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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effect of lot microstructure variations on detonation performance of the triaminotrinitrobenzene (TATB)-Based insensitive high explosive PBX 9502

PBX 9502 is an important insensitive high explosive due to its combination of safety properties and detonation performance. It is a polymer-bonded formulation consisting of 95 wt.% 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as the high explosive crystal, bound with Kel F-800 (FK-800), a co-polymer of chlorotrifluoroethylene and vinylidene-fluoride. Two different types are used, one known as virgin that uses only pristine manufactured TATB, and a second known as recycled that has 50 wt.% of its TATB reclaimed from machining scraps of previously pressed virgin PBX 9502. Recycled lots have a higher percentage of fine particles compared to virgin lots, due to the fracturing and damage sustained by TATB crystals during pressing. We examine the influence that this TATB microstructure difference between virgin and recycled PBX 9502 has on detonation performance properties. New rate-stick geometry diameter effect, detonation front shape and cylinder expansion test data are obtained for two previously uncharacterized virgin lots and one recycled lot of PBX 9502. This is combined with previously published data for one virgin and one recycled lot for evaluation purposes. Detonation shock dynamics model calibrations are conducted on each of the five lots to provide an assessment of the detonation timing characteristics of virgin versus recycled PBX 9502 lots. For two of the virgin lots, detonations propagate slower in the rate-stick geometry than those in the two recycled lots. However, the other virgin lot tested has propagation rates comparable to that of the recycled lots for larger diameter rate-sticks. The latter result, though, is shown to be geometry dependent and depends on the range of detonation curvatures accessed in different geometries. New copper-confined, cylinder expansion tests are conducted on each of the three virgin and two recycled lots to obtain detonation product Jones-Wilkins-Lee equations of state, enabling an assessment of the metal push capabilities for each of the five lots. We find that the metal push capabilities, characterized by the evolution of the heat of detonation with volume, are similar between the virgin and recycled lots. Thus, changes in microstructure between different PBX 9502 lots seemingly affect the rate of reaction, but not the overall energy content.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Developing and tuning a community scale energy model for a disadvantaged community

This work describes the development of a community-scale energy model for a mixed-use low-income community located in Huntington Beach, CA. An accurate community-scale energy model is useful for evaluating the use of limited capital resources used to invest in clean energy technologies. This work lays out the process of developing such a model while relying primarily on publicly available data and highlighting critical partnerships necessary for model development success. The primary contribution of this work is the demonstration of the process used to develop an accurate energy model for a disadvantaged community when minimal building and energy use data is available. The heart of the model is the physics-based community scale energy modeling platform URBANopt. Using a bottom-up load modeling approach, energy simulated energy use falls within 3% or less of aggregate annual utility data, and within 10% or less aggregate monthly utility data. The demonstrated model development and tuning process can be used by others to characterize other atypical communities, which may differ significantly from prototypical models.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

The physics of desiccation cracks 1: Ductile fracturing and dependence on relative humidity

Ductile deformation is ubiquitously found in the shrinkage of geomaterials. The existence of ductility requires elastoplastic mechanics when analyzing the structure deformation under external stress. Here, in this work, we explore the physics of ductile fracturing based on the results from desiccation experiments and triaxial tests. By using the digital image correlation (DIC) method to generate the strain maps of samples undergoing desiccation cracking under different relative humidities, we obtain results showing the previously postulated Cnoidal Wave ductile failure patterns propagating under atmospheric condition-controlled crack velocities. We then correlate these observations with rate-dependent plasticity models calibrated through triaxial tests undergoing several unloading–reloading cycles and velocity stepping. This work demonstrates the necessity to consider ductility in soil cracking, indicating that the formation of crack patterns in soil desiccation is a slow and predictable process.

