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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Hydroxide melt induced corrosion of Ni at elevated temperatures under steam electrolysis conditions

Molten alkali electrolyte based high temperature water electrolysis (HTWE) process offers an efficient pathway to integrate renewable energy resources for large scale and economic hydrogen production. Long term and stable operation of these systems require an in-depth understanding of materials stability under anodic and cathodic exposure conditions of the cell and cell stacks. In the present study, we report our findings on the corrosion of Ni in the presence and absence of (LieNa) hydroxide melt at 600 °C under oxidizing and reducing conditions representative of HTWE. While the Ni electrode was found to remain thermodynamically stable in metallic form under cathodic (reducing) exposure conditions, the corrosion rate in molten hydroxide under oxidizing conditions was found to be nonparabolic in nature. A cyclic voltammetry study provides the breakdown of the passive metal-oxide surface layer at the anodic overpotential region between 0.45 V and 2 V in molten hydroxide under oxidizing conditions. As a result, a thermochemical process for accelerated corrosion based on the oxide scale fluxing in hydroxide melt has been developed.

08 HYDROGEN↗
DOE OSTI2020

Experimental measurements of fuel and water crossover in an active DMFC

This work measured polarization curves as well as the high-frequency resistance of active direct methanol fuel cell (DMFC) operates at around 80 °C with active controls of temperature, methanol concentration, airflow rate, and relative humidity. The relative humidity of the air did not have noticeable impacts on the fuel cell unless the operating temperature was near the evaporation temperature of water (100 °C). The hydrophobic water management layer (WML) between the membrane electrode assembly (MEA) and cathode air channel increases the mass transfer resistance and improves the water retention in MEA. Adding a WML increased the peak power density, decreased the ohmic resistance, and improved the fuel efficiency of the fuel cell, especially when it operated near 100 °C. This study also quantitatively measured methanol and water crossover as well as the fuel efficiency at different operating currents. The fuel efficiency increased significantly with the increase of the current density. Using a hydrophobic fuel management layer (FML) between the anode fuel channel and MEA reduced the fuel and water crossover rates and increased the ohmic resistance due to the decrease of the water content of the Nafion membrane. The FML improved fuel efficiency by reducing the methanol crossover. The combination of the FML and WML enabled the steady operation of DMFC using highly concentrated methanol solutions (up to 75 wt%).

08 HYDROGEN↗
DOE OSTI2026

Measuring impacts of California agri-environmental programs using field-scale satellite data

In the past decade, California has invested over $\$$200 million in direct grants to growers to support the adoption of agricultural practices that save water and/or improve soil health while also reducing greenhouse gas emissions. Ex-post evaluation of agri-environmental outcomes of these grant programs, however, is limited. We use satellite data to monitor changes in field-level consumptive water use and greenness (i.e. normalized difference vegetation index), a proxy for agricultural productivity, for the most frequently funded crop-types (almonds, grapes, and walnuts) in two California Department of Food and Agriculture programs. Nearly 600 fields receiving funding during the 2014–2022 period were analyzed using two causal inference methods. Fields that received grants to both upgrade irrigation systems and install irrigation water management sensors showed reduced consumptive water use and greenness by an average of 3.5% and 4.2%, respectively (significant at the 10% level). In contrast, we find that the adoption of only irrigation water management sensors, which are designed to inform irrigation scheduling and management, resulted in an average increase of 4.1% and 4.8% in consumptive water use and greenness respectively (significant at the 5% level). We find negligible effects for either consumptive water use or greenness when both pump efficiency upgrades and sensors were implemented. We further find that grants for compost addition and cover cropping led to small greenness increases of 1.7% and 2.8% respectively (significant at the 10% level) and had insignificant effects on consumptive water use. Our analysis of five agri-environmental program interventions reveals that several practice outcomes may be at odds with stated program goals of reducing water use while maintaining or improving agricultural productivity.

agriculture↗
DOE OSTI2024

Electrocatalytic nitrate reduction: controlling adsorbate affinity to tailor reaction products

