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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

In Situ Characterization of Surface Recombination in p-Si/SiO x Based Photoelectrochemical Cells

Time-resolved infrared (TRIR) and electrochemical impedance spectroscopy (EIS) were utilized to quantify surface states present at silicon oxide (SiO x ) protected crystalline p-Si electrolyte interfaces. The primary goal was to identify p-Si/SiO x photoelectrodes with both low surface recombination rates and efficient multi-electron transfer to an acceptor present in the external electrolyte. Three SiO x layers were investigated: native oxide (nOx), chemical oxide (cOx), and rapid thermal annealed (RTA) thermal oxide (tOx). Comparative study with [Ru(bpy) 3 ](PF 6 ) 2 as the electron acceptor indicated that tOx was most optimal with a small effective recombination rate, multi-electron transfer capability, and photovoltage of 500 ± 50 mV. A secondary goal was to analyze the surface recombination rates with the Shockley–Read–Hall (SRH) kinetic model. Two surface states were identified from this analysis, one closer to the CB edge (V t,1 ) and the other near the midgap (V t,2 ). EIS and SRH analyses revealed that a forming gas (5% H 2 /N 2 ) anneal (FGA) decreased surface recombination for tOx and nOx through a lower density of surface states. In the case of tOx, the infrared data indicated that V t,2 was completely removed. Here, the energetic positions of the band edges were correlated with the surface state density; low densities corresponded to more favorable potentials for inversion layer formation, which is expected to be most optimal for photocatalysis. Collectively this study indicates that the free carrier dynamics provided by TRIR represent a powerful in situ probe of the band edge and the surface state energetics in silicon based photoelectrochemical cells.

Electrochemical Impedance Spectroscopy↗
DOE OSTI2025

Secondary Organic Aerosol from OH Oxidation of Acyclic Terpenes Is More Viscous and Less Volatile than That of Their Cyclic Analogs

Biogenic volatile organic compounds (BVOCs), a dominant source of secondary organic aerosol (SOA) globally, exhibit emission rates and composition that are plant species-specific and vary with environmental stressors. A common outcome of plant stress is increased emissions of acyclic terpenes. The paucity of information about acyclic terpene SOA chemistry contributes to uncertainties in predictions of SOA global loadings and impacts on Earth’s radiative budget, particularly in a changing climate where acyclic terpene emissions could become more prominent. This study compared properties of SOA derived from OH oxidation of acyclic and cyclic monoterpenes (ß-ocimene, a-pinene) and sesquiterpenes (ß-farnesene, ß-caryophyllene). Single particle mass spectrometry was used for assessing shape, density, and evaporation kinetics of size-selected SOA particles, and nanospray desorption electrospray ionization high-resolution mass spectrometry (nano-DESI-HRMS) was used to measure molecular composition of SOA. Acyclic terpene SOA exhibited higher viscosity and lower volatility compared to cyclic terpene SOA, and had a greater volume fraction remaining (VFR) after ~24 hours of evaporation - approximately 1.3-1.6 times higher VFR than that of cyclic terpene SOA. Additionally, HRMS analysis revealed greater chemical diversity and higher fractions of extremely low volatility compounds (56-62% ELVOC/LVOC) in acyclic terpene SOA compared to cyclic counterparts (25-37% ELVOC/LVOC). Our findings highlight the potential importance of accounting for acyclic terpene aerosol chemistry under conditions of plant stress to improve predictions of SOA loadings and impacts.

SOA physical properties↗
DOE OSTI2026

Techno-Economic and Life Cycle Assessment of Chemical Recycling and Upcycling of Mixed Plastics Waste Containing Poly-vinyl-chloride

Developing technologies that completely remove chlorine from plastic waste can allow its chemical recycling and upcycling with catalytic methods. Here, this study compares eight processes involving different dechlorination methods (absorption columns, adsorption in beds of zeolites, catalytic dechlorination, and dissolution in ionic liquids) and chemical conversion technologies (incineration, pyrolysis, hydrogenolysis) to upgrade mixed plastics waste to various products (e.g., electricity, fuels, virgin polymers, and lubricant oil). The analysis determines that the absorption of chlorine in columns with basic aqueous solutions is limited to plastics waste with PVC concentrations below 0.1%. Dissolution in ionic liquids is not cost-competitive. On the contrary, two-step processes with catalytic dechlorination followed by thermochemical catalytic depolymerization, either pyrolysis or hydrogenolysis, significantly improve process economics and emissions. The most economically viable alternative is hydrogenolysis for producing lubricants, while the technology with the lowest global warming potential is chemical recycling via catalytic pyrolysis.

