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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Redox and mineral controls on Fe and Ti isotopic fractionations during calc-alkaline magmatic differentiation

Titanium and Fe isotopic compositions of lavas from a calc-alkaline differentiation suite and corresponding mineral separates from the Rindjani Volcano, Indonesia show that Fe and Ti isotopic fractionations between minerals and melts are lower than those recorded in other suites at all stages of differentiation. Here, the limited isotopic fractionation for Ti is likely due to low-Ti magnetite and clinopyroxene being the dominant carriers of Ti in Rindjani lavas, as these minerals are thought to have limited equilibrium Ti isotopic fractionation relative to silicate magmas. Other magmatic differentiation suites controlled by removal of Ti-rich magnetite and characterized by a lesser role of clinopyroxene have larger Ti isotopic fractionations. This effect is an indirect consequence of the elevated Fe 3+ /Fe 2+ ratio of calc-alkaline magmas such as Rindjani, which promotes Fe 3+ incorporation into magnetite at the expense of Fe 2+ -Ti 4+ pairs, such that increased oxygen fugacity will subdue Ti isotopic fractionation in global magmatic series. Similarly, we find negligible Fe isotopic fractionation in Rindjani bulk rocks and mineral separates, unlike previous studies. This is also likely due to the oxidized nature of the Rindjani differentiation suite, which leads to similar Fe 3+ /Fe 2+ ratios in melt and minerals and decreases overall mineral-melt Fe fractionation factors. Paired Ti and Fe isotopic analyses may therefore represent a powerful tool to assess oxygen fugacity during differentiation, independent from Fe 3+ determinations of erupted samples.

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

Conclusions from 3 years of continuous capture plant operation without exchange of the AMP/PZ-based solvent at Niederaussem – insights into solvent degradation management

A many times heard mantra of solvent degradation management in amine-based post combustion capture is “keep the solvent clean” to minimize solvent consumption. It is assumed that the amine losses would decrease by the removal of metals, degradation products, and reactive trace components which are captured from the flue gas, like NO 2 (as potentially driving components of the amine degradation besides dissolved O 2 ). However, this theoretical hypothesis – based on results from laboratory experiments typically generated with fresh amines – disregards the complexity of the solvent matrix, interaction of potential metal catalysts with degradation products and oxidizing agents, and specific chemical requirements which must be fulfilled before a degradation mechanism can proceed. Degradation of the solvent CESAR1 (aqueous solution of 3.0 molar 2-amino-2-methylpropan-1-ol (AMP) and 1.5 molar piperazine (PZ)) is investigated in a unique long-time test campaign (testing time up to now 40 months; 24/7 operation) without replacement of the solvent inventory at the capture pilot plant at the lignite-fired power plant in Niederaussem. Three solvent management strategies with different effect mechanisms are investigated and evaluated: (a) removal of only anionic compounds and trace elements (within 75 days solvent inventory treated two times) and anionic as well as cationic compounds and trace elements (114 days, inventory treated four times) from the solvent by ion exchange, (b) adsorptive removal of trace elements from the solvent by active carbon in 35% of the operating time, and (c) removal of >80% NO 2 by flue gas pretreatment with thiosulfate/sulfite solution (dosing for 2,000 h). The results of the testing program clearly show that “solvent cleanliness” is not a well-defined parameter and that results from laboratory tests, tests without fully representative industrial flue gasses, and short-term testing of monoethanolamine cannot be generalized for other solvents and industrial application. Furthermore, these results showcase that specific degradation management considering solvent, capture plant and flue gas quality is reasonable. Overshooting efforts for solvent management are contra-productive and produce unnecessary waste streams, efficiency losses and costs.

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

Microstructure characterization and elastic-plastic self-consistent simulation studies of anisotropic deformation of β -tin

Uniaxial compression tests of 99.9% pure polycrystalline $β$-tin (Sn) were conducted at various strain rates (10 -3 /s, 10 -1 /s and 1/s) and temperatures (294 K and 193 K) to understand the effects of these variables on the stress–strain response, microstructure evolution, and stress relaxation behavior. Multiple Sn specimens were subjected to complex compressive loading/unloading/reloading paths at different strain rates. Specimens initially compressed at higher strain rates showed strain rate-dependent texture evolution and more pronounced relaxation upon reloading, as compared to those pre-strained at lower rates at room temperature (RT). Compression tests conducted at low temperature (193 K) revealed increased strength, similar to the enhanced strength observed when the strain rate was increased at RT. Neutron diffraction was employed to characterize the initial and final bulk textures of the RT specimens. Electron backscatter diffraction was utilized to examine the crystallographic grain orientation and morphology, thereby identifying the signatures of dislocation-mediated deformation, grain refinement, recrystallization, and twinning behaviors. Elastic-plastic self-consistent simulations were performed to investigate the deformation modes responsible for the strain rate-dependent macroscopic stress–strain response and texture evolution. Effects of crystallographic orientation on stress relaxation behavior was also examined. In conclusion, the model predictions are in reasonable agreement with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Assessment of Radiation Oncology Nurse Education in the United States

