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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dialing in Direct Air Capture of CO 2 by Crystal Engineering of Bis-iminoguanidines

Direct air capture (DAC) technologies that extract carbon dioxide from the atmosphere via chemical processes have the potential to restore the atmospheric CO 2 concentration to an optimal level. This study elucidates structure-property relationships in DAC by crystallization of bis-iminoguanidine (BIG) carbonate salts. Here, their crystal structures are analyzed by X-ray and neutron diffraction to accurately measure key structural parameters including molecular conformations, hydrogen bonding, and π-stacking. Experimental measurements of key properties, such as aqueous solubilities and regeneration energies and temperatures, are complemented by first-principles calculations of lattice and hydration free energies, as well as free energies of reactions with CO 2 , and BIG regenerations. Minor structural modifications in the molecular structure of the BIGs are found to result in major changes in the crystal structures and the aqueous solubilities within the series, leading to enhanced DAC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Utilizing biochars to stabilize mercury in contaminated floodplain sediment: Implications on mercury remediation

Major weather events contribute to the mobility and remobilization of legacy mercury (Hg) contamination and sequestration within sediments. Remediation using biochar as a soil amendment is a useful technique to immobilize and decrease Hg toxicity. This study explored whether biochar application is effective at stabilizing labile mercury (LaHg) from floodplain sediment. Controlled mesocosms simulating contamination events and flooding conditions were conducted. Floodplain sediment, which experiences annual periodic flooding, was collected. Sediment was spiked with inorganic Hg, applied with different types of biochar, and experienced simulated flooding events. Four types of biochar, pure rice husk (RH), pure peanut hull (PH), sulfur-modified rice husk (SMRH), and sulfur-modified peanut hull (SMPH), were applied at 10 and 40 g/kg rates (i.e., RH 10, RH 40; PH 10, PH 40, SMRH 10, SMRH 40, SMPH 10, SMPH 40). Total Hg, methylmercury, and LaHg concentrations were analyzed by coupling with redox potential measurements. Results indicate that SMRH 10, PH 10, PH 40, SMPH 10, and SMPH 40 successfully remediate Hg by stabilizing and reducing LaHg species from floodplain sediment. However, a high Hg methylation potential was observed with unsulfated and sulfated peanut hulls (PH 10, PH 40, SMPH 10, and SMPH 40), as they tend to create a reducing microenvironment that favors sulfate reduction reactions. Additionally, sulfur-modified biochar tends to promote Hg methylation potential at high application rates (i.e., 40 g/kg). We thus recommend using SMRH at a relatively low application rate (SMRH 10) for the remediation of Hg from floodplain sediment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Chlorination of uranium metal in molten NaCl-CaCl 2 via bubbling HCl

Molten chloride salt fast reactors (MCFRs) will require UCl 3 dissolved in molten salt mixtures as fuel for nuclear fission. For infusing the salt with UCl 3 , bubbling HCl into NaCl-CaCl 2 in contact with U metal was investigated. The reaction was run up to 9 h and yielded U concentration up to 0.652 wt.%. Open circuit potential between a W electrode and Ag/AgCl reference electrode yielded a potential consistent with uranium existing as U(III) in the salt. Furthermore, this demonstrates that HCl can be a very effective chlorinating agent to infuse MCFR fuel with UCl 3 starting from U metal.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Performance Analyses of Supercritical Carbon Dioxide-Based Parabolic Trough Collectors with Double-Glazed Receivers

Supercritical carbon dioxide is becoming a hot research topic as a potential heat transfer fluid in parabolic trough concentrators since it enables operating the solar system at high temperatures for a higher quality of energy. However, the corresponding inflated thermal losses necessitate alternative receiver designs. This work examines four double-glazed receivers, with each annular space being evacuated or non-evacuated, in terms of the absorber tube's diameter (53-80 mm) and the diameter ratios of the two glass shells (1.2-2.0). An analytical model is developed and validated for this purpose, and the four designs are further examined using ground-level solar and meteorological measurements. The results demonstrate higher performance in the case of fully evacuating the receiver and using the smallest possible diameters of the three concentric cylinders, where the energy and exergy efficiencies reach 65.3 and 40.3%, respectively. Yet, evacuating only the inner annular space is sufficient to achieve virtually the same performance level. This energy efficiency decreases to 62% in case of increasing the tube diameter to 80 mm. As the operating temperature increases from 423 to 850 K, the specific thermal losses increase by 3.98-4.34 folds, depending on the receiver design. Double glazing the receivers is favorable only at high operating temperatures of sCO2, where the reduction in thermal losses overcomes the drop in optical efficiency. For an inlet sCO2 temperature of 850 K, thermal losses are reduced by 33.64 and 53.92%, compared to evacuated and non-evacuated single-glazed receivers, respectively. Throughout the year, the fully evacuated and fully non-evacuated double-glazed receivers have energy efficiencies of 54.96 and 52.39%, exergy efficiencies of 33.64 and 32.06%, and thermal losses of 348.8 and 402.5 W/m, respectively.

