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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Irradiation Effect on Noble Metal Particles in Water Using in situ Liquid Cell STEM Observation

During geologic disposal of spent nuclear fuel (SNF) in an engineered nuclear waste repository, once all other barriers have degraded, oxidizing may occur at the solid-water interface owing to a self-generated radiolytic field. The repository design includes large quantities of iron (Fe), that is anticipated to corrode under an anoxic environment, and generate hydrogen (H 2 ) gas. This H 2 gas is thought to be able to suppress the dissolution of SNF through a catalytic reaction with noble metal particles (NMP) that are pre-existing in the SNF. This interaction leads to the decomposition of the major oxidant, hydrogen peroxide (H 2 O 2 ). In conclusion, these processes are described in the Fuel Matrix Degradation (FMD) model that is being used to predict SNF degradation rates. The NMP, therefore, plays an important role within the FMD model.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Subnanometer catalytic clusters for water splitting, method for splitting water using subnanometer catalyst clusters

The invention provides a catalytic electrode for converting molecules, the electrode comprising a predetermined number of single catalytic sites supported on a substrate. Also provided is a method for oxidizing water comprising contacting the water with size selected catalyst clusters. The invention also provides a method for reducing an oxidized moiety, the method comprising contacting the moiety with size selected catalyst clusters at a predetermined voltage potential.

Vajda, Stefan↗
DOE OSTI2023

Tradeoffs in life cycle water use and greenhouse gas emissions of hydrogen production pathways

Hydrogen has been promoted as a key component of global decarbonization efforts, with various past studies estimating carbon emissions for several production pathways, but little past work has considered its water resource needs. This life cycle analysis considers hydrogen production on a per-kilogram basis for 11 pathways, fossil and non-fossil. It also includes impacts of treating water to the required quality for hydrogen production. Greenhouse gas emissions results were in a range of –15 to +31 kg CO 2 e/kg H 2 produced. Water consumption varied more widely, from about 7 to 55 kg water/kg H 2 for fossil-based pathways and 530 to 3400 kg water/kg H 2 for biomass-based pathways. Electrolysis with various renewable electricity scenarios were also modeled. Altogether, there are challenging tradeoffs to be navigated to achieve a low carbon and water footprint in hydrogen economy.

08 HYDROGEN↗
DOE OSTI2026

Selective Reduction of Carbon Dioxide in Water Using [M(bpy2+)(CO)3(I)]2+ (M = Mn, Re) Electrocatalysts with Pendent Cations

Manganese(I) carbonyl complexes are promising electrocatalysts for CO2 reduction, yet their application in homogeneous aqueous media remains limited by poor solubility and selectivity. Here, we report water-soluble Mn(I) and Re(I) complexes fac-[M(bpy2+)(CO)3X]2+ (X = I or Cl), featuring bipyridine ligands functionalized with -Ph-CH2-(NMe3)+ cationic ammonium groups that integrate water solubility with secondary-sphere stabilization. In bicarbonate buffer at pH 6.8, the Mn catalyst is completely selective for CO production at a low overpotential (η = 0.3 V), operating by a protonation-first mechanism with observed rates of ~10 s−1. Pulse radiolysis reveals that the one-electron reduced Mn species undergoes dimerization in the absence of CO2 but uniquely reacts competitively with CO2 through an initial pre-equilibrium followed by fast formation of a dinuclear CO2-bridged species (ΔGo = −12.4 kcal mol−1). At a higher 0.6 V over-potential, a faster reduction-first pathway (~100 s−1) is available upon reduction of the metallo-carboxylic acid intermediate, Mn-CO2H2+; however, this regime is functionally limited by the formation of a resistive, noncatalytic film on the electrode surface. Comparison to the analo-gous water-soluble Re catalyst (kobs = 440 s−1, η = 0.6 V) highlights the distinct mechanistic ad-vantages of earth-abundant Mn in low-potential catalysis. These results demonstrate how cati-onic second-sphere design enables selective, homogeneous CO2 reduction in water while reveal-ing competing radical and electrode-mediated processes that govern catalytic performance.