Nurses in the radiation oncology (RO) clinic have a critical role in the management of patients receiving radiation therapy. However, limited data exist regarding the exposure of nurses to RO during training and the current educational needs of practicing RO nurses. This study assesses nurses’ prior RO education, participation in national training efforts, and perceived educational needs.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

NASA's surface biology and geology designated observable: A perspective on surface imaging algorithms

The 2017-2027 National Academies' Decadal Survey, Thriving on Our Changing Planet, recommended Surface Biology and Geology (SBG) as a "Designated Targeted Observable" (DO). The SBG DO is based on the need for capabilities to acquire global, high spatial resolution, visible to shortwave infrared (VSWIR; 380 - 2500 nm; ~30 m pixel resolution) hyperspectral (imaging spectroscopy) and multispectral midwave and thermal infrared (MWIR: 3-5 µm; TIR: 8-12 µm; ~60 m pixel resolution) measurements with sub-monthly temporal revisits over terrestrial, freshwater, and coastal marine habitats. To address the various mission design needs, an SBG Algorithms Working Group of multidisciplinary researchers has been formed to review and evaluate the algorithms applicable to the SBG DO across a wide range of Earth science disciplines, including terrestrial and aquatic ecology, atmospheric science, geology, and hydrology. Here, we summarize current state-of-the-practice VSWIR and TIR algorithms that use airborne or orbital spectral imaging observations to address the SBG DO priorities identified by the Decadal Survey: (i) terrestrial vegetation physiology, functional traits, and health; (ii) inland and coastal aquatic ecosystems physiology, functional traits, and health; (iii) snow and ice accumulation, melting, and albedo; (iv) active surface composition (eruptions, landslides, evolving landscapes, hazard risks); (v) effects of changing land use on surface energy, water, momentum, and carbon fluxes; and (vi) managing agriculture, natural habitats, water use/quality, and urban development. We review existing algorithms in the following categories: snow/ice, aquatic environments, geology, and terrestrial vegetation, and summarize the community-state-of-practice in each category. Finally, this effort synthesizes the findings of more than 130 scientists.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Quantification of manganese for ChemCam Mars and laboratory spectra using a multivariate model

In this work, we report a new calibration model for manganese using the laser-induced breakdown spectroscopy instrument that is part of the ChemCam instrument suite onboard the NASA Curiosity rover. The model has been trained using an expanded set of 523 manganese-bearing rock, mineral, metal ore, and synthetic standards. The optimal calibration model uses the Partial Least Squares (PLS) and Least Absolute Shrinkage and Selection Operator (LASSO) multivariate techniques, with a novel “double blending” technique. We determined the detection limit for manganese is 82 ppm using a method blank procedure and is possibly as low as 27 ppm based on visual inspection of the spectra. Based on a representative test set consisting of measurements on 93 standards, the double blended multivariate model shows a Root Mean Squared Error of Prediction (RMSEP) accuracy of 1.39 wt% MnO for the full blended model. Employing a local RMSEP estimate where the model performance is evaluated based on nearby test samples, the accuracy is 0.03 wt% at the quantification limit (0.05 wt% MnO), 0.4 wt% accuracy at 1.0 wt% MnO, and 4.4 wt% accuracy at 100 wt% MnO. Precision is estimated using the standard deviation of the test set measurements, and is ±0.01 wt% MnO at the quantification limit, ±0.09 wt% MnO at 1.0 wt% MnO, and ± 2.1 wt% MnO at 100 wt% MnO (all 1 standard deviation). This new calibration is important for understanding the variation of manganese in the bedrock with the Curiosity rover on Mars, which provides insight into past redox conditions on Mars.

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

Biogeochemical controls on iron speciation and cycling across upland to shoreline gradients in freshwater and estuarine coastal soils (Lake Erie and Chesapeake Bay, United States)