analytical model↗
DOE OSTI2024

Differential Exudation Creates Biogeochemically Distinct Microenvironments during Rhizosphere Evolution

Plant roots and associated microbes release a diverse range of functionally distinct exudates into the surrounding rhizosphere with direct impacts on soil carbon storage, nutrient availability, and contaminant dynamics. Yet mechanistic linkages between root exudation and emergent biogeochemical processes remain challenging to measure nondestructively, in real soil, over time. Here we used a novel combination of in situ microsensors with high-resolution mass spectrometry to measure, nondestructively, changing exudation and associated biogeochemical dynamics along single growing plant roots (Avena sativa). We found that metabolite and dissolved organic carbon (DOC) concentrations as well as microbial growth, redox potential (EH), and pH dynamics vary significantly among bulk soil, root tip, and more mature root zones. Surprisingly, the significant spike of rhizosphere DOC upon root tip emergence did not significantly correlate with any biogeochemical parameters. However, the presence of sugars significantly correlated with declines in EH following the arrival of the root tip, likely due to enhanced microbial oxygen demand. Similarly, the presence of organic acids significantly correlated to declines in pH upon root tip emergence. Altogether, our in situ measurements highlight how different exudates released along growing roots create functionally distinct soil microenvironments that evolve over time.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Deciphering the Solvation Structure of Aqueous ZnCl 2 Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

Machine learning (ML) provides powerful pathways for predicting spectroscopic observables from atomic structures, but its broader impact depends on making model predictions interpretable in terms of physical and chemical principles. Here, we introduce a physics-guided graph neural network (GNN) model that predicts Zn K-edge X-ray spectroscopy (XAS) spectra of aqueous ZnCl 2 solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, “water-in-salt”) regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. Finally, this work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

25 ENERGY STORAGE↗
DOE OSTI2026

Ionic-Based Electrochemical Gas Sensors for Low-Cost, High-Sensitivity SO2 Detection

Sulfur dioxide (SO2) is a toxic gas associated with adverse health and environmental effects that necessitate reliable monitoring techniques. Here, we report the development of an all-solid-state electrochemical sensor utilizing a lithium borate (Li3BO3) solid electrolyte capable of subppm of SO2 detection. While subppm of SO2 sensing has been previously demonstrated in other solid-state electrolyte systems─such as stabilized zirconia, natrium super ionic conductors (NASICON) under mixed-potential conditions─here we establish Li3BO3 as an alternative solid electrolyte enabling equilibrium potentiometric sensing in an all-solid architecture. This sensor demonstrates a detection limit of at least 0.25 ppm, surpassing the human-olfactory threshold and meeting the rigorous requirements for industrial and personal monitoring applications. The sensing mechanism relies on the formation of Li2SO4 on the electrode surface, as evidenced by multimodal characterization techniques, including Raman spectroscopy, scanning electron microscopy (SEM), and scanning transmission electron microscopy (STEM). The strong linear correlation between the open-circuit potential (OCV) and the logarithm of SO2 concentration between 0.25 and 2 ppm indicates that the response is Nernstian in nature.

Lagunas, Francisco (ORCID:000000026377683X)↗
DOE OSTI2022

Estimated timescales for wet deposition of organic compounds as a function of Henry's law constants

