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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Charge-induced atomic strain as a predictor of structural phase transformation in rare-earth intermetallics

We present a descriptor based on charge-induced atomic strain in crystalline lattices for predicting structural phase transformations in rare-earth intermetallic compounds containing lanthanides and transition metals. The charge-induced local atomic strain was obtained from structural optimization of experimentally known crystalline phases using state of the art density-functional theory methods. The predictive power of the descriptor was evaluated on 𝑅⁢𝐸 2 ⁢In (𝑅𝐸 = rare earth) compounds, a class known for diverse phase transformations. We show that incorporating quantum-mechanical effects—such as local charge distribution, bonding, symmetry, and electronic structure—enhances the robustness of the descriptor. To gain further insight, we analyzed phononic and electronic behavior in Y 2 ⁢In and demonstrated that experimental phase transformations are captured only when atomic strain effects are included. The descriptor was further used to predict structural phase changes in (Y⁢b 1–𝑥 ⁢E⁢r 𝑥 ) 2 ⁢In and G⁡d 2 ⁡(I⁢n 1–𝑥⁢ A⁢l 𝑥 ), with predictions confirmed by x-ray powder diffraction. Here, while the current study is focused on lanthanide-based intermetallics, the underlying principles of the descriptor suggest potential applicability to other closely related classes of rare-earth intermetallics.

Density functional theory↗
DOE OSTI2026

Phosphorus sorption and its environmental predictors across pantropical forest soils sampled over the past decade

Tropical forest productivity is frequently constrained by soil phosphorus (P) availability, yet global Land Surface Model (LSM), which are used to simulate ecosystem processes, still represent P cycling in tropical regions only in a limited way, largely because of scarce observational data. Phosphorus adsorption and desorption of dissolved inorganic P to and from soil minerals (hereafter termed sorption), is an important process for predicting how much P is available to plants. This dataset was created to improve predictions of soil P sorption in tropical soils by identifying the isotherm equation that best describes pantropical soils. It includes raw measurements of environmental variables, such as soil properties and climate, together with P sorption data collected from 40 forest soil pits from 9 Forest Global Earth Observatory (ForestGEO) sites across 7 tropical countries during 2018-2022. The data are organized by site, country, and continent. Each site may include several soil pits. For each pit, P sorption was measured across a range of soil P concentrations to build sorption isotherm curves, typically with about 6 to 8 measurements per curve. While sorbed P varies across these concentration levels, the other environmental variables remain constant at the plot level.

Aluminum oxide↗
DOE OSTI2025

PowerModel-AI: A First On-the-Fly Machine-Learning Predictor for AC Power Flow Solutions

The real-time creation of machine-learning models via active or on-the-fly learning has attracted considerable interest across various scientific and engineering disciplines. These algorithms enable machines to build models autonomously while remaining operational. Through a series of query strategies, the machine can evaluate whether newly encountered data fall outside the scope of the existing training set. In this study, we introduce PowerModel-AI, an end-to-end machine learning software designed to accurately predict AC power flow solutions. We present detailed justifications for our model design choices and demonstrate that selecting the right input features effectively captures load flow decoupling inherent in power flow equations. Our approach incorporates on-the-fly learning, where power flow calculations are initiated only when the machine detects a need to improve the dataset in regions where the model’s suboptimal performance is based on specific criteria. Otherwise, the existing model is used for power flow predictions. This study includes analyses of five Texas A&M synthetic power grid cases, encompassing the 14-, 30-, 37-, 200-, and 500-bus systems. The training and test datasets were generated using PowerModels.jl, an open-source power flow solver/optimizer developed at Los Alamos National Laboratory, NM, USA.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1973

Models of man as a suboptimal predictor

Models of man making predictions of future states of discrete linear dynamic systems are considered. The task is forced-pace, but the pace is slow enough to eliminate the effects of reaction time and neuromuscular lag. The best of the several models considered includes the constraints of limited memory and observation noise.

Rouse, W. B.↗
NASA NTRS1976

LACIE performance predictor final operational capability program description, volume 1

The program EPHEMS computes the orbital parameters for up to two vehicles orbiting the earth for up to 549 days. The data represents a continuous swath about the earth, producing tables which can be used to determine when and if certain land segments will be covered. The program GRID processes NASA's climatology tape to obtain the weather indices along with associated latitudes and longitudes. The program LUMP takes substrata historical data and sample segment ID, crop window, crop window error and statistical data, checks for valid input parameters and generates the segment ID file, crop window file and the substrata historical file. Finally, the System Error Executive (SEE) Program checks YES error and truth data, CAMS error data, and signature extension data for validity and missing elements. A message is printed for each error found.

Source record↗
NASA NTRS1976

LACIE performance predictor final operational capability program description, volume 2

Given the swath table files, the segment set for one country and cloud cover data, the SAGE program determines how many times and under what conditions each segment is accessed by satellites. The program writes a record for each segment on a data file which contains the pertinent acquisition data. The weather data file can also be generated from a NASA supplied tape. The Segment Acquisition Selector Program (SACS) selects data from the segment reference file based upon data input manually and from a crop window file. It writes the extracted data to a data acquisition file and prints two summary reports. The POUT program reads from associated LACIE files and produces printed reports. The major types of reports that can be produced are: (1) Substrate Reference Data Reports, (2) Population Mean, Standard Deviation and Histogram Reports, (3) Histograms of Monte Carlo Statistics Reports, and (4) Frequency of Sample Segment Acquisitions Reports.

Source record↗
NASA NTRS1984

Airborne infrared low level wind shear predictor

The operating principles and test performance of an airborne IR (13-16 micron) temperature-sensing detection and warning system for low-level wind shear (LLWS) are presented. The physics of LLWS phenomena and of the IR radiometer are introduced. The cold density-current outflow or gust front related to LLWS is observed in the IR spectrum of CO2 by a radiometer with + or - 0.5-C accuracy at 0.5-Hz sampling rate; LLWS alerts are given on the basis of specific criteria. Test results from the JAWS experiments conducted at Denver in July 1982, are presented graphically and discussed. The feasibility of the passive IR system is demonstrated, with an average warning time of 51 sec, corresponding to a distance from touchdown of about 2 miles.

Kuhn, P. M.↗
NASA NTRS1985

Visceral predictors of cardiovascular deconditioning in late middle-aged men

A number of visceral and behavioral factors connected with cardiovascular deconditioning were investigated, in order to identify a method for predicting the degree of orthostatic intolerance to spaceflight in several late-middle-aged men (55-65 years). Preliminary measurements were made of: mean arterial blood pressure plasma cortisol levels; and norepinephrine levels. Measurements of core temperature; plasma epinephrine level and subjective arousal from sleep were also obtained. Pairwise correlations were found for each of the variables and the time-to-blackout due centrifugal acceleration of up to +3 Gz. It is shown that the men with relatively low resting blood pressure were at greater risk of developing the clinical signs of cardiovascular deconditioning than were the men with higher basal blood pressure. Some applications of the experimental results to the development of selection criteria for Shuttle crews are discussed.

Goldwater, D. J.↗