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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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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling

The future of materials design is rapidly advancing through the combination of quantum mechanics and data-driven modeling. These approaches integrate quantum principles with advanced data analysis, enabling precise insights into material behavior. This talk will highlight recent progress in using these methods for computational design, particularly in high-entropy alloy catalysts, emphasizing the role of hierarchical machine-learning architectures for accurate predictions. Additionally, I will discuss our work on developing machine learning interatomic potentials (MLPs) for single-element metals, metal oxides, and alloys under extreme conditions, focusing on melting behavior and phase properties at high temperatures and pressures. We have also refined our MLP models to capture dynamic surface interactions, such as CO2 and CO adsorption on MgO, using both static and molecular dynamics simulations. These models maintain high accuracy while significantly reducing computational costs compared to first-principles calculations. By enabling efficient and accurate simulations, this work supports broader community adoption, optimizes datasets for materials discovery, and extends the accessible time, size, and environmental conditions beyond the limits of experiments and traditional simulations.

machine learning↗
DOE OSTI2024

Machine Learning for Predictive Performance Analysis in Charged Particle Beam Tools

Imaging methods driven by probes, electrons, and ions have played a dominant role in modern science and engineering. Opportunities for machine vision and AI that focus on consumer problems like driving and feature recognition, are now presenting themselves for automating aspects of the scientific processes. This proposal aims to enable and drive discovery in ultra-low energy implantation by taking advantage of faster processing, flexible control and detection methods, and architecture-agnostic workflows that will result in higher efficiency and shorter scientific development cycles. Custom microscope control, collection and analysis hardware will provide a framework for conducting novel in situ experiments revealing unprecedented insight into surface dynamics at the nanoscale. Ion implantation is a key capability for the semiconductor industry. As devices shrink, novel materials enter the manufacturing line, and quantum technologies transition to being more mainstream. Traditional implantation methods fall short in terms of energy, ion species, and positional precision. Here we demonstrate 1 keV focused ion beam Au implantation into Si and validate the results via atom probe tomography. We show the Au implant depth at 1 keV is 0.8 nm and that identical results for low energy ion implants can be achieved by either lowering the column voltage, or decelerating ions using bias – while maintaining a sub-micron beam focus. We compare our experimental results to static calculations using SRIM and dynamic calculations using binary collision approximation codes TRIDYN and IMSIL. A large discrepancy between the static and dynamic simulation is found that is due to lattice enrichment with high stopping power Au and surface sputtering. Additionally, we demonstrate how model details are particularly important to the simulation of these low-energy heavy-ion implantations. Finally, we discuss how our results pave a way to much lower implantation energies, while maintaining high spatial resolution.

47 OTHER INSTRUMENTATION↗
NASA NTRS1993

Synoptic observations of near surface processes of an insolated ice-dust body under space conditions: The case of KOSI 9 and 10

The recent experiments of the Comet Simulation Project, KOSI 9 and KOSI 10, for the first time yielded synoptic results of physically correlated phenomena near the surface of insolated porous ice dust mixtures (90% H2O, 10% olivine, 0.1% fine dispersed carbon, sample mean density 0.40 +/- 0.001 g/cm(sup 3)) under space conditions. Correlations were observed e.g. between (1) grain size of emitted dust and dust mantle formation; (2) surface avalanches and local surface temperature; and (3) lateral variations of the surface temperature and the thickness of the dust mantle at the end of the experiment. The dynamic surface processes and the observed structural parameters of the dust mantle and the emitted mineral residues are discussed in view of real comets.

Thiel, K.↗
NASA NTRS2019

Impact of Satellite Sea Surface Salinity Observations on ENSO Predictions from the GMAO Seasonal Forecast System