58 GEOSCIENCES↗
DOE OSTI2018

Copper enrichments in the Kimberley formation in Gale crater, Mars: Evidence for a Cu deposit at the source

Copper quantification with laser induced breakdown spectroscopy (LIBS) using a univariate calibration model enables the ChemCam instrument onboard the Curiosity rover to measure unusually elevated Cu concentrations in potassic sandstones and Mn-oxide-bearing fracture fills in the Kimberley region of Gale crater, Mars. Mostly, the copper phases occurring in sedimentary bedrock are associated with detrital silicates, including feldspars, pyroxenes and K-phyllosilicates, likely coming from a potassic igneous source near the northern crater rim, while those present in the fractures are likely adsorbed on the surface of manganese oxides. These two different mineralogical associations imply at least two distinct processes: Cu enrichment in bedrock at the source, likely during crystallization of the igneous silicates, and adsorption of Cu on Mn-oxides precipitated from groundwater that encountered oxidizing conditions within fractures in the bedrock. Finally, the potassic sediments enriched in copper may be evidence of a porphyry copper deposit or an impact-induced hydrothermal deposit in the source region.

58 GEOSCIENCES↗
DOE OSTI2021

Low global warming potential (GWP) refrigerant supermarket refrigeration system modeling and its application

As an environmentally friendly low global warming potential (GWP) refrigerant, Carbon dioxide (CO 2 ) has continuously gained popularity and research attention as alternative refrigerant for supermarket refrigeration system. In this paper, to fulfill the increasing need of accurate Low-GWP supermarket refrigeration models for development of supervisory level control and optimization strategies, a high fidelity model is developed for CO 2 transcritical supermarket refrigeration system which includes compressor rack of low temperature (LT) compressors and medium temperature (MT) compressors, air-cooled gas cooler, evaporator, expansion valves and other auxiliary equipment. A resistance-capacity model structure is proposed to simulate the display cases. Semi-thermodynamic models are proposed to estimate reciprocating compressors volumetric efficiency and power consumption. Furthermore the zone modeling approach is used for evaporator simulation, and air-cooled gas cooler is modeled with distributed modeling method. The expansion valve simulation is based on orifice flow model. To calibrate these models, both manufacture performance data and experimental data are used. The experiments are conducted with a full instrumental CO 2 supermarket refrigeration system installed in Oak Ridge National Lab Flexible Research Platform (FRP). The simulation model can predict the system performance, including power consumption, cooling capacity, mass flow rate, temperature, and pressure, with high accuracy (within ±4%) compared to experimental data. In addition, this developed model has been used to create the system optimum high side pressure for high side expansion valve control, and to generate wide operating range simulation data for developing the batter-equivalent commercial refrigeration system model which can be used in grid interactive control development.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Non-destructive measurement and real-time monitoring of apple hardness during ultrasonic contact drying via portable NIR spectroscopy and machine learning

Portable near-infrared spectrometer in the spectral range of 900–1700 nm was evaluated for the first time to assess and monitor apple hardness in real-time during ultrasonic drying. Calibration models were developed using PLS and ANN, and their performances were evaluated by internal leave-one-out cross-validation and an external dataset. Several pre-treatments including standard normal variate (SNV), multiplicative scatter correction (MSC), Savitzky–Golay first and second derivatives were employed to examine the effects of spectral variations in hardness prediction. Seven important wavelengths were selected using weighted regression coefficients to develop a simple MLR model to facilitate the model interpretation and circumvent noise. The models using PLS, MLR, and ANN with selected wavelengths predicted the apple hardness with R 2 p of 0.91, 0.91, 0.95, and RMSEP of 14.78, 14.85, and 12.46 N, respectively. Finally, the results indicate that portable NIR spectrometers are quite promising for real-time monitoring of apple hardness during ultrasonic drying.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Geometry-based, Gaussian profile model for optical knife-edge displacement sensor

This article describes an analytical model for the well-known optical knife-edge displacement sensor that predicts the relationship between the knife-edge displacement and photointerrupter output. The model includes: 1) the geometry of a rectangular knife-edge profile penetrating a circular laser beam perpendicular to the beam axis; and 2) the Gaussian intensity profile for the beam cross-section. A comparison between the model predictions and measured photointerrupter for a linear range of knife-edge displacements is provided. It is shown that good agreement is obtained without model calibration.