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

Multi-messenger dynamic imaging of laser-driven shocks in water using a plasma wakefield accelerator

Understanding dense matter hydrodynamics is critical for predicting plasma behavior in environments relevant to laser-driven inertial confinement fusion. Traditional diagnostic sources face limitations in brightness, spatiotemporal resolution, and in their ability to detect relevant electromagnetic fields. In this work, we present a dual-probe, multi-messenger laser wakefield accelerator platform combining ultrafast X-rays and relativistic electron beams at 1 Hz, to interrogate a free-flowing water target in vacuum, heated by an intense 200 ps laser pulse. This scheme enables high-repetition-rate tracking the evolution of the interaction using both particle types. Betatron X-rays reveal a cylindrically symmetric shock compression morphology assisted by low-density vapor, resembling foam-layer-assisted fusion targets. The synchronized electron beam detects time-evolving electromagnetic fields, uncovering charge separation and ion species differentiation during plasma expansion – phenomena not captured by photons or hydrodynamic simulations. We show that combining both probes provides complementary insights spanning kinetic to hydrodynamic regimes, highlighting the need for hybrid physics models to accurately predict fusion-relevant plasma behavior.

imaging techniques↗
DOE OSTI2023

Molecular detection of per- and polyfluoroalkyl substances in water using time-of-flight secondary ion mass spectrometry

Detection of per- and polyfluoroalkyl substances (PFASs) is crucial in environmental mitigation and remediation of these persistent pollutants. We demonstrate that time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a viable technique to analyze and identify these substances at parts per trillion (ppt) level in real field samples without complicated sample preparation due to its superior surface sensitivity. Several representative PFAS compounds, such as perfluorooctanesulfonic acid (PFOS), perfluorobutanoic acid (PFBA), perfluoropentanoic acid (PFPeA), perfluoheptanoic acid (PFHpA), and perfluorononanoic acid (PFNA), and real-world groundwater samples collected from monitoring wells installed around at a municipal wastewater treatment plant located in Southern California were analyzed in this work. ToF-SIMS spectral comparison depicts sensitive identification of pseudo-molecular ions, characteristic of reference PFASs. Additionally, principal component analysis (PCA) shows clear discrimination among real samples and reference compounds. Our results show that characteristic molecular ion and fragments peaks can be used to identify PFASs. Furthermore, SIMS two-dimensional (2D) images directly exhibit the distribution of perfluorocarboxylic acid (PFCA) and PFOS in simulated mixtures and real wastewater samples. Such findings indicate that ToF-SIMS is useable to determine PFAS compounds in complex environmental water samples. In conclusion, ToF-SIMS provides simple sample preparation and high sensitivity in mass spectral imaging, offering an alternative solution for environmental forensic analysis of PFASs in wastewater in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Photochemical Upconversion in Water Using Cu(I) MLCT Excited States: Role of Energy Shuttling at the Micellar/Water Interface

Photochemical upconversion (UC) through triplet–triplet annihilation (TTA), which employs a visible absorbing triplet photosensitizer and an annihilator, is a process that generates a high energy photon from two lower energy photons. TTA-UC has been largely developed in pure organic solvents and solid-state polymeric constructs while featuring near exclusive use of rare and expensive metals within the photosensitizer. In this current investigation, we demonstrate that TTA-UC from the long lifetime earth-abundant photosensitizer [Cu(dsbtmp) 2 ](PF) 6 (dsbtmp = 2,9-di(sec-butyl)-3,4,7,8-tetramethyl-1,10-phenanthroline), abbreviated as Cu-PS, functions in water through encapsulation within a cationic-based assembly. Cetyltrimethylammonium bromide was the surfactant of choice as it electrostatically binds the negatively charged water-soluble 10-phenylanthracene-9-carboxylate (PAC) acceptor/annihilator and ultimately facilitates energy transfer across the interface. Efficient triplet–triplet energy transfer (TTET) from Cu-PS to the PAC acceptor was achieved in this aqueous assembly. Unfortunately, the hindered mobility of the PAC moieties ultimately hampered the annihilation process, and this was reflected in attenuated TTA rates and efficiencies. The combined experimental data illustrated that the water-soluble PAC acceptor was able to vectorially deliver the excited-state energy stored in Cu-PS across the interface into the bulk aqueous solution by engaging in excited-state electron transfer with methyl viologen acceptors. Lastly, these results are important for remotely operating photoredox reactions in water while rendering a photosensitizer spatially isolated in the hydrophobic core of a micelle.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dissolved gas recovery from water using a sidestream hollow-fiber membrane module: First principles model synthesis and steady-state validation