El Nino/Southern Oscillation (ENSO) has far reaching global climatic impacts and so extending useful ENSO forecasts would be of great benefit for society. However, one key variable that has yet to be fully exploited within coupled forecast systems is accurate estimation of near-surface ocean density. Satellite sea surface salinity (SSS), combined with temperature, help to identify ocean density changes and associated mixing near the ocean surface. We assess the impact of satellite SSS observations for improving near-surface dynamics within ocean analyses and how these impact dynamical ENSO forecasts using the NASA GMAO (Global Modeling and Assimilation Office) Sub-seasonal to Seasonal (S2S_v2.1) coupled forecast system (Molod et al. 2018 - i.e. NASA's contribution to the NMME (North American Multi-Model Ensemble) project). For all initialization experiments, all available along-track absolute dynamic topography and in situ observations are assimilated using the LETKF (Local Ensemble Transform Kalman Filter) scheme similar to Penny et al., 2013. A separate reanalysis additionally assimilates Aquarius V5 (September 2011 to June 2015) and SMAP (Soil Moisture Active Passive satellite) V4.1 (March 2015 to present) along-track data.We highlight the impact of satellite SSS on ocean reanalyses by comparing validation statistics of experiments that assimilate SSS versus our current prediction system that withholds SSS. We find that near-surface validation versus observed statistics for salinity are slightly degraded when assimilating SSS. This is an expected result due to known biases between SSS (measured by satellite at approximately 1-centimeter depth) and in situ measurements (typically measured by Argo floats at 3-meters depth). On the other hand, a very encouraging result is that both temperature, absolute dynamic topography, and mixed layer statistics are improved with SSS assimilation. Previous work has shown that correcting near-surface density structure via gridded SSS assimilation can improve coupled forecasts. Here we present results of coupled forecasts that are initialized from GMAO S2S spring reanalyses that assimilate/withhold along-track (L2) SSS. In particular, we contrast forecasts of the big 2015 El Nino, the 2017 La Nina and the 2018 weak El Nino. For each of these ENSO scenarios, assimilation of satellite SSS improves the forecast validation. Improved SSS and density upgrade the mixed layer depth leading to more accurate coupled air/sea interaction. From March to June 2015, the availability of two overlapping satellite SSS instruments, Aquarius and SMAP, allows a unique opportunity to compare and contrast forecasts initialized with the benefit of these two satellite SSS observation types. We assess the impact of gridded satellite sea surface salinity observations on dynamical ENSO forecasts for the big 2015 El Nino.

Hackert, E.↗
DOE OSTI2026

Isotopic discrepancy in microscopic fusion of 16 O + 40,48 Ca

We present a detailed comparison of fusion in 16 O + 40,48 Ca within a fully microscopic time-dependent Hartree-Fock framework over sub-, near-, and above-barrier energies. While 16 O + 40 Ca fusion cross sections are reproduced within the available experimental energy range, calculations for the neutron-rich 16 O + 48 Ca system systematically overestimate the measured near-barrier cross sections. The discrepancy persists across the tested energy density functionals, indicating that it is not tied to a particular parametrization. Analysis of the dynamical interaction potentials reveals an outward shift and softening of the barrier region at the lowest collision energies. These results are then compared to a frozen density description where the barrier modifications are absent and the predicted cross sections are brought closer to experiment. Here, this demonstrates that the observed discrepancy is closely linked to dynamical surface rearrangement and isovector effects, and highlights the sensitivity of low-energy fusion to both the structure and dynamics of neutron-rich nuclei. This suggests that limitations in the isovector sector of conventional Skyrme EDFs in describing the structure of 48 Ca, as highlighted by CREX, are also manifested in the fusion dynamics of the 16 O + 48 Ca system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

NASA’s Satellite Needs Working Group Management Office: Developing Solutions in an Agile, Open Science Environment

Every two years, the National Aeronautics and Space Administration (NASA) leads an assessment of U.S. Federal civilian agency Earth observation needs submitted through the Satellite Needs Working Group (SNWG) survey. In four survey cycles beginning in 2016, nearly 400 high-priority satellite needs have been identified, spanning Earth Science and representing a wide variety of potential applications for Earth observation data. During each assessment cycle, new data products and services (i.e., solutions) that meet the needs of multiple agencies are identified and proposed for funding. The majority of solutions being developed or currently operational are global in scope, including harmonized land surface reflectance data from Landsat and Sentinel-2; composites of cloud properties derived from MODIS, VIIRS, and five geostationary satellites; dynamic surface water extent and land surface disturbance products derived from multiple optical and radar missions; a suite of low-latency products from the ICESat-2 mission; and a soil moisture product derived from the upcoming NISAR mission. The SNWG Management Office, within the Earth Action element of NASA’s Earth Science Division, manages both the biennial SNWG survey assessment and the development of solutions starting at full capacity with the 2020 cycle. Each solution project is required to align with NASA’s open science policy, including developing source code in an open code repository, having an open-source software license, and making all data freely available via NASA’s Earthdata website. The presentation will include an overview of the SNWG process, its emphasis on open science, and highlight several operational solutions freely available to the global research and applications communities.