circular economy↗
DOE OSTI2026

Photocatalytic Ammonia Synthesis using Fe-Based MOFs: The Role of Ligand Functionalization

Photocatalytic ammonia (NH 3 ) synthesis offers a carbon-neutral alternative to the Haber−Bosch process, which generates 42 million metric tons of CO 2 equivalent emissions annually. However, solar-to-ammonia conversion with contemporary photocatalysts remains far from practical requirements, and understanding the limiting factors in systems with well-defined active sites is crucial. Here, we show how the μ 3 -oxo-centered trinuclear Fe cluster in MIL-101(Fe) functions as the catalytic motif for N 2 -to-NH 3 conversion through combined experimental and computational investigations. Comparative studies with a molecular analogue demonstrate that the cluster is stabilized within the MOF framework, sustaining redox cycling and maintaining high catalytic activity. We systematically functionalized the dicarboxylate ligands of MIL-101(Fe) with −NH 2 , −Br, −NO 2 , −F, and −CF 3 to probe how ligand chemistry modulates Fe electron density, N 2 adsorption capacity, and proton availability, correlating these properties with catalytic performance using spectroscopic and surface characterization techniques alongside timeresolved infrared to assess excited-state lifetimes. F-functionalization optimally balances N 2 activation, proton availability at Fe active sites, and excited-state lifetimes, boosting NH 3 production by ∼ 60% relative to unmodified MIL-101(Fe). This study of ligandfunctionalized MIL-101(Fe) MOFs uncovers the underlying structure-activity relationships and advances design principles for solardriven NH 3 synthesis.

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

Controlling Factors of Chorus Spectral Gaps

Abstract The present study compares a single‐band chorus wave against a banded chorus wave observed by Van Allen Probes at adjacent times, and demonstrates that the single‐band chorus wave is associated with an anisotropic electron population over a broad energy range, while the banded chorus wave is accompanied by an electron phase space density plateau and an electron anisotropy reduction around Landau resonant energies. We further compare banded chorus waves with different spectral gap widths, and show that a wider spectral gap is associated with electron isotropization extending to higher energies with respect to the equatorial Landau resonant energy. We suggest that early generated chorus waves isotropize electrons via Landau resonant acceleration, and the waves that propagate to higher latitudes isotropize electrons at higher energies. The isotropization extending to higher energies leads to a larger spectral gap of new chorus waves after electrons bounce back to the equator.

Li, Jinxing↗
DOE OSTI2025

4f-orbital covalency enables a single-crystal-to-single-crystal ring-opening isomerization in a CeIV–cyclopropenyl complex

Metal–ligand bonding interactions for f-element compounds are typically highly polarized with only minor covalent character. Whereas the 5d/6d orbitals are known to be chemically accessible for dative bonding, recent quantum chemical and spectroscopic analyses have indicated appreciable 4f/5f-orbital involvement in certain metal–ligand bonds. However, 4f-orbital covalency has not been compellingly linked to distinctive modes of chemical reactivity via rigorous comparative study and mechanistic investigation. Here a series of MIV–cyclopropenyl complexes (M = Ti, Zr, Ce, Hf, Th) are described, wherein the cerium congener exhibits a 4f-covalent Ce=Cα interaction, causing a ring-opening isomerization reaction through a single-crystal-to-single-crystal transformation. The results provide evidence for 4f-orbital covalency by demonstrating its expression in the reactivity of an f-element complex within an isostructural series of tetravalent d- and f-block metal complexes. They also provide new directions for the study of orbital covalency effects of molecular compounds in solid-state chemical transformations.