42 ENGINEERING↗
DOE OSTI2016

Seasonal variability of multiple leaf traits captured by leaf spectroscopy at two temperate deciduous forests

Understanding the temporal patterns of leaf traits is critical in determining the seasonality and magnitude of terrestrial carbon, water, and energy fluxes. However, we lack robust and efficient ways to monitor the temporal dynamics of leaf traits. Here we assessed the potential of leaf spectroscopy to predict and monitor leaf traits across their entire life cycle at different forest sites and light environments (sunlit vs. shaded) using a weekly sampled dataset across the entire growing season at two temperate deciduous forests. In addition, the dataset includes field measured leaf-level directional-hemispherical reflectance/transmittance together with seven important leaf traits [total chlorophyll (chlorophyll a and b), carotenoids, mass-based nitrogen concentration (N mass ), mass-based carbon concentration (C mass ), and leaf mass per area (LMA)]. All leaf traits varied significantly throughout the growing season, and displayed trait-specific temporal patterns. We used a Partial Least Square Regression (PLSR) modeling approach to estimate leaf traits from spectra, and found that PLSR was able to capture the variability across time, sites, and light environments of all leaf traits investigated (R 2 = 0.6–0.8 for temporal variability; R 2 = 0.3–0.7 for cross-site variability; R 2 = 0.4–0.8 for variability from light environments). We also tested alternative field sampling designs and found that for most leaf traits, biweekly leaf sampling throughout the growing season enabled accurate characterization of the seasonal patterns. Compared with the estimation of foliar pigments, the performance of N mass , C mass and LMA PLSR models improved more significantly with sampling frequency. Our results demonstrate that leaf spectra-trait relationships vary with time, and thus tracking the seasonality of leaf traits requires statistical models calibrated with data sampled throughout the growing season. In conclusion, our results have broad implications for future research that use vegetation spectra to infer leaf traits at different growing stages.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Part 2: Forensic attribution profiling of Russian VX in food using liquid chromatography-mass spectrometry

This work is part two of a three-part series in this issue of a Sweden-United States collaborative effort towards the understanding of the chemical attribution signatures of Russian VX (VR) in synthesized samples and complex food matrices. We describe the sourcing of VR present in food based on chemical analysis of attribution signatures by liquid chromatography-tandem mass spectrometry (LC-MS/MS) combined with multivariate data analysis. Analytical data was acquired from seven different foods spiked with VR batches that were synthesized via six different routes in two separate laboratories. The synthesis products were spiked at a lethal dose into seven food matrices: water, orange juice, apple purée, baby food, pea purée, liquid eggs and hot dog. After acetonitrile sample extraction, the samples were analyzed by LC-MS/MS operated in MRM mode. A multivariate statistical calibration model was built on the chemical attribution profiles from 118 VR spiked food samples. Using the model, an external test-set of the six synthesis routes employed for VR production was correctly identified with no observable major impact of the food matrices to the classification. The overall performance of the statistical models was found to be exceptional (94%) for the test set samples retrospectively classified to their synthesis routes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Mineral carbonate dissolution with increasing CO 2 pressure measured by underwater laser induced breakdown spectroscopy and its application in carbon sequestration

In this study, the ability of laser-induced breakdown spectroscopy (LIBS) to measure the in situ aqueous dissolution of various mineral carbonates with increasing CO 2 pressure was examined. Dissolution experiments included four geologically common mineral carbonates (CaCO 3 , MgCO 3 , MnCO 3 , SrCO 3 ) and the CO 2 pressure ranged from ambient to 250 bar. The ensuing plasma emission was spectrally analyzed, and the intensities of Ca, Mg, Mn, and Sr emission lines were used to monitor the respective metal cations released to the aqueous solution. The strong emission lines of Ca (Ca II 393.36, Ca II 396.84, Ca I 422.67 nm), Mg (unresolved magnesium doublet: Mg I 383.230, Mg I 383.829 nm), Mn (unresolved manganese triplet: Mn I 403.076, Mn I 403.307, Mn I 403.449 nm), and Sr (Sr II 407.77, Sr II 421.55, Sr I 460.73 nm) were identified in the spectra. The amounts of metals released from their respective carbonates were estimated at different time intervals following the CO 2 injection (5 m, 1, 2, 3, 4, 24 h) and at different pressures (50, 100, 150, 200, 250 bar) using calibration models developed at corresponding pressure settings. The results demonstrated that the pressure-induced dissolution of all carbonates was consistent with their expected and selective pH-dependent solubility. The dissolution rate of CaCO 3 , MgCO 3 , and SrCO 3 was found to be higher than that of MnCO 3 . The dissolution of constituents in a Mt. Simon sandstone associated with a deep saline reservoir at elevated CO 2 pressure was also studied and Ca release was quantified. The results demonstrated that real-time monitoring of carbonate dissolution by LIBS may provide a useful indirect detection system indicative of CO 2 leakage from geologic carbon storage sites.

