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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗
DOE OSTI2023

Metamodels for Rapid Analysis of Large Sets of Building Designs for Robotic Constructability: Technology Demonstration Using the NASA 3D Printed Mars Habitat Challenge

Disruptive robotic construction technologies such as additive deposition of cementitious materials like concrete (or "3D concrete printing") require the synchronous operation of multiple pieces of equipment in the production setup. In such an environment, it is crucial to simulate the robotic motions (for toolpath clashes) and the cementitious material behavior (for toolpath failures) to ensure fail-proof constructability of the envisioned building geometry. However, toolpath clash detection requires 4D simulations of the production setup, which are computationally graphics intensive, whereas toolpath failure detection requires actual 3D printing of test parts from the geometry to identify areas prone to failure while 3D printing, which is physically tedious. Both these processes, being computationally and physically intensive, have largely curtailed designers from simulating and exploring large sets of design options with varying geometries and toolpath configurations. To overcome this and allow designers to explore large sets of design possibilities, this paper proposes two novel computational metamodels capable of performing robotic toolpath clash detection and failure detection with significantly reduced times than the earlier approaches. The developed metamodels were used to rapidly simulate large sets of building design options for robotic constructability in the NASA 3D-Printed Mars Habitat Challenge.

clash detection↗
DOE OSTI2025

Rapid analysis of 237 Np and Pu isotopes in unseparated sample matrices using ICP-MS/MS

Inductively coupled plasma tandem mass spectrometry (ICP-MS/MS) is an emerging technique for measuring actinide isotopes when assessing pre- and post- detonation nuclear material. In this study, ICP-MS/MS was investigated for direct Np and Pu quantitation in unseparated, dissolved bulk soil matrices. To achieve this, purified nitric oxide (NO) was investigated for the reactivity of Th, Np, U, Pu, Am, and Cm. Purifying NO prior to the collision reaction cell (CRC) results in increased sensitivity and allows for higher gas flows to be utilized for the removal of interferences. Here, the interference from uranium hydrides was mitigated to less than 3.85 x 10 -11 . This method was demonstrated on standard reference materials which were measured for 237 Np and 238,239,240 Pu in dilute sample digestions. The 238 Pu measurement was validated by spiking into a standard reference material and was accurately measured with an excess of 85000 of 238 U.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Rapid spatial analysis of surrogate TRISO fuel particles using laser-induced breakdown spectroscopy image analysis

Laser-induced breakdown spectroscopy (LIBS) mapping enables rapid elemental and spatial analysis of solid samples. In this work, surrogate TRi-structural ISOtropic (TRISO) particles with various layers consisting of Zr, W, C, and Si were used to demonstrate the use of a new thickness measurement tool developed to analyze elemental images generated from LIBS maps. Zr particles with varying outer-layer thicknesses ranging from 16 to 32 μm were measured with scanning electron microscopy with energy dispersive spectroscopy (SEM-EDS) and LIBS with both a complementary metal-oxide-semiconductor (CMOS) detector and an intensified charged coupled device (ICCD) detector. LIBS maps of particles were completed using CMOS and ICCD spectrometers with effective spatial resolutions of 4 and 2 μm, respectively. The novel thickness measurement tool identified layer regions within a LIBS map and then identified the locations of the boundaries between these layers. The tool then generated up to 1000 random profiles stemming radially from the center region, which were used to measure the layer thickness/radius. This image analysis tool demonstrated LIBS's ability to provide values comparable with SEM-EDS (3.7% relative difference) along with a 95% reduction in measurement time. Furthermore, the precision of these measurements was on par with the SEM-EDS measurements at <15% relative standard deviation. Following the analysis of the Zr particles, W particles with increased complexity (e.g., five versus three layers) were analyzed using both the CMOS and ICCD spectrometers simultaneously. The spatial dimensions were extracted with an average relative difference of 2.7% and an average relative standard deviation of 9%.

Andrews, Hunter B. [Oak Ridge National Laboratory ↗
DOE OSTI2024

Challenges in the Use of AI-Driven Non-Destructive Spectroscopic Tools for Rapid Food Analysis

Routine, remote, and process analysis for foodstuffs is gaining attention and can provide more confidence for the food supply chain. A new generation of rapid methods is emerging both in the literature and in industry based on spectroscopy coupled with AI-driven modelling methods. Current published studies using these advanced methods are plagued by weaknesses, including sample size, abuse of advanced modelling techniques, and the process of validation for both the acquisition method and modelling. This paper aims to give a comprehensive overview of the analytical challenges faced in research and industrial settings where screening analysis is performed while providing practical solutions in the form of guidelines for a range of scenarios. After extended literature analysis, we conclude that there is no easy way to enhance the accuracy of the methods by using state-of-the-art modelling methods and the key remains that capturing good quality raw data from authentic samples in sufficient volume is very important along with robust validation. A comprehensive methodology involving suitable analytical techniques and interpretive modelling methods needs to be considered under a tailored experimental design whenever conducting rapid food analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rapid Quantification of 237 U Specific Activity for Nuclear Forensics