Every year, Haber-Bosch nitrogen fixation to form ammonia releases immense volumes of CO2. At the same time, nitrate contamination from untreated wastewater threatens human health across the US. Development of circular processes to efficiently upgrade waste nitrate for reuse is critical to sustainably address this growing environmental hazard. Electrochemical reduction of nitrate operates at ambient temperatures and pressures, and can leverage distributed renewable energy sources and water as a hydrogen source for ammonia production. However, current catalysts lack electron efficiency in reducing nitrate versus water, lack selectivity in forming ammonia as a product, or rely on expensive rare metals, making widespread implementation unfeasible. To overcome these limitations, this proposal seeks a mechanistic understanding of nitrate electrochemical reduction on earth abundant metals and their alloys, with the goal of identifying active-site properties that improve both Faradaic efficiency and product selectivity. This insight will extend to other electrocatalytic reductive process that compete with water reduction.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution and the resulting intermolecular electrostatic interactions in liquid water. Many charge models exist and it is unclear which model provides the best assignment of partial atomic charges in response to the local molecular environment. In this work, we systematically scrutinize various electronic structure methods and charge models (Mulliken, natural population analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader) by evaluating their performance in predicting the dipole moments of isolated water, water clusters, and liquid water as well as charge transfer in the water dimer and liquid water. Although none of the seven charge models is capable of fully capturing the dipole moment increase from isolated water (1.85 D) to liquid water (about 2.9 D), the Iterative Hirshfeld method performs best for liquid water, reproducing its experimental average molecular dipole moment, yielding a reasonable amount of intermolecular charge transfer, and showing modest sensitivity to the local water environment. The performance of the charge model is dependent on the choice of the density functional and the quantum treatment of the environment. The computed molecular dipole moment of water generally increases with the percentage of the exact Hartree–Fock exchange in the functional, whereas the amount of charge transfer between molecules decreases. For liquid water, including two full solvation shells of surrounding water molecules (within about 5.5 Å of the central water) in the quantum chemical calculation converges the charges of the central water molecule. Furthermore, our final pragmatic quantum chemical charge-assigning protocol for liquid water is the Iterative Hirshfeld method with M06-HF/aug-cc-pVDZ and a quantum region cutoff radius of 5.5 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites

The rational synthesis of durable, earth-abundant efficient electrocatalysts for the oxygen evolution reaction (OER) from water is one of the most important routes for storing renewable energy and minimizing fossil fuel combustion. The prime hurdles for effectively utilizing commercial RuO 2 as (OER) electrocatalysts are its very low stability, catalyst deactivation, and high cost. In this work, we explored a Ru-integrated porous organic polymer (Ru@Bpy-POP) by a facile one-pot Friedel–Crafts alkylation strategy between redox-active (Ru(demob) 3 Cl 2 ) and a carbazole unit, which is composed of unique features including an extended framework unit, isolated active sites, and tunable electrode kinetics. Ru@Bpy-POP can serve as a bridge between a Metal–Organic Framework (MOF) and POP-based catalytic systems with a balanced combination of covalent bonds (structural stability) and open metal sites (single site catalysis). Ru@Bpy-POP, deposited on a three-dimensional nickel foam electrode support, exhibits a promising electrocatalytic OER activity with an ultra-low ruthenium loading compared to a benchmark RuO 2 catalyst, providing an overpotential of about 270 mV to reach 10 mA cm –2 in an alkaline medium. Moreover, a high current density of 248 mA cm –2 was achieved for the Ru@Bpy-POP catalyst at only 1.6 V (vs. RHE), which is much higher than 91 mA cm –2 for commercial RuO 2 . The robust, albeit highly conjugated, POP framework not only triggered facile electro-kinetics but also suppressed aggregation and metallic corrosion during electrolysis. In particular, the benefits of covalent integration of distinct Ru sites into the framework can modulate intermediate adsorption and charge density, which contributes to its exceptional OER activity. All of the critical steps involved in OER are complemented by Density Functional Theory (DFT) calculations, which suggest that electrocatalytic water oxidation proceeds from a closed-shell configuration to open-shell electronic configurations with high-spin states. Finally, these open-shell configurations are more stable than their closed-shell counterparts by 1 eV, improving the overall catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Development of A Microsampler for Aerial Platform on Collection of Aerosol Particles

A microsampler for aerosol particles was designed and evaluated in the laboratory for dry (no condensed water) and wet (foggy, misty, or rainy) air conditions. Computational Fluid Dynamics (CFD) results suggested a design that provided a higher sampling efficiency with minimal inlet loss. The microsampler was experimentally evaluated using fluorescent Polystyrene Latex (PSL) particles at four nominal sizes. The experimental results at the four PSL particle sizes agree reasonably well with the collection efficiencies predicted by CFD. We found no impacts on the collection efficiency of the microsampler at conditions under 80% Relative Humidity (RH). However, when condensed water exists, significant biases on the collection efficiencies were found suggesting this microsampler should not be used in the condition where there was condensed water in the atmosphere, e.g., foggy, misty, and rainy conditions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