Katrina Virts↗
NASA NTRS2018

Satellite Remote Sensing Estimation of River Discharge: Application to the Yukon River Alaska

A methodology based on general hydraulic relations for rivers has been developed to estimate the discharge (flow rate) of rivers using satellite remote sensing observations. The estimates of discharge, flow depth, and flow velocity are derived from remotely observed water surface area, water surface slope, and water surface height, and demonstrated for two reaches of the Yukon River in Alaska, at Eagle (reach length 34.7 km) and near Stevens Village (reach length 38.3 km). The method is based on fundamental equations of hydraulic flow resistance in rivers, including the Manning equation and the Prandtl-von Karman universal velocity distribution equation. The method employs some new hydraulic relations to help define flow resistance and height of the zero flow boundary in the channel. Estimates are made both with and without calibration. The water surface area of the river reach is measured by using a provisional version of the U.S. Geological Survey (USGS) Landsat based product named Dynamic Surface Water Extent (DSWE). The water surface height and slope measurements require a self-consistent datum, and are derived from observations from the Jason-2 satellite altimeter mission. At both reach locations, the Jason-2 radar altimeter non-winter heights consistently tracked the stage recorded at USGS streamgages with a standard deviation of differences (error) during the non-winter periods of less than 7%. Part of the error may be due to differences in the gage and altimeter crossing locations with respect to the range of stage change and the response to changes in discharge at the upstream and downstream locations. For the non-winter periods, the radar derived slope estimates (mean = 0.0003) were constant over the mission lifetime, and in agreement with previously measured USGS water surface slopes and slopes determined from USGS topographic maps. The accuracy of the mean of the uncalibrated daily estimates of discharge varied between reaches, ranging from 13% near Stevens Village (N = 90) to −21% at Eagle (N = 246) based on the absolute error, and 5% to −6% based on the error of the log of the estimates. Calibrating to the mean of USGS daily discharge estimates from the streamflow rating for the same period of record at each streamgage resulted in mean absolute errors ranging from 1% to 2%, and log errors ranging from 1% or less. The error pattern of the estimates shows that without calibration, even though the mean is well simulated, the high and low end values over the range of estimates may have significant bias.

Bjerklie, David M.↗
NASA NTRS1974

The Earth and Ocean Physics Applications Program (EOPAP). Ocean dynamics program

SEASAT-A is a research oriented program consisting of a spacecraft, precision ground tracking systems, and data processing and modelling capabilities that address both scientific and application programs problems in ocean surface dynamics for the EOPAP program. An array of active radar and passive microwave and infrared instruments allows for quantitative measurements of oceanic, atmospheric, and geodetic parameters under stormy wind and wave conditions, as well as over regions lying under a cloud cover.

Apel, J. R.↗
NASA NTRS1973

Atmospheric and surface properties of Mars obtained by infrared spectroscopy on Mariner 9

The infrared spectroscopy experiment on Mariner 9 obtained data over much of Mars. Interpretation of the thermal emission of Mars in terms of atmospheric temperatures, wind fields and dynamics, surface temperatures, surface pressure and topography, mineral composition, and minor atmospheric constituents including isotopic ratios, as well as a search for unexpected phenomena are reported.