In the event of an unattributed nuclear explosion, rapid assessment of the short-lived uranium isotope activity and mass can provide valuable information for subsequent forensic analysis. Rapid analysis in the field is enabled by using microfluidic chemistry and deployable instrumentation. Here, this work presents a flow chemistry system, controlled in LabVIEW, that integrates three functionalities: (1) selective extraction of uranium from the sample matrix via a 3D-printed supported liquid membrane module; (2) UV–visible absorbance spectrophotometry to measure the total uranium concentration in the strip flow; and (3) a portable CdTe γ-ray spectrometer coupled to a 3D-printed flow cell to measure 237 U activity concentration in the strip solution. The system was calibrated using standard solutions, and its functionality was demonstrated using a solution of depleted uranium spiked with 237 U. Uranium concentrations of 40–5000 μg/mL were directly quantified online using a 100 mm optical flow cell, while concentrations of 0.5–10 μg/mL were quantified online using a colorimetric reagent. The mass concentration measurement takes approximately 60 min while the activity concentration via γ-ray spectrometry varies depending on the activity of 237 U, with 1 kBq/mL requiring about 30 min of acquisition time to obtain <10% uncertainty at 1σ. This platform provides a fieldable approach for quantifying uranium mass and radioactivity relevant to postdetonation nuclear debris.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

New capabilities for rapid depletion analysis of pebble-bed reactors in SCALE

The SCALE Leap-In for Cores at Equilibrium (SLICE) method leverages capabilities available in the SCALE modeling and simulation suite to facilitate rapid estimation of equilibrium core inventories for flowing-pebble reactor systems in support of a variety of fuel cycle applications. New capabilities that compliment the SLICE method have been developed for the ORIGAMI interface to ORIGEN in SCALE to facilitate rapid depletion calculations for flowing-pebble systems. New features include a more generalized and flexible means of specifying interpolation dimensions, the ability to evaluate pebbles moving through user-defined “axial zones” in each of the pebble’s multiple passes through the core, and the treatment of differential velocities across radial channels (representing both pebble-to-pebble and wall-to-pebble friction effects). ORIGAMI thus provides an efficient user interface to define a pebble’s path and irradiation histories of its multiple passes through the core to calculate the pebble’s time-dependent inventories, which can be useful in various applications domains such as safeguards, criticality safety, and disposal analyses. The consistency of new ORIGAMI approach was verified against the solution obtained using the SLICE method with ORIGEN-ARP, showing excellent agreement.

Skutnik, Steven E. [Oak Ridge National Laboratory ↗
DOE OSTI2023

SSGUI v1.0

SSGUI is a web-based application that integrates the integrative genomics browser (IGV) with upstream alignment pipelines enabling rapid analysis of a batch of next-generation sequencing (NGS) samples. The input to SSGUI is an NGS file system directory that is organized by experiment and reference sequence. The output is an online dashboard containing various sequencing statistics for each sample and an integrated IGV plugin enabling rapid analysis of aligned NGS reads.

Kulawik, Mark↗
DOE OSTI2025

Rapid isotopic analysis of uranium microparticles via SP-ICP-TOF-MS

Inductively coupled plasma – time-of-flight – mass spectrometry (ICP-TOF-MS) was employed for the isotopic analysis of uranium particles of varying 235 U enrichment levels. Here, a single particle (SP)-based introduction scheme was employed such that individual particles, in a suspension, were analyzed. The uranium oxide microparticles were comprised of depleted uranium (DU, 235 U/ 238 U of 0.0017316(14)), natural uranium (NU, 235 U/ 238 U of 0.0072614(39)), and low enriched uranium (LEU, 235 U/ 238 U of 0.051025(15)). The percent relative difference of the SP-ICP-TOF-MS measured isotopic ratios compared to the expected values for the DU, NU, and LEU particle populations were 8.75, 0.12, and 1.23 %, respectively. After characterization, the DU and NU particles were doped within a complex sample matrix (Arizona Test Dust) containing Fe, Ti, Al, and Si particles, among others. Then, the suspension was analyzed via SP-ICP-TOF-MS and the detected particles were classified as DU or NU based on their measured 235 U/ 238 U ratio. In the same analysis, the matrix particles (i.e., Al, Fe, and Ti) were detected, demonstrating the simultaneous nuclide detection provided by the measurement platform. The presented SP-ICP-TOF-MS methodology for uranium particle characterization proved to be a high throughput method for detecting and isotopically discerning uranium particles with varying enrichment levels, in a complex matrix.

Stanberry, Jordan S. [Oak Ridge National Laborator↗
DOE OSTI2023

Influence of ambient gas on self-reversal in Li transitions relevant to isotopic analysis

Laser induced breakdown spectroscopy is a promising, rapid analysis method for the detection and quantification of Li and its isotopes needed in geochemical, nuclear, and energy storage applications. However, spectral broadening in laser produced plasmas, presence of fine and hyperfine structures, and self-reversal effects make Li isotopic analysis via laser induced breakdown spectroscopy challenging. The present study explores the influence of Ar, N 2 , and He ambient gases over the pressure range of 0.05 - 100 Torr on line broadening and self-reversal of the Li I transition with the greatest isotopic shift in the VIS spectral region (i.e., ≈670.8 nm, ≈15.8 pm isotopic shift). We perform spatially and temporally resolved optical emission spectroscopy of plasmas produced via laser ablation of LiAlO 2 substrates. Our results show that the self-reversal and linewidth is reduced at lower pressures for all gases, and using optimized plasma conditions with chemometric methods, the 6 Li/ 7 Li isotopic ratios can be predicted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