58 GEOSCIENCES↗
DOE OSTI2026

A Review and Outlook on Experimental Advances and Innovations in Geological CO 2 Storage: Insights from Depleted Gas Reservoirs and Saline Aquifers

Geological storage of carbon dioxide (CO 2 ) in depleted gas reservoirs and deep saline aquifers is a key part of global decarbonization efforts. As carbon capture and storage advances toward commercial-scale deployment, the credibility and scalability of laboratory experiments are increasingly vital for guiding safe and effective field implementation. This review offers a comprehensive, cross-scale evaluation of experimental methodologies, including core flooding, high-pressure, high-temperature systems, microfluidic visualization, and emerging systems such as multilayer commingled/compartmentalized core flooding, 3D-printed micromodels, and AI-powered digital twins. These innovations are demonstrated to enhance representativeness, reproducibility, and real-time insight, thereby addressing the limitations of conventional workflows. A critical analysis of methodological gaps, such as inconsistent pressure–temperature conditions, oversimplified brine chemistry, and a lack of standardization, reveals experimental sources of scale translation errors and performance uncertainty. By comparing the unique challenges of depleted gas reservoirs (such as low water saturation and legacy well leakage) to those of saline aquifers (including pressure buildup and caprock integrity), this review identifies formation-specific priorities for experimental design. Novel contributions include a synthesis of best practices, integration strategies for model calibration, and recommendations for standardizing core handling, saturation procedures, and reporting protocols. Furthermore, this work serves as a guide for developing robust, field-relevant experimental strategies that can increase the deployment and regulatory acceptance of CO 2 storage technologies at scale.

58 GEOSCIENCES↗
DOE OSTI2020

Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals

Time courses of compound concentrations in plasma are used in chemical safety analysis to evaluate the relationship between external administered doses and internal tissue exposures. This type of experimental data is rarely available for the thousands of non-pharmaceutical chemicals to which people may potentially be unknowingly exposed but is necessary to properly assess the risk of such exposures. In vitro assays and in silico models are often used to craft an understanding of a chemical’s pharmacokinetics; however, the certainty of the quantitative application of these estimates for chemical safety evaluations cannot be determined without in vivo data for external validation. To address this need, we present a public database of chemical time-series concentration data from 567 studies in humans or test animals for 144 environmentally-relevant chemicals and their metabolites (187 analytes total). All major administration routes are incorporated, with concentrations measured in blood/plasma, tissues, and excreta. We also include calculated pharmacokinetic parameters for some studies, and a bibliography of additional source documents to support future extraction of time-series. In addition to pharmacokinetic model calibration and validation, these data may be used for analyses of diferential chemical distribution across chemicals, species, doses, or routes, and for meta-analyses on pharmacokinetic studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Exciton dissociation at donor-acceptor heterojunctions: Dynamics using the collective effective mode representation of the spin-boson model

Following the recent quantum dynamics investigation of the charge transfer at an oligothiophene-fullerene heterojunction by the multi-configuration time dependent Hartree method [H. Tamura, R. Martinazzo, M. Ruckenbauer and I. Burghardt, J. Chem. Phys. 137, 22A540 (2012)], we revisit the transfer process by a perturbative non-Markovian master equation treated by the time local auxiliary density matrix approach. We compare the efficiency of the spin-boson model calibrated by quantum chemistry with the effective mode representation. A collective mode is extracted from the spin-boson spectral density. It is weakly coupled to a residual bath of vibrational modes, allowing second-order dynamics. The electron transfer is analyzed for a sampling of inter-fragment distances showing the fine interplay of the electronic coupling and energy gap on the relaxation. The electronic coherence, expected to play a role in the process, is preserved during about 200 fs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Angular ion species distribution in droplet-based laser-produced plasmas