Trace gas emissions from burning Florida wetlands

Measurements of biomass burn-produced trace gases were obtained using a helicopter at low altitudes above burning Florida wetlands on November 9, 1987, and from both helicopter and light-aircraft samplings on November 7, 1988. Carbon dioxide normalized emission ratios for carbon monoxide, hydrogen, methane, total nonmethane hydrocarbons, and nitrous oxide were obtained over burning graminoid wetlands consisting primarily of Spartina bakeri and Juncus roemerianus. Some interspersed scrub oak and saw palmetto were also burned. No significant differences were observed in the emission ratios determined for these gases from samples collected over flaming, mixed, and smoldering phases of combustion during the 1987 fire. Combustion-categorized differences in emission ratios were small for the 1988 fire. Combustion efficiency was relatively good (low emission ratios for reduced gases) for both fires. It is believed that the consistently low emission ratios were a unique result of graminoid wetlands fires, in which the grasses and rushes burned rapidly down to standing water and were quickly extinguished. Consequently, the efficiency of the combustion was good and the amount and duration of smoldering combustion was greatly deminished.

Cofer, Wesley R., III↗
NASA NTRS2003

Facile Generation and Storage of Polycyclic Aromatic Hydrocarbon Ions in Astrophysical Ices

In situ ultraviolet-visible absorption and emission studies of vacuum ultraviolet (VUV) irradiated water-rich, cosmic ice analogs containing polycyclic aromatic hydrocarbons (PAHs) are described. W V irradiation of 12 K water ices containing the PAHs naphthalene (H2O/C10H8 = 200) and 4-methylpyrene (H2O/C17H12 > 500) readily converts the PAHs into their cation form (PAH(+)). Under these conditions, PAH photoionization is the predominant reaction. These ions are trapped and stored in the ices at temperatures between 10 and 50 K, a temperature domain common to ices throughout interstellar clouds and the solar system. Unlike the approx.15% ionization typical after W V irradiation of PAHs isolated in rare-gas matrices, in water ice, PAH photoionization and storage proceed efficiently and almost quantitatively with a greater than 70% ionization yield. As the temperature is increased from 50 to 150 K, the PAH ion bands slowly diminish as the PAH ions ultimately react to form more complex organic species involving the water host. The chemical, spectroscopic, and physical properties of these ion-rich ices can be important in icy objects such as molecular clouds, comets, and planets. Several astrophysical applications are presented.

Gudipati, Murthy S.↗
DOE OSTI2023

Epitaxial Design of Complex Nickelates as Electrocatalysts for the Oxygen Evolution Reaction

Abstract The oxygen evolution reaction (OER) is a crucial process in electrochemical water splitting, a promising technology to renewably yield hydrogen gas from water. Designing and developing earth‐abundant, efficient, and stable OER electrocatalysts to replace the most widely used but scarce RuO 2 and IrO 2 are thus of critical interest. Recently, ABO 3 ‐structured perovskite oxides, especially rare‐earth nickelates, are extensively studied for their potential use as OER electrocatalysts. In particular, the epitaxial synthesis of complex oxide thin films allows flexible and precise control over the materials so that their structure–stability–property relationships can be established. Using nickelate thin films as model systems, this review illustrates how epitaxial design allows researchers to test different hypotheses and proposed descriptors, as well as formulate new design principles. Following a brief introduction to the background of OER mechanisms, proposed activity descriptors, and synthesis methods, various epitaxial design strategies are surveyed including strain tuning, composition control, surface termination/orientation selection, defect engineering, and interface design. These have led to precise control over the atomic structures and electronic properties of nickelates which in turn determine their electrochemical performance. Finally, the remaining challenges and perspectives toward a deeper understanding and use of complex oxides as OER catalysts are discussed.