This paper presents a first-principles model for the recovery of dissolved gases from liquids using a sidestream hollow-fiber membrane module. The model avoids the use of new empirical coefficients, thus providing a parametric understanding of the process behavior for future design and optimization of membrane modules. This type of first-principles model could be particularly useful when gas recovery is beneficial to biological or chemical reactions of interest, such as the acetogenesis reactions in two-stage anaerobic digesters. The steady-state behavior of the model was validated against both new experimental data for the recovery of H 2 , CH 4 and H 2 –CH 4 mixtures from pure water, as well as existing published data. The modeled gas recovery predictions agreed with experimental data to an absolute average error of 13%, and an average R value of 0.98. Parametric analysis of mixed-gas recovery suggests possible key transition points in the composition of the recovered gases. For example, at 40 °C, increasing trans-membrane pressure while keeping hydraulic residence time (HRT) under 0.5 s will result in an increase in the ratio of H 2 to CH 4 recovered. Otherwise, increasing trans-membrane pressure will instead decrease the ratio of H 2 to CH 4 recovered. The model has potential to be extended to transient analysis, but has yet to be validated with transient experimental data. Furthermore, this model was successfully implemented in both Python and MATLAB, and provides valuable insights for future net-energy optimization for anaerobic digestion systems with in-situ gas recovery.

Anaerobic Digestion↗
DOE OSTI2025

Probing the pH Effect on Boehmite Particles in Water Using Vacuum Ultraviolet Single-Photon Ionization Mass Spectrometry

Boehmite has been widely used in theoretical research and industry, especially for hazardous material processing. For the liquid-phase treating process, the interfacial properties of boehmite are believed to be affected by pH conditions, which change its physicochemical behavior. However, molecular-level detection on cluster ions is challenging when using bulk approaches. Herein we employ in situ vacuum ultraviolet single-photon ionization mass spectrometry (VUV SPI-MS) coupled with a vacuum-compatible microreactor system for analysis at the liquid–vacuum interface (SALVI) to investigate the solute molecular composition of boehmite under different pH conditions for the first time. The mass spectral results show that more complex clustering of solute molecules exists at the solid–liquid (s–l) interface than conventionally perceived in a “simple” aqueous solution. Besides solute ions, such as boehmite molecules and fragments, the composition and appearance energies of these newly discovered solvated cluster ions are determined by VUV SPI-MS in different pH solutions. We offer new results for the pH-dependent effect of boehmite and provide insights into a more detailed solvation mechanism at the s–l interface. By comparing the key products under different pH conditions, fundamental understanding of boehmite dissolution is revealed to assist the engineering design of waste processing and storage solutions.

SALVI↗
DOE OSTI2022

Optimize heat prosumers' economic performance under current heating price models by using water tank thermal energy storage

Due to heat prosumers' dual roles of heat producer and heat consumer, the future district heating (DH) systems will become more flexible and competitive. However, the current heating price models have not yet supported the reverse heat supply from prosumers to the central DH system, which means the prosumers would gain no economic benefit from supplying heat to the central DH system. These unidirectional heating price models will reduce interest in prosumers, and thus hinder the promotion of prosumers in DH systems. This study aimed to optimize prosumers' economic performance under the current heating price models by introducing water tank thermal energy storage (WTTES). A dynamic optimization problem was formulated to explore prosumers' economic potentials. The size parameter of WTTESs was swept in prosumers to obtain the optimal storage size considering the trade-off between the payback period and the heating cost saving. The proposed method was tested on a campus DH system in Norway. The results showed that the prosumer's annual heating cost was saved up to 9%, and the investment of WTTES could be recovered in less than ten years. This study could provide guidelines on improving prosumers' economic performance and promote the development of prosumers during the transformation period of DH systems.

Li, H↗