Conrath, B.↗
DOE OSTI2024

Fine-tuning catalytic selectivity by modulating catalyst-environment interactions: CO 2 hydrogenation over Pd-based catalysts

Capturing catalytic behaviors under operational conditions is pivotal to gaining a mechanistic understanding and promoting the design of robust catalysts. The challenge lies in the difficulty of monitoring real-time surface dynamics driven by catalyst-environment interactions. Here, in this work, we introduce a framework based on density functional calculations and kinetic modeling. This framework significantly improves the accuracy of theoretical models’ descriptions of experimental observations by quantifying environmental impacts on surface phases and active sites. CO 2 hydrogenation over Pd-based catalysts is taken as a showcase. The observed selectivity variations of Pd and Pd-M bimetallic catalysts strongly correlate with hydrogen coverage maintained under typical CO 2 hydrogenation conditions. By reducing the amount of surface hydrogen, the selectivity tuned effectively from formic acid toward CO and methanol. This study not only deepens the comprehension of dynamics of active sites under active chemical conditions but also introduces an alternative opportunity for catalytic tuning by modulating catalyst-environment interactions.

03 NATURAL GAS↗
NASA NTRS2016

Spatial and Temporal Antarctic Ice Sheet Mass Trends, Glacio-Isostatic Adjustment, and Surface Processes from a Joint Inversion of Satellite Altimeter, Gravity, and GPS Data

We present spatiotemporal mass balance trends for the Antarctic Ice Sheet from a statistical inversion of satellite altimetry, gravimetry, and elastic-corrected GPS data for the period 2003-2013. Our method simultaneously determines annual trends in ice dynamics, surface mass balance anomalies, and a time-invariant solution for glacio-isostatic adjustment while remaining largely independent of forward models. We establish that over the period 2003-2013, Antarctica has been losing mass at a rateof -84 +/- 22 Gt per yr, with a sustained negative mean trend of dynamic imbalance of -111 +/- 13 Gt per yr. West Antarctica is the largest contributor with -112 +/- 10 Gt per yr, mainly triggered by high thinning rates of glaciers draining into the Amundsen Sea Embayment. The Antarctic Peninsula has experienced a dramatic increase in mass loss in the last decade, with a mean rate of -28 +/- 7 Gt per yr and significantly higher values for the most recent years following the destabilization of the Southern Antarctic Peninsula around 2010. The total mass loss is partly compensated by a significant mass gain of 56 +/- 18 Gt per yr in East Antarctica due to a positive trend of surface mass balance anomalies.

Martin-Espanol, Alba↗
NASA NTRS2006

Simulation of Lunar Surface Communications Network Exploration Scenarios

Simulations and modeling of surface-based communications networks provides a rapid and cost effective means of requirement analysis, protocol assessments, and tradeoff studies. Robust testing in especially important for exploration systems, where the cost of deployment is high and systems cannot be easily replaced or repaired. However, simulation of the envisioned exploration networks cannot be achieved using commercial off the shelf network simulation software. Models for the nonstandard, non-COTS protocols used aboard space systems are not readily available. This paper will address the simulation of realistic scenarios representative of the activities which will take place on the surface of the Moon, including selection of candidate network architectures, and the development of an integrated simulation tool using OPNET modeler capable of faithfully modeling those communications scenarios in the variable delay, dynamic surface environments. Scenarios for exploration missions, OPNET development, limitations, and simulations results will be provided and discussed.

Linsky, Thomas W.↗
NASA NTRS2018

Impact of Satellite Sea Surface Salinity Observations on ENSO Predictions from the GMAO S2S Forecast System