Vincenzini, Brett D↗
DOE OSTI2024

Oxygen redox activities governing high-voltage charging reversibility of Ni-rich layered cathodes

A schematic illustration indicative of the improved structural reversibility through stabilizing oxidized oxygen by Al doping. The chemical reactions and phase transitions at high voltages are generally considered to determine the electrochemical properties of high-voltage layered cathodes such as Ni-rich rhombohedral oxides. Even if significantly higher SOCs (states-of-charge) are utilized above the capability of transition metal redox (primarily Ni and Co), the effect of oxygen redox on Ni-rich rhombohedral oxides still looks mysterious thereby necessitating research that can clarify the relationship between redox reactions and phase transitions. Here, we performed a comprehensive and comparative study of the cationic and anionic redox reactions, as well as the structural evolution of a series of commercial Ni-rich layered oxides with and without Al doping. We combined the results from X-ray spectroscopy, operando electrochemical mass spectrometry, and neutron diffraction with electrochemical properties and thereby revealed the different oxygen redox activities associated with structural and electrochemical degradations. We reveal that Al doping suppresses the irreversible oxygen release but enhances the lattice oxygen oxidization. With this modulated oxygen redox activity, the Ni-rich layered oxides’ notorious H2–H3 structural phase transition becomes highly reversible. Our findings disentangle the different oxygen redox activities during high-voltage cycling and clarify the role of dopants in the Ni-rich layered oxides in terms of structural and electrochemical stability, shedding light on the future direction of optimizing layered cathode materials for safer high energy-density secondary batteries.

Lee, Gi-Hyeok↗
DOE OSTI2024

Influence of tritium exposure route on vegetation types at the Savannah River Site

Plant, soil, water, and other media from various locations at the Savannah River Site were measured for total tritium (T) content and T speciation to characterize T in these areas, as well as investigate its uptake behavior and the transport of T species in these media. This characterization included the isolation and measurement of T in tritiated water (HTO), and (when possible) exchangeable organic bound T (E-OBT) and non-exchangeable organic bound T (NE-OBT). Two areas of interest were investigated: (1) a holding pond with T-contaminated water and (2) open basins or streams with low to background levels of T. Water in the holding pond is used to irrigate forest plots in the local area as a T remediation approach. This study compares the analytical data for water, soil/sediment, plants, and lichens from these locations. Here, the results indicate that the behavior of T in plants from these areas can be a function of one or more of the following: seasonal precipitation, the plant's primary route of access to the T-contamination (such as water uptake through the root vs. shoot), plant physical location (relative to T-contaminated water sources), plant rooting depth, pond water level, and plant height above the ground. Total T concentrations were lowest in the un-irrigated forest plants, followed by irrigated forest plants, shallow rooting plants near the pond, deep rooting plants further from the pond, and then water-saturated plants. The OBT:HTO and NE-OBT:E-OBT ratios were always greater for plants from irrigated forest plots compared to those from the holding pond.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Design principles for anode stable solid-state electrolytes

This work presents a comparative study of six types of oxide and halide solid-state electrolytes. It has been demonstrated that the electrochemical stability not only depends on metal species, but alsk the Li content and other factors.

Chemistry↗
DOE OSTI2025

Monofluorinated acetal electrolyte for high-performance lithium metal batteries

High degree of fluorination for ether electrolytes has resulted in improved cycling stability of lithium metal batteries due to stable solid electrolyte interphase (SEI) formation and good oxidative stability. However, the sluggish ion transport and environmental concerns of high fluorination degree drive the need to develop less fluorinated structures. Here, we depart from the traditional ether backbone and introduce bis(2-fluoroethoxy)methane (F2DEM), featuring monofluorination of the acetal backbone. High coulombic efficiency and stable long-term cycling in Li||Cu half cells can be achieved with F2DEM even under fast Li metal plating conditions. The performance of F2DEM is further compared with diethoxymethane (DEM) and 2-[2-(2,2-difluoroethoxy)ethoxy]-1,1,1-trifluoroethane (F5DEE). A significantly lower overpotential is observed with F2DEM, which improves energy efficiency and enables its application in high-rate conditions. Comparative studies of F2DEM with DEM and F5DEE in anode-free lithium iron phosphate (LiFePO4) LFP pouch cells and high-loading LFP coin cells further show improved capacity retention of F2DEM electrolyte, demonstrating its practical applicability. More importantly, we also extensively investigate the underlying mechanism for the superior performance of F2DEM through various techniques, including X-ray photoelectron spectroscopy, scanning electron microscopy, cryogenic electron microscopy, focused ion beam, electrochemical impedance spectroscopy, and titration gas chromatography. Overall, F2DEM facilitates improved Li deposition morphology with reduced amount of dead Li. This enables F2DEM to show superior performance, especially under higher charging and slower discharging rate conditions.

