro 5R84, MPro 6WQF, NSP15 6WLC, PLPro 7JIR, Spike 6M0J, and a hand-optimized model of the RNA-dependent RNA polymerase. Docking was carried out using the Autodock-GPU program performing 20 independent structure minimizations per dock - saving 3 results per molecule. Scores reported include the Autodock free energy estimate as well as RF3 and VS-DUD-E v2 machine-learned rescoring models. Protein structure files and maps in the format input to Autodock-GPU are included. Literature Ref: Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19, J. Chem. Inf. Model. 2020, 60(12): 5832–5852.
Previously, we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step dt that is less than or equal to 0.5 fs to ensure equipartition between translational and rotational modes. We extended that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examined integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small time-step, dt, is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, is seen to be sensitive to dt. Using the mean volume estimated from the NpT simulation, we examined the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to dt. In going from a time-step of 2 fs to a time-step of 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein. The data-set contains the simulation metadata and log files that support the claims noted above.
Vegetation and land cover maps at 1km x 1km resolution across North America. The vegetation map was generated by the scripts in nalcms2daymet_script directory in the repository at `https://github.com/daliwang/NALCMS2Daymet_ELM`.
Contains the initial configurations and output results for the simulations reported in the paper Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments
High angle annular dark field scanning transmission electron microscopy images of MoWSSe (2D quaternary alloy system), by Jordan Hachtel (Center for Nanophase Materials Sciences, Oak Ridge National Laboratory). Comes with an ipython notebook for analysis purposes.
This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.
This is supplemental information to a paper to be submitted, tentatively titled Cluster analysis of combined EDS and EBSD data to solve ambiguous phase identifications. Data was acquired from a TiB2 ceramic provided by Missouri University of Science and Technology. Simultaneous EDS and EBSD were acquired on a Tescan MIRA3 GMH field-emission SEM equipped with Oxford Instruments Symmetry CMOS-based EBSD detector and Oxford Instruments UltimMax 170 mm2 silicon-drift detector EDS. Data was acquired using Oxford Instruments AZtec 4.0 software. Data was acquired at 20 keV, 70° tilt, and ≈1 nA probe current. An 80×60 pixel, 40×30 μm map (500 nm pixel pitch) was acquired. EBSD indexing was performed using TiB2, space group 191 P6/mmm, and TiC, space group 225 Fm \bar{3}m, crystal cards.
The data provided for this challenge was measured using the Nanoscale-Ordered Materials Diffractometer (NOMAD) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The data is stored in a hdf5 file following the NeXus standard and can be read with tools built for either. While the NeXus format is self-describing, there is benefit to explaining some details. The data is stored in 4 NXentries in the file. The NXentries that begin with 'amorphous_SiO2' are for the amorphous data, and the NXentries that begin with 'crystalbolite_SiO2' are for the crystalline material. Solutions that were produced by the scientist are in the entries that end with '_byhand'. Each of the NXdata groups are the plottable data with the 'signal', axes, and (in the case of by-hand components) 'auxiliary_signals' describing which fields should be used. The by-hand component ranges are listed in a 'component' attribute of the various signals. The filtered Sr data is the Fourier transform of the combined components. The data can be quickly viewed using tools such as Nexpy or HDFview. Most languages have libraries that can work with HDF5 (eg. H5py for python) a partial list is provided at https://manual.nexusformat.org/utilities.html The data can be quickly viewed using tools such as Nexpy or HDFview. https://neutrons.ornl.gov/nomad https://www.hdfgroup.org/solutions/hdf5 https://www.nexusformat.org/
The data comes from a two-story light commercial building which can be used to physically simulate light commercial buildings common in the nation's existing building stock. Based on a data collection plan, these measurements were performed for five different building operations. In the data set for each period, 98 data variables were selected and collected, in which 7 variables are weather data and the rest are all building and system operation data.
The data provided this challenge is ice under high pressure measured using the Spallation Neutrons and Pressure Diffractometer (SNAP) at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. The data is stored in a hdf5 file following the NeXus standard and can be read with tools built for either. While the NeXus format is self-describing, there is benefit to explaining some details. The data is stored in a single NXdata entry within a single NXentry. The NXdata has several fields denoting the 3-dimensional data (signal), the axes (D0 is the Qx axis, D1 is the Qy axis, and D2 is the Qz axis), and fields for the uncertainties and masking information. The data can be quickly viewed using the LoadMD algorithm and slice viewer in the Mantid workbench https://www.mantidproject.org.