Choi, Min‐Ju↗
DOE OSTI2025

From subsidies to stressors: Positively skewed ecological gradients alter biological responses to nutrients in streams

Abstract Subsidy–stress gradients offer a useful framework for understanding ecological responses to perturbation and may help inform ecological metrics in highly modified systems. Historic, region‐wide shifts from bottomland hardwood forest to row crop agriculture can cause positively skewed impact gradients in alluvial plain ecoregions, resulting in tolerant organisms that typically exhibit a subsidy response (increased abundance in response to environmental stressors) shifting to a stress response (declining abundance at higher concentrations). As a result, observed biological tolerance in modified ecosystems may differ from less modified regions, creating significant challenges for detecting biological responses to restoration efforts. Using the agriculturally dominated Mississippi Alluvial Plain (MAP) ecoregion in Mississippi, USA, as a case study, we tested the hypothesis that macroinvertebrate taxa that typically display a subsidy response to nutrient enrichment in less modified ecoregions (i.e., nutrient‐tolerance) shift to a stress response to increasing nutrients in highly modified watersheds with elevated baseline nutrient conditions (i.e., nutrient intolerance). The abundance and diversity of MAP‐specific intolerant taxa identified with threshold indicator taxa analysis were either unresponsive or exhibited a subsidy response to increasing nutrients in less modified ecoregions in Mississippi with less land alteration and lower nutrient concentrations, but declined at higher concentrations, providing evidence for a stress response to elevated nutrients in the MAP. Additionally, MAP‐specific tolerant and intolerant taxa richness responded to increased nutrients predictably and consistently across space and time within the MAP. However, in MAP streams, elevated specific conductance was predicted to dampen the response of tolerant and intolerant taxa richness to increasing nutrient concentrations, highlighting the importance of considering multistressor interactions when interpreting biological data. Lastly, we demonstrate the efficacy of this approach with sediment bacterial communities characterized with amplicon sequencing, which lack sufficient life history characteristics necessary for the development of multimetric indices. Both macroinvertebrate and bacterial communities responded similarly to increasing nutrient concentrations, suggesting DNA‐based approaches may provide an efficient biological assessment tool for monitoring water quality improvements in highly modified watersheds.

DeVilbiss, Stephen E. [U.S. Geological Survey Lowe↗
DOE OSTI2023

NiFe Nanoparticle Nest Supported on Graphene as Electrocatalyst for Highly Efficient Oxygen Evolution Reaction

Abstract Designing cost‐efffective electrocatalysts for the oxygen evolution reaction (OER) holds significant importance in the progression of clean energy generation and efficient energy storage technologies, such as water splitting and rechargeable metal–air batteries. In this work, an OER electrocatalyst is developed using Ni and Fe precursors in combination with different proportions of graphene oxide. The catalyst synthesis involved a rapid reduction process, facilitated by adding sodium borohydride, which successfully formed NiFe nanoparticle nests on graphene support (NiFe NNG). The incorporation of graphene support enhances the catalytic activity, electron transferability, and electrical conductivity of the NiFe‐based catalyst. The NiFe NNG catalyst exhibits outstanding performance, characterized by a low overpotential of 292.3 mV and a Tafel slope of 48 mV dec −1 , achieved at a current density of 10 mA cm − 2 . Moreover, the catalyst exhibits remarkable stability over extended durations. The OER performance of NiFe NNG is on par with that of commercial IrO 2 in alkaline media. Such superb OER catalytic performance can be attributed to the synergistic effect between the NiFe nanoparticle nests and graphene, which arises from their large surface area and outstanding intrinsic catalytic activity. The excellent electrochemical properties of NiFe NNG hold great promise for further applications in energy storage and conversion devices.

Chemistry↗
DOE OSTI2020

Methodology for inferring reactor core power distribution from an optical fiber based gamma thermometer array