25 ENERGY STORAGE↗
DOE OSTI2026

Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation

Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.

Molybdenum-99↗
DOE OSTI2026

High Semi-Volatile Organic Aerosol Contributions Associated with Ammonium Nitrate in the Coastal Urban Environment

Organic components often contribute 50% or more of the submicron aerosol mass in coastal urban environments, but their partitioning between the gas and particle phases is controlled by a complex mixture of unidentified organic compounds that are poorly constrained by observations. This study compares daily filter organic functional groups (OFG) with online organic mass fragments from La Jolla, California, as part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), quantifying the contributions of four types of non-volatile (NV) organic emission sources to the submicron composition. Daily filters retained only 0.79–0.98 µg/m3 NV submicron organic mass concentration, even though 1.8–1.9 µg/m3 non-refractory (NR) submicron organic mass concentration was measured online. The 62–64% of measured NR submicron organic mass concentration that exceeded what remained on the filters after 23-hr sampling is interpreted as semi-volatile, consistent with the moderate correlation of the NR NV difference to NR ammonium, NR nitrate, and biomass burning-related NV and NR organic factors. The association between semi-volatile organic components and ammonium nitrate likely results from both co-emission and co-evaporation. Size-resolved filter analysis showed that NV organic mass concentration accounts for 68% of NR organic mass concentration for 0.5–1 µm dry diameter but account for 9.0% for 0.18–0.5 µm dry diameter showing the differences in volatility between particle modes. Importantly, volatility of organic components was size-dependent Information Classification: General and associated with ammonium nitrate and biomass burning, providing guidance for constraining atmospheric aerosol properties in global models.

Pelayo, Christian↗
DOE OSTI2026

Radiative divertor detachment and impurity transport with nitrogen and neon seeding in KSTAR H-mode plasmas

Achieving core-edge compatible divertor detachment is a critical requirement for stable operation in future fusion devices. This study compares nitrogen and neon seeding in KSTAR H-mode plasmas with carbon walls, combining experiments and SOLPS-ITER modelling to evaluate their radiative dissipation and core-edge compatibility. Experimentally, N seeding achieved stronger divertor detachment, with larger reductions in target particle and heat fluxes, a higher divertor radiation fraction, and a lower core radiation fraction than Ne. In contrast, Ne seeding triggered a significant rise in core radiation followed by H–L back transitions, limiting the maximum total radiated power fraction to roughly half that of N. SOLPS-ITER simulations reproduced the experimental trends and revealed that the better core-edge compatibility of N arises from its higher divertor retention in addition to its higher cooling factor. The relative positions of the stagnation points of impurity poloidal velocity and ionization sources did not explain the different divertor compression. Instead, in the present modelling, the higher impurity parallel particle flux, resulting from the higher parallel impurity velocity, explains the stronger nitrogen impurity compression in the divertor region. The parallel temperature distribution with N was more favourable for achieving higher impurity parallel velocity than with Ne, because the impurity velocity is governed by modifications of the main ion flow due to friction and thermal forces, both of which strongly depend on the temperature. Ultimately, this behaviour is attributed to the strongly divertor-localized radiation of N. These results demonstrate that N is more effective than Ne in achieving radiative divertor detachment while maintaining low core contamination in KSTAR, consistent with observations in other present tokamaks.