Coastal environments are dynamic interfaces that mediate carbon and nutrient exchanges between terrestrial landscapes and open waters, and understanding the biogeochemical factors controlling these exchanges, particularly iron (Fe) redox transformations, is crucial for predicting coastal ecosystem functions. Here, we investigated the mechanisms controlling Fe speciation changes across upland-to-shoreline gradients in freshwater and estuarine soils using Fe K-edge X-ray absorption spectroscopy, solid and porewater composition analysis, and 16S rRNA sequencing analysis. We show that Fe transformations depend primarily on inundation patterns. In unsaturated uplands, Fe occurs as Fe(III) oxyhydroxides, mainly goethite (9–35 %), Fe(II,III)-phyllosilicates (39–89 %), and Fe(III)-organic species (0–61 %). Soils influenced by estuarine waters exhibit porewater sulfide concentrations reaching up to 221 μM, Fe- and S-cycling bacteria, and up to 81 % pyrite (FeS 2 ), indicating that sulfur-driven redox dynamics control Fe transformations. In lacustrine wetlands, Fe(III) reduction is indicated by porewater Fe(II) concentrations increasing to 1.0–2.1 mM, and ~10–15 % of Fe as Fe(II,III)-(hydr)oxides (green rust), vivianite (Fe 3 (PO 4 ) 2 ·8H 2 O), and/or adsorbed Fe(II) species. EXAFS data also indicate reduction of structural Fe(III) to Fe(II) in phyllosilicates. The presence of Fe- and S-cycling bacteria, as well as sulfide (0–10 μM), suggests that Fe-cycling is microbially driven and potentially coupled with cryptic S-cycling. Fe(II) oxidation was indicated above/near the water table by the presence of Fe(III) oxyhydroxides (ferrihydrite, lepidocrocite). Furthermore, negligible Fe(III) or sulfate reduction was observed at some water-saturated sites located at the upland-wetland transition, likely due to oxic (sub-)surface water inputs. Overall, our results highlight the importance of considering both Fe-speciation and hydro-biogeochemical dynamics when predicting Fe-cycling at coastal interfaces.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Methane flux from transplanted soil monoliths depends on moisture, but not origin

Soils both produce and consume methane (CH 4 ), a potent greenhouse gas that contributes to climate change. In coastal forests, upland soils are shifting from being CH 4 sinks to sources as sea levels rise, increasingly flooding soils with little prior inundation history. Ecosystem CH 4 budgets are highly uncertain due in part to the difficulty in separating fluxes measured at the soil surface into individual production and consumption processes which are likely to have different responses to future environmental conditions. Here, we measured growing season CH 4 fluxes from soil monoliths transplanted four years prior along an inundation and salinity gradient to determine how changes in abiotic conditions control CH 4 flux rates. To parse net fluxes measured at the soil surface into their component gross rates, we paired field measurements with a stable isotope pool dilution incubation of surface soils. Throughout the growing season, net soil surface CH 4 flux was positively correlated with soil moisture (p < 0.01), with lowland-located soils tending towards CH 4 sources (mean 0.349 ± 1.11 mg CH 4 -C m -2 hr -1 , error is standard deviation) and upland-located soils tending towards CH 4 sinks (-0.003 ± 0.003 mg CH 4 -C m -2 hr -1 ). Transplanted soils’ fluxes were statistically identical to their native neighbors once microtopography-driven differences in soil moisture were controlled for. The pool dilution experiment revealed that production and consumption rates were similar in upland and lowland surface soils (2.82 ± 3.29 µmol CH 4 g -1 dry soil d -1 production, 3.47 ± 2.03 µmol CH 4 g -1 dry soil d -1 consumption), indicating the majority of production likely occurs at depth in lowland soils. Both gross and net fluxes from transplanted soils showed no effect of soil origin after four years, suggesting low resistance of CH 4 cycling to global change drivers. Our results indicate the strength of the coastal forest CH 4 sink is likely to decrease in proportion to sea-level rise.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules

Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low-cost alternative to Li-ion batteries due to the viable use of zinc as the anode. However, to maximize the potential impact of ZIBs, rechargeable cathodes with improved Zn diffusion are needed. To better understand the chemical and structural factors influencing Zn-ion mobility within battery electrode materials, we employ a high-throughput computational screening approach to systematically evaluate candidate intercalation hosts for ZIB cathodes, expanding the chemical search space on empty intercalation hosts that do not contain Zn. We leverage a high-throughput screening funnel to identify promising cathodes in ZIBs, integrating screening criteria with density functional theory (DFT)-based calculations of Zn2+ intercalation and diffusion inside the host materials. Using these data, we identify the design principles that favor Zn-ion mobility in candidate cathode materials. Building on previous work on divalent-ion cathodes, this study broadens the chemical space for next-generation multivalent energy storage systems.

electrodes↗
DOE OSTI2024

Short-Term Groundwater Level Fluctuations Drive Subsurface Redox Variability

As global change processes modify the extent and functions of terrestrial-aquatic interfaces, the variability of critical and dynamic transitional zones between wetlands and uplands increases. However, it is still unclear how fluctuating water levels at these dynamic boundaries alter groundwater biogeochemical cycling. Here, we used high-temporal resolution data along gradients from wetlands to uplands and during fluctuating water levels at freshwater coastal areas to capture spatiotemporal patterns of groundwater redox potential (E h ). We observed that topography influences groundwater E h that is higher in uplands than wetlands; however, the high variability within TAI zones challenged the establishment of distinct redox zonation. Declining water levels generally decreased E h , but most locations exhibited significant E h variability, which is associated with rare instances of short-term water level fluctuations introducing oxygen. The E h -oxygen relationship showed distinct hysteresis patterns, reflecting redox poising capacity at higher E h , maintaining more oxidizing states longer than dissolved oxygen presence. Surprisingly, we observed more frequent oxidizing states in transitional areas and wetlands than in uplands. We infer that occasional oxygen entering specific wetland-upland boundaries acts as critical biogeochemical control points. Finally, high-resolution data can capture such rare yet significant biogeochemical instances, supporting redox-informed models and advancing the predictability of climate change feedback.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