Atmospheric organic compounds may deposit to Earth's surfaces via dry deposition, driven by concentration gradients, and wet deposition, driven by the scavenging of compounds by precipitation. Their removal by deposition has downstream impacts on concentrations of secondary organic aerosol by removing potential aerosol precursors that would otherwise oxidize to form particulate matter. The impact of deposition processes can consequently be considered as competition between rates of oxidation and deposition, but timescales for deposition are not well constrained. While timescales for dry deposition have been estimated and experimentally validated in the past, understanding of wet deposition of organics is still very limited. In this work, we estimate the wet deposition timescale for gas-phase organic compounds in the atmosphere as a function of Henry's law constants, H, using real-world precipitation frequency and size distributions at five globally-distributed sites. The wet deposition timescale decreases significantly with the increase of H until reaching a stable minimum for compounds with H > 10 5 M per atm. We estimate that the median wet deposition timescale for highly soluble gases is approximately 5 hours during a continuous rain event for all sites. However, median estimated timescales ranged from 80 to 200 hours, depending on location. Timescales are found to depend primarily on the frequency and duration of precipitation events rather than their intensity or size characteristics. Based on these data, we demonstrate that timescales for wet deposition of gases can be estimated at any given location using only basic precipitation information, without detailed or high-precision measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Fast extraction of nickel from aqueous media by using ionic metal-organic frameworks

As global demand for stainless steel rapidly increases, supply for minerals such as nickel, manganese, and chromium become more critical. To shift mineral peak production and delay scarcity of alloying minerals, recycling rate of the mineral needs to increase. Development of simple and cost-effective techniques for critical mineral production and recovery from industrial wastewater will lead to enhance the current recycling rate of the mineral and reduce potential hazards of industrial wastewater bearing high concentrations of minerals. Here, in this study, ionic metal-organic framework (iMOF)-based sorbents are successfully designed for critical metal ion extraction from aqueous solution. The iMOFs are highly stable in aqueous solution over wide pH ranges, indicating that they are suitable for use in industrial wastewater with harsh chemical environments. The sorption capacity of iMOFs towards Ni reaches 34.1 mg/g with a removal efficiency of >99.9%. Notably, complete extraction of Ni takes place within 5 min, which is much faster compared to other sorbents. Moreover, the iMOFs can simultaneously coextract multiple minerals, proving their effectiveness as general sorbents for critical mineral recovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Identification and widespread environmental distribution of a gene cassette implicated in anaerobic dichloromethane degradation

Anthropogenic activities and natural processes release dichloromethane (DCM, methylene chloride), a toxic chemical with substantial ozone-depleting capacity. Specialized anaerobic bacteria metabolize DCM; however, the genetic basis for this process has remained elusive. Comparative genomics of the three known anaerobic DCM-degrading bacterial species revealed a homologous gene cluster, designated the methylene chloride catabolism (mec) gene cassette, comprising 8–10 genes encoding proteins with 79.6%–99.7% amino acid identities. Functional annotation identified genes encoding a corrinoid-dependent methyltransferase system, and shotgun proteomics applied to two DCM-catabolizing cultures revealed high expression of proteins encoded on the mec gene cluster during anaerobic growth with DCM. In a DCM-contaminated groundwater plume, the abundance of mec genes strongly correlated with DCM concentrations (R 2 = 0.71–0.85) indicating their potential value as process-specific bioremediation biomarkers. mec gene clusters were identified in metagenomes representing peat bogs, the deep subsurface, and marine ecosystems including oxygen minimum zones (OMZs), suggesting a capacity for DCM degradation in diverse habitats. Here, the broad distribution of anaerobic DCM catabolic potential infers a role for DCM as an energy source in various environmental systems, and implies that the global DCM flux (i.e., the rate of formation minus the rate of consumption) might be greater than emission measurements suggest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantifying Lithium Ion Exchange in Solid Electrolyte Interphase (SEI) on Graphite Anode Surfaces

Solid Electrolyte Interphase (SEI) has been identified as the most important and least understood component in lithium-ion batteries. Despite extensive studies in the past two decades, a few mysteries remain: what is the chemical form of and degree of mobility of Li + in the interphase? What fraction of Li + is permanently immobilized in the SEI, while the rest are still able to participate in the cell reactions via the ion-exchange process with Li + in the electrolyte? This study attempted to answer, in part, these questions by using 6 Li and 7 Li-isotopes to label SEIs and electrolytes, and then quantifying the distribution of permanently immobilized and ion-exchangeable Li + with solid-state NMR and ToF-SIMS. The results showed that the majority of Li + were exchanged after one SEI formation cycle, and a complete exchange after 25 cycles. Ion exchange by diffusion based on concentration gradient in the absence of applied potential also occurred simultaneously. This knowledge will provide a foundation for not only understanding but also designing better SEIs for future battery chemistries.