El Nino/Southern Oscillation (ENSO) has far reaching global climatic impacts and so extending useful ENSO forecasts would be of great benefit for society. However, one key variable that has yet to be fully exploited within coupled forecast systems is accurate estimation of near-surface ocean density. Satellite Sea Surface Salinity (SSS), combined with temperature, help to identify ocean density changes and associated mixing near the ocean surface. We assess the impact of satellite SSS observations for improving near-surface dynamics within ocean analyses and how these impact dynamical ENSO forecasts using the NASA GMAO (Global Modeling and Assimilation Office) Sub-seasonal to Seasonal (S2S_v2.1) coupled forecast system (Molod et al. 2018 - i.e. NASA's contribution to the NMME (National Multi-Model Ensemble) project). For all initialization experiments, all available along-track absolute dynamic topography and in situ observations are assimilated using the LETKF ( Local Ensemble Transform Kalman Filter) scheme similar to Penny et al., 2013. A separate reanalysis additionally assimilates Aquarius V5 (September 2011 to June 2015) and SMAP (Soil Moisture Active Passive) V4 (March 2015 to present) along-track data.We highlight the impact of satellite SSS on ocean reanalyses by comparing validation statistics of experiments that assimilate SSS versus our current prediction system that withholds SSS. We find that near-surface validation versus observed statistics for salinity are slightly degraded when assimilating SSS. This is an expected result due to known biases between SSS (measured by the satellite at approximately 1 centimeter) and in situ measurements (typically measured by Argo floats at 3 meters). On the other hand, a very encouraging result is that both temperature, absolute dynamic topography, and mixed layer statistics are improved with SSS assimilation. Previous work has shown that correcting near-surface density structure via gridded SSS assimilation can improve coupled forecasts. Here we present results of coupled forecasts that are initialized from the GMAO S2S reanalyses that assimilates/withholds along-track (L2) SSS. In particular, we contrast forecasts of the overestimated 2014 El Nino, the big 2015 El Nino, and the minor 2016 La Nina. For each of these ENSO scenarios, assimilation of satellite SSS improves the forecast validation. Improved SSS and density upgrades the mixed layer depth leading to more accurate coupled air/sea interaction.

Hackert, E.↗
DOE OSTI2025

Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles

Iron carbide (Fe x C y ) nanoparticles (NPs) are promising candidates for replacing platinum group metals in industrial applications, such as high-temperature Fischer–Tropsch synthesis. However, due to their amorphous nature, characterization of the active sites has been challenging experimentally and computationally. Here, using a combined density functional theory (DFT), neural network interatomic potential-assisted global optimization, and ensemble learning study, we evaluate dynamic surface changes associated with syngas (H and CO) interactions. For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe 182 C 88 NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). Once generated, the Fe 182 C 88 NP active sites and particle morphology are thoroughly characterized before the effects of syngas adsorbate interactions are explored by using DFT and molecular dynamics simulations. Lastly, we explore correlations between geometric and electronic features of the active sites and the adsorption of H (H ads ), using a regularized random forest machine learning algorithm. In doing so, we identified the Fe–C coordination number and p orbital occupancy as the most important descriptors affecting H ads . Furthermore, using a combined ML and quantum chemistry approach, our work demonstrates a general and efficient procedure for generating and probing complex surface phenomena on binary nanoparticles.

Adsorption↗
NASA NTRSDate not supplied

Making Better Use of Satellite Data: The Satellite Needs Working Group

The U.S. Group on Earth Observations (USGEO) initiated in 2016 the Satellite Needs Working Group (SNWG) to identify and communicate the Earth observation needs of U.S. federal agencies. The SNWG identifies such needs through a biennial survey followed by interviews and follow-up discussions by the satellite Earth data providers of the U.S. Government: the National Aeronautics and Space Administration (NASA), the National Oceanic and Atmospheric Administration (NOAA), and the U.S. Geological Survey (USGS). Solutions and services are identified that leverage current or upcoming satellite missions to meet the identified needs; implementation of services that are estimated to significantly increase the level of satisfaction of multiple U.S. agencies are funded by NASA. The SNWG process has resulted in the implementation of numerous services that have impacted operations of not only U.S. agencies but of academic and international institutions as well. Notable examples include the Harmonized Landsat Sentinel-2 project that leverages European Space Agency (ESA) and NASA satellite assets to generate a global, analysis-ready, surface reflectance product with a temporal resolution of two days; the Airborne Data Management Group that curates and provides access to relevant resources, information and data from existing and past NASA field campaigns; and the Dynamic Surface Water Extent product which consists of harmonized but independent water extents derived from both from optical and radar data. These and other products are hosted at the NASA Distributed Active Archive Centers (DAACs) for free and open access. The SNWG Management Office at NASA’s Interagency Implementation and Advanced Concepts Team (IMPACT) manages the implementation of selected solutions and, importantly, NASA’s response to the needs of federal agencies through a Stakeholder Engagement Program. The impact of implemented services and solutions is hampered without efforts to build capacity around the use of the services. The Stakeholder Engagement Program ensures relevant training and outreach to SNWG agencies in collaboration with each solution implementation team.

remote sensing↗