The spin-state energetics of six Fe(II) molecular complexes are computed using the linear-response Hubbard U approach within DFT. The adiabatic energy differences, ΔE H-L , between the high-spin (S = 2) and the low-spin (S = 0) states are computed and compared with accurate-coupled cluster-corrected CASPT2 results. We show that DFT+U fails in correctly capturing the ground state for strong-field ligands yielding ΔE H-L that are almost constant throughout the molecular series. This bias toward high spin together with the metal/ligand charge transfer upon U correction are here quantified and explained using molecular orbital diagrams involving both σ- and π-bonding interactions. Furthermore, with increasing ligand-field strengths this bias also increases owing to the stronger molecular character of the metal/ligand Kohn–Sham orbitals thus resulting in large deviations from the reference larger than 4 eV. Smaller values of U can be employed to mitigate this effect and recover the right energetics.

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

Preferential Direction of Electron Transfers at a Dye–Metal Oxide Interface with an Insulating Fluorinated Self-Assembled Monolayer and MgO

Slowing non-desirable electron transfer reactions at metal oxide-dye interfaces is important for many technologies. Specifically, after an interfacial photoinduced charge separation event at a metal oxide-dye interface, it is critically important to limit the rate of electron transfer reactions back to sensitizers and to limit electron transfer reactions between the electrolyte and the metal oxide. Ruthenium-based dyes at metal oxide interfaces are widely used in many fields; however, these dyes often have poor surface insulation resulting in fast recombination kinetics with transition metal-based redox shuttles in an electrolyte. This work explores two semiconductor surface modification strategies designed to minimize recombination events of electrons in TiO 2 with oxidized redox shuttles using a fluorinated siloxane insulator (PFTS) and a metal oxide insulator (MgO) with a well-known Ru dye, B11. Additionally, the influence of these treatments on the rate and duration of photoinduced interfacial charge separation at the TiO 2 -dye interface was examined. The TiO 2 -dye-redox shuttle systems were studied via dye-sensitized solar cell current-voltage curve, incident photon-to-current conversion efficiency, small-modulated photovoltage transient, time-correlated single photon counting, and transient absorption spectroscopy measurements. MgO was found to decrease the rate of the electron transfer reaction from the metal oxide to the electrolyte, decrease the rate of the electron transfer reaction to the oxidized dye from TiO 2 , increase the electron transfer reaction rate from a reduced redox shuttle to an oxidized dye, and decrease the electron injection rate from the photoexcited dye to TiO2. Interestingly, PFTS was found to desirably improve on these rates relative to MgO or untreated TiO 2 . Here, a model based on electrostatic interactions is presented to explain the exceptional behavior of PFTS with DFT computational analysis of PFTS supporting this model.

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

Spectroscopic Online Monitoring: Using a Multi-Track Visible Spectrometer to Facilitate a Mass Balance Study in a Simulated TALSPEAK Process

Nuclear energy is a promising low-carbon energy candidate to meet the increased demand for green energy, where the integration of fuel recycling can have significant benefits for material usage and waste reduction. Utilizing in situ monitoring tools can provide ample opportunities to better control and safeguard nuclear material recycle processes while also offering knowledge and insight into real-time solution properties. The simultaneous measurement of analytical targets in multiple process locations can enable real-time mass balance and material accountancy calculations. This is demonstrated here with a mass balance study of Nd 3+ on countercurrent aqueous/organic metal extraction within a single centrifugal contactor. The Nd 3+ concentration was simultaneously monitored at the inlets and outlets of both aqueous and organic phases using a visible absorbance detector that allowed for the simultaneous measurement of up to six locations. The Nd 3+ concentration was calculated by using chemical data science algorithms, where model training sets were collected on a single track of the detector. The discussion includes addressing the challenges of using a model collected on a single track and applying it as a model across the other tracks on the detector. Each track of the detector corresponds to one measurement location on the contactor. The difference in the integrated moles of Nd 3+ between the inlet and outlet at the end of the experiment was near zero, indicating that the mass balance of this experiment was maintained. Overall, the online spectroscopic monitoring was able to follow changing solution conditions and accurately measure the concentration of Nd 3+ in different locations within the contactor system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