25 ENERGY STORAGE↗
DOE OSTI2022

A Hybrid Experimental and Theoretical Approach to Optimize Recovery of Rare Earth Elements from Acid Mine Drainage Precipitates by Oxalic Acid Precipitation

The development of processing techniques for the extraction of rare earth elements and critical minerals (REE/CM) from acid mine drainage precipitates (AMDp) has attracted increased interest in recent years. Processes under development often utilize a standard hydrometallurgical approach that includes leaching and solvent extraction followed by oxalic acid precipitation and calcination to produce a final rare earth oxide product. Impurities such as Ca, Al, Mn, Fe and Mg can be detrimental in the oxalate precipitation step and a survey of the literature showed limited data pertaining to the REE precipitation efficiency in solutions with high impurity concentrations. As such, a systematic laboratory-scale precipitation study was performed on a strip solution generated by the acid leaching and solvent extraction of an AMDp feedstock to identify the optimal processing conditions that maximize REE precipitation efficiency and product purity while minimizing the oxalic acid dosage. Given the unique chemical characteristics of AMDp, the feed solution utilized in this study contained a moderate concentration of REEs (440 mg/L) as well a significant concentration (>7000 mg/L total) of non-REE contaminants such as Ca, Al, Mn, Fe and Mg. Initially, a theoretical basis for the required oxalic acid dose, optimal pH and predicted precipitation efficiency was established by solution equilibrium calculations. Following the solution chemistry calculations, bench-scale precipitation experiments were conducted and these test results indicate that a pH of 1.5 to 2, a reaction time of more than 2 h and an oxalic acid dosage of 30 to 40 g/L optimized the REEs recovery of at ~95% to nearly 100% for individual REE species. The test results validated the optimal pH predicted by the solution chemistry calculations (1.5 to 5); however, the predicted dosage needed for complete REE recovery (10 g/L) was significantly lower than the experimentally-determined dosage of 30 to 40 g/L. The reason for this discrepancy was determined to be due to the large concentration of impurities and large number of potential metal complexes that cause inaccuracies in the solution equilibrium calculations. Based on these findings, a hybrid experimental and theoretical approach is proposed for future oxalic acid precipitation optimization studies.

oxalic acid precipitation↗
DOE OSTI2025

How Many Bursts Does It Take to Form a Core at the Center of a Galaxy?

We present a novel method for systematically assessing the impact of the central potential fluctuations associated with bursty outflows on the structures of dark matter halos for classical and ultrafaint dwarf (UFD) galaxies. Specifically, we use dark-matter-only simulations augmented with a manually added massive particle that modifies the central potential and approximately accounts for a centrally concentrated baryonic component. This approach enables precise control over the magnitude, frequency, and timing of rapid outflow events. We demonstrate that this method can reproduce the established result of core formation for systems that undergo multiple episodes of bursty outflows. In contrast, we also find that equivalent models involving only single (or a small number of) burst episodes do not form cores with the same efficacy. This is important because many UFDs in the local Universe are observed to have tightly constrained star formation histories that are best described by a single early burst of star formation. Using a suite of cosmological zoom-in simulations, we identify the regimes in which single bursts can and cannot form a cored density profile. Our results suggest that it may be difficult to form cores in UFD-mass systems with a single early burst, regardless of its magnitude.

cold dark matter↗
DOE OSTI2020

A robust clustering algorithm for analysis of composition-dependent organic aerosol thermal desorption measurements

Abstract. One of the challenges of understanding atmospheric organic aerosol (OA) particles stems from its complex composition. Mass spectrometry is commonly used to characterize the compositional variability of OA. Clustering of a mass spectral dataset helps identify components that exhibit similar behavior or have similar properties, facilitating understanding of sources and processes that govern compositional variability. Here, we developed an algorithm for clustering mass spectra, the noise-sorted scanning clustering (NSSC), appropriate for application to thermal desorption measurements of collected OA particles from the Filter Inlet for Gases and AEROsols coupled to a chemical ionization mass spectrometer (FIGAERO-CIMS). NSSC, which extends the common density-based special clustering of applications with noise (DBSCAN) algorithm, provides a robust, reproducible analysis of the FIGAERO temperature-dependent mass spectral data. The NSSC allows for the determination of thermal profiles for compositionally distinct clusters of mass spectra, increasing the accessibility and enhancing the interpretation of FIGAERO data. Applications of NSSC to several laboratory biogenic secondary organic aerosol (BSOA) systems demonstrate the ability of NSSC to distinguish different types of thermal behaviors for the components comprising the particles along with the relative mass contributions and chemical properties (e.g., average molecular formula) of each mass spectral cluster. For each of the systems examined, more than 80 % of the total mass is clustered into 9–13 mass spectral clusters. Comparison of the average thermograms of the mass spectral clusters between systems indicates some commonality in terms of the thermal properties of different BSOA, although with some system-specific behavior. Application of NSSC to sets of experiments in which one experimental parameter, such as the concentration of NO, is varied demonstrates the potential for mass spectral clustering to elucidate the chemical factors that drive changes in the thermal properties of OA particles. Further quantitative interpretation of the thermograms of the mass spectral clusters will allow for a more comprehensive understanding of the thermochemical properties of OA particles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Technical note: 21 Ne in the CoQtz-N quartz standard material