Understanding the life cycle of fungal spores is essential for elucidating their roles in pathogenesis, dispersal, and survival. However, studying spore development under controlled, spatially defined conditions remains challenging. Here, we present the Spore Chamber, a custom-built microfluidic platform engineered for parallel trapping and long-term imaging of individual spores under defined media conditions, enabling real-time visualization of hyphal development. Using Aspergillus fumigatus as a model organism, we demonstrate that sparse trapping of individual spores within size-matched trap geometries enables long-term time-lapse imaging of key developmental stages, including germination, polarized hyphal elongation, branching, and conidiophore formation. To assess the device’s capacity to resolve morphogenetic responses to exogenous signals, we introduced lipochitooligosaccharides (LCOs) and short-chain chitooligosaccharides (COs). Rhizobium-derived, non-sulfated LCO (nsLCO) mixtures induced enhanced secondary branching (hyperbranching), a response not previously reported in A. fumigatus under these signal conditions, to our knowledge, whereas sulfated LCOs and CO4 did not significantly alter branching patterns. In addition, long-term confinement and imaging revealed rare developmental morphologies previously described primarily in mutant strains, including split conidiophore formation, elongated phialides, microcyclic conidiation, and chlamydospore development. Together, these results establish the Spore Chamber as a targeted microfluidic platform for single-spore phenotyping and long-term developmental analysis, with applications in fungal biology, chemical signaling studies, and host–microbe interaction research. Videos of the observed phenomena are included in this data set.
The Nab apparatus at the Fundamental Neutron Physics Beamline at the Spallation Neutron Source was designed to measure key observations in neutron beta decay, test the Standard Model's description of the weak interaction, and search for new physics. This data was collected using the Nab apparatus and are presented in the article "First Full Dalitz Plot Measurement in Neutron β-Decay using the Nab Spectrometer and Implications for New Physics." This data publication includes CSV (comma-separated values) files which are used to generate Figures 3 - 11 in the linked journal article.
Mapping of cathodoluminescence emission spectra and concurrent secondary electron current of gated 1L-WS2 at cryogenic temperature.
In 2002 and 2003 a collaborative effort was undertaken between Lawrence Berkeley National Laboratory, Sandia National Laboratories, the USGS Menlo Park, the USGS Hawaiian Volcano Observatory, and Electromagnetic Instruments Inc. to study the Kilauea volcano in Hawaii using the magnetotelluric (MT) technique. The work was motivated by a desire to improve understanding of the magma reservoirs and conduits within Kilauea and the East and Southwest Rift zones, which has implications for understanding Kilaueas plumbing system. An improved understanding of the rift zones has implications in understanding large-scale landslides that are generated in the Hilina Slump, which produce significant impacts on coastal communities. Up to eight stations operated simultaneously, with multiple remote reference sites, and data were processed using multi-station robust processing techniques. In total, data were acquired at 70 sites over the Southwest and East rift zones. Good to excellent quality data were obtained even in the harshest conditions, such as those encountered on the fresh lava flows of the East Rift Zone (ERZ), where electrical contact resistances are on the order of 100 kOhm. This data supports the continuing efforts to increase geothermal power on the island of Hawaii. Each of the 70 EDI files are the MT impedance tensors for 1 site. There is also a description of the processing of the data and a site map showing the locations of each site.
In California and Nevada, geothermal projects are subject to non-technical barriers, which may create development delays leading to higher project costs and risks and decreased competitiveness with other electricity generation technologies. These non-technical barriers may include federal and state permits, authorizations, environmental reviews, and other regulatory requirements that are applicable throughout different phases of geothermal project development. The 2022 National Renewable Energy Laboratory (NREL) report, "Non-Technical Barriers to Geothermal Development in California and Nevada" presents findings of a study on non-technical barriers that may influence geothermal project development. The set of data resources relied upon for the report includes: 1) interviews conducted with relevant geothermal stakeholders including regulators and project developers, 2) federal and state environmental review documents developed for specific projects, 3) a techno-economic analysis conducted using the NREL Annual Technology Baseline (ATB) framework, and 4) an analysis of the impacts of site-specific land access and permitting considerations on project development readiness conducted using the Geothermal Resource Portfolio Optimization and Reporting Technique (GeoRePORT) Socioeconomic Assessment Tool (SEAT).
This data set includes one trial of above and under water motion tracking measurements from a Qualysis motion tracking system. The Qualisys native .qtm file can be opened by the Qualisys Track Manager software. Data from this file has been exported to a tab separated value (.tsv) file which is a generic ASCII file format that can be read by a text editor, MATLAB, Excel, etc... Also exported is a native MATLAB formatted file (.mat) which can be loaded directly into MATLAB. The trial is from a three body wave energy converter device, using the underwater system for the central nacelle data, and above water system for the fore and aft floats.
An example result output from using CHIP.