The angular distribution of the ion species generated from a laser irradiated droplet target is measured. The employed instrument was an electrostatic energy analyzer with differential pumping. Singly and doubly charged ions were detected at an argon ambient gas pressure of 2 × 10{sup −2} mbar. The amount of Sn{sup +} and Sn{sup 2+} and their kinetic energy is measured from 45° to 120° from the laser axis. Sn{sup +} expands approximately isotropically, and Sn{sup 2+} expansion is peaked towards the incoming laser radiation. The singly charged ion kinetic energy is close to constant over the measurement range, while it decreases by around 30% for Sn{sup 2+}. A calibrated model of the ion expansion that includes recombinations correctly predicts the mean ion charge distribution. The model is able to qualitatively estimate the influence of the laser wavelength on the mean ion charge distribution. The results show a more pronounced isotropic distribution for shorter wavelengths, and a more forward-peaked distribution for longer wavelengths. The ion charge distribution expected without the ambient gas is estimated through the measured ion kinetic energy. The presence of the ambient gas results in a decrease of the mean ion charge state and a decrease in angular anisotropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Radiative and non-radiative recombinations in tensile strained Ge microstrips: Photoluminescence experiments and modeling

Tensile germanium microstrips are candidate as gain material in Si-based light emitting devices due to the beneficial effect of the strain field on the radiative recombination rate. In this work, we thoroughly investigate their radiative recombination spectra by means of micro-photoluminescence experiments at different temperatures and excitation powers carried out on samples featuring different tensile strain values. For sake of comparison, bulk Ge(001) photoluminescence is also discussed. The experimental findings are interpreted in light of a numerical modeling based on a multi-valley effective mass approach, taking in to account the depth dependence of the photo-induced carrier density and of the self-absorption effect. The theoretical modeling allowed us to quantitatively describe the observed increase of the photoluminescence intensity for increasing values of strain, excitation power, and temperature. The temperature dependence of the non-radiative recombination time in this material has been inferred thanks to the model calibration procedure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Transfer learning driven design optimization for inertial confinement fusion

Transfer learning is a promising approach to create predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations and then partially retrained on sparse sets of experimental data to adjust predictions to be more consistent with reality. Previously, this technique has been used to create predictive models of Omega [Humbird et al., IEEE Trans. Plasma Sci. 48, 61–70 (2019)] and NIF [Humbird et al., Phys. Plasmas 28, 042709 (2021); Kustowski et al., Mach. Learn. 3, 015035 (2022)] inertial confinement fusion (ICF) experiments that are more accurate than simulations alone. Here, in this work, we conduct a transfer learning driven hypothetical ICF campaign in which the goal is to maximize experimental neutron yield via Bayesian optimization. The transfer learning model achieves yields within 5% of the maximum achievable yield in a modest-sized design space in fewer than 20 experiments. Furthermore, we demonstrate that this method is more efficient at optimizing designs than traditional model calibration techniques commonly employed in ICF design. Such an approach to ICF design could enable robust optimization of experimental performance under uncertainty.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Measuring and simulating ice–ablator mix in inertial confinement fusion

Fuel–ablator mix has been established as a major performance degrading effect in the burning plasma regime of recent inertial confinement fusion (ICF) experiments. As such, the study of fuel–ablator mix with experiments and simulations can provide valuable insight for our understanding of these experiments and establish a path for even higher yields and increased robustness. Here we present a novel high-yield experimental ICF design that is motivated by recent experiments measuring ice–ablator mix with a CH ablator instead of a high-density carbon (HDC) ablator. Here we review these experiments in more detail and describe the modeling assumptions and parameters used to obtain agreement with the data from implosion and burn simulations with mix. Using this mix model calibrated a posteriori to the experimental data, we design an implosion that uses a CH ablator that is predicted to achieve better performance than a recent experiment that achieved net target gain of 1.5 in HDC. Because hydrodynamic instabilities are greatly reduced with this new design, we also expect a high reproducibility at the same implosion adiabat as current record yield experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