Intercomparison standards produced from mineral samples exposed to the natural cosmic ray flux are routinely used for interlaboratory comparison and normalization of measurements of the cosmogenic noble gases 3 He and 21 Ne. This effort is facilitated by the availability of multiple standard materials with a wide range of cosmogenic nuclide concentrations. The “CoQtz-N” quartz standard, which was originally produced and distributed as an intercomparison standard for cosmogenic 10 Be and 26 Al, has a significantly lower cosmogenic nuclide concentration than other mineral standards used for cosmogenic noble gas analysis and is therefore potentially useful for assessing the linearity of interlaboratory offsets across a wide range of concentrations. This paper reports 21 Ne analysis of 13 aliquots of CoQtz-N, interspersed with 14 aliquots of the commonly used CRONUS-A quartz standard, in three analytical sessions on two noble gas mass spectrometer systems. The excess 21 Ne concentration in CoQtz-N, normalized to the accepted value of 320 × 10 6 atoms g −1 for CRONUS-A, is 13.87 ± 0.24 × 10 6 atoms g −1 . Alternatively, the ratio of excess 21 Ne concentrations in CoQtz-N and CRONUS-A is 0.04330 ± 0.00077.

Balco, Greg [Lawrence Livermore National Laborator↗
DOE OSTI2022

Computationally Accelerated Discovery of High Entropy Pyrochlore Oxides

High entropy ceramics provide enhanced flexibility for tailoring a wide range of physical properties, emerging from the diverse chemical and configurational degrees of freedom. Expanding upon the endeavors of recently synthesized high entropy ceramics in rock salt, fluorite, spinel, and perovskite structures, we explore the relative feasibility of formation of high entropy pyrochlore oxides, A 2 B 2 O 7 , with multication occupancy of the B-site, estimated from first-principles-based thermodynamic descriptors. Subsequently, we used Monte Carlo simulations to estimate the phase composition, oxygen vacancy concentration, and local ionic segregation as a function of temperature and oxygen partial pressure. In synergy with the theoretical calculations, we have investigated the synthesis of several multicomponent oxides with a pyrochlore composition, related to our computational investigations, resulting in four phase pure and one 97.4% pure high entropy pyrochlore oxides. Ultimately, our approach allows us to evaluate potential impurity phases, ionic disorder, and oxygen vacancy concentration in response to the experimental variables, thereby making realistic predictions that can direct and accelerate experimental synthesis of novel multicomponent ceramics.

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

Staircases of passive and active scalar concentration in cellular flow

This paper develops a unified model for staircase formation in both passive and active scalar systems, building upon prior numerical studies by offering new heuristic and physical insights. While prior studies primarily reported numerical results, they did not explore the underlying unifying physics that governs both types of scalar transport; this work addresses that gap by identifying shared mechanisms across both cases. Results of studies of passive and active scalar staircase formation in cellular flows are presented. Staircase formation in cellular flows occurs due to the interplay of fast mixing within cells and slow transport across the inter-cell boundary. The cell boundary emerges as a de facto transport barrier. Special attention is focused on the effects of cellular fluctuations and noise upon staircase structure. A forced, fluctuating vortex array model is used to drive the underlying flow structure. Cellular Peclet number and staircase profile curvature are identified as figures-of-merit to quantify the resiliency of layering. These are related to simple, multi-scatterer scalar random walk models. Results for Peclet number and curvature scaling with flow excitation are presented. We also study staircases of magnetic potential evolving in two-dimensional magnetohydrodynamics as examples of layering of active scalar concentration. Formation of magnetic potential staircases is indeed observed. Flux expulsion inhibits the intercellular transport of magnetic potential and strengthens staircase barriers. Magnetic staircases can be supported against resistive decay by magnetic potential noise forcing. Implications for staircase formation in magnetic confinement experiments are discussed.

Control theory↗