Here, a 4-step data analytic methodology has been devised for the purpose of inferring the distribution of power in a reactor core, based on the response of an array of optical fiber based gamma thermometers (OFBGTs). This data analytic methodology is crucial for the development of a system of OFBGTs for the purpose of calibrating local power range monitors in boiling water reactors. Such a system would be an improvement to the present calibration system in boiling water reactors, in terms of safety, efficiency, and permanence. The first step of this methodology is to establish an energy balance method. In this method, one uses MCNP to determine response functions, which allow one to convert from gamma thermometer response to power. The gamma thermometers and the reactor core are segmented, such that each gamma thermometer segment provides an estimate of power for each reactor core segment. The estimates of power for the reactor core segments (hereafter referred to as fuel assembly segments) are calculated based on the measured response of the gamma thermometers. The second step of the methodology is to employ a weighting scheme to combine the estimates of the power of the various fuel assembly segments, based on the response of the various OFGBT segments and the incremental dose rates of the various fuel assembly segments to the OFBGT segments. The third step is to iteratively calculate the estimates of the power of the fuel assembly segments, until a convergence criterion is met, which indicates that the calculation has converged. The fourth and final step of the methodology is to estimate the uncertainty of the power for each fuel assembly segment. The mathematical basis for this step is not the focus of this paper. We have used a 3-D homogeneous reactor model to demonstrate the data analytic methodology; and have found that the data analytic methodology operates as intended.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Thermal diffusion, exhaust gas recirculation and blending effects on lean premixed hydrogen flames

Thermodiffusively-unstable lean premixed hydrogen flames are investigated using two-dimensional direct numerical simulation employing finite-rate chemical kinetics. Three databases are generated focussing on the inclusion of the Soret effect, the recirculation of exhaust gas, and blending with methane. A simple rescaling of a classic thermal diffusion model is presented and shown to mimic multicomponent diffusion with very low computational cost and little-to-no loss in accuracy. It is also shown that a previously developed model for mean local flame speeds in lean premixed hydrogen flames can still be used provided Soret effects are taken into account in one-dimensional calculations. The addition of exhaust gas to the unburned mixture is found to enhance thermodiffusive instability; the primary mechanism for this was shown to be the highly-efficient third-body nature of water, with the reduction of adiabatic flame temperature a second-order effect. Again, the existing mean local flame speed model proved sufficient. Finally, blending with methane was found to reduce the thermodiffusive response of the flame, more so than the existing model suggests, despite adjustment of the fuel Lewis number; an adapted model is presented to account for this.

08 HYDROGEN↗
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 OSTI2022

Pathways to a net-zero-carbon water sector through energy-extracting wastewater technologies

The energy-consuming and carbon-intensive wastewater treatment plants could become significant energy producers and recycled organic and metallic material generators, thereby contributing to broad sustainable development goals, the circular economy, and the water-energy-sanitation-food-carbon nexus. This review provides an overview of the waste(water)-based energy-extracting technologies, their engineering performance, techno-economic feasibility, and environmental benefits. Here, we propose four crucial strategies to achieve net-zero carbon along with energy sufficiency in the water sector, including (1) improvement in process energy efficiency; (2) maximizing on-site renewable capacities and biogas upgrading; (3) harvesting energy from treated effluent; (4) a new paradigm for decentralized water-energy supply units.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Pulsed laser deposition of delafossite oxide thin films on YSZ (001) substrates as solar water splitting photocathodes

Development of solar energy converters with earth-abundant and environmentally friendly materials is one of the key routes explored towards a sustainable future. In this work, crystalline delafossite-phase CuAlO 2 and CuFeO 2 thin film solar water splitting photocathodes were fabricated using pulsed laser deposition. It was found that the desired delafossite phase was formed only after high temperature annealing in an oxygen-free atmosphere. Further, the homogeneous delafossite bulk structure of the films was determined by correlating simulation results from first-principles calculations with synchrotron-based X-ray absorption near edge structure (XANES) spectroscopy. Both CuAlO 2 and CuFeO 2 photocathodes are active for solar water splitting, with the latter more efficient due to its narrower band gap and improved light absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Comparison of multi-stage air treatment process divided by the same temperature and enthalpy difference

The multi-stage air treatment system has been proposed recently, and lower grade chilled/hot water could be used and energy efficiency could be improved. However, it has not been studied which division method of air treatment processes has higher energy efficiency. In this study, the model to calculate the energy consumption of multi-stage air treatment process is introduced, and the effects of two division methods, i.e. multi-stage air treatment process divided by the same temperature difference (ST method) or same enthalpy difference (SE method) between inlet and outlet at each stage, under 9 different air inlet parameters in the 2-stage and 3-stage air treatment processes are analysed and compared. The results show that (1) the system energy consumption of the SE method is generally lower than that of the ST method; (2) there is generally a larger energy consumption reduction rate of SE method when the air relative humidity is 70% compared to relative humidity of 50% and 90%; (3) the difference between ST method and SE method is not great, so both methods can be used for the design of multi-stage treatment system although SE method is normally recommended.

Wang, Wentao↗