KSTAR↗
DOE OSTI2026

Overview of the KSTAR experiments and future plan

The Korea Superconducting Tokamak Advanced Research (KSTAR) device has recently entered a new phase of operation following the installation of a tungsten mono-block divertor, providing a unique platform to investigate high-performance, long-pulse plasma scenarios for future reactors. The 2023–2024 experimental campaigns demonstrated significant progress in commissioning the tungsten divertor, developing plasma operation scenarios, and achieving real-time control. Comparative studies revealed increased core radiation losses and associated performance degradation relative to the carbon divertor environment. Alleviation strategies, such as optimized neutral beam injection timing, boron powder seeding, and impurity control through gas puffing, were shown to reduce tungsten accumulation and extend high-performance phases, including record H-mode operation exceeding 100 s. International collaboration enabled the first demonstration of high poloidal beta scenarios with an internal transport barrier on KSTAR. Advances in control included upgraded real-time resonant magnetic perturbation schemes and disruption forecasting. Furthermore, divertor detachment control using a new surrogate-model-based approach with real-time radiation imaging demonstrated active impurity and heat flux management. Supported by enhanced heating, current drive, and diagnostic systems, these achievements offer valuable insights into tungsten impurity behavior, transport physics, and control strategies for future reactors including ITER. Planned upgrades toward a full-tungsten wall and ITER-aligned real-time plasma control will further establish KSTAR as a leading experimental platform for developing operational scenarios required to achieve steady-state, burning plasma conditions.

KSTAR↗
DOE OSTI2024

Analysis of Power-Maximizing Region 2 Controllers for Wind and Marine Turbines

Wind and marine energy are rapidly growing and complementary technologies that share some techniques for simplified modeling and control, particularly in below-rated flow speeds. A turbine operator has several choices of controller for maximizing power in Region 2. The simple and ubiquitous KΩ 2 control law is often effective but limited in its flexibility. Alternative controllers use reference tracking to split the control objectives into a low-bandwidth optimal tip-speed ratio tracking loop to maximize steady-state power and a higher-bandwidth proportional-integral control loop to reject inflow turbulence. Several options exist for identifying the slowly varying optimal set point during operation, based on estimating the inflow velocity or filtering the power or torque signals. This study compares the trade-offs between performance and other design priorities for a few choices of reference-tracking controller in the literature for reference wind and marine turbines. Analysis is performed in the frequency domain using the linearization of each controller, and the impact of turbulent disturbances on the closed-loop system is described. The controllers are simulated in OpenFAST to analyze their performance with higher-order nonlinear turbine dynamics.

17 WIND ENERGY↗
DOE OSTI2024

Critical design load case fatigue and ultimate failure simulation for a 10-m H-type vertical-axis wind turbine

While previous studies investigating critical VAWT design load cases have focused on large and relatively flexible Darrieus designs, the bulk of current commercial products seeking certification fall in the relatively small, stiff, and H-type configuration, such as the XFlow Energy Corporation turbine that this study compares against. Understanding the critical design load case impacts for both fatigue and ultimate failure for this size and type of VAWT are imperative for certification. The abil

Brownstein, Ian↗
DOE OSTI2024

Kicking the can down the road: understanding the effects of delaying the deployment of stratospheric aerosol injection

Abstract Climate change is a prevalent threat, and it is unlikely that current mitigation efforts will be enough to avoid unwanted impacts. One potential option to reduce climate change impacts is the use of stratospheric aerosol injection (SAI). Even if SAI is ultimately deployed, it might be initiated only after some temperature target is exceeded. The consequences of such a delay are assessed herein. This study compares two cases, with the same target global mean temperature of ∼1.5° C above preindustrial, but start dates of 2035 or a ‘delayed’ start in 2045. We make use of simulations in the Community Earth System Model version 2 with the Whole Atmosphere Coupled Chemistry Model version 6 (CESM2-WACCM6), using SAI under the SSP2-4.5 emissions pathway. We find that delaying the start of deployment (relative to the target temperature) necessitates lower net radiative forcing (−30%) and thus larger sulfur dioxide injection rates (+20%), even after surface temperatures converge, to compensate for the extra energy absorbed by the Earth system. Southern hemisphere ozone is higher from 2035 to 2050 in the delayed start scenario, but converges to the same value later in the century. However, many of the surface climate differences between the 2035 and 2045 start simulations appear to be small during the 10–25 years following the delayed SAI start, although longer simulations would be needed to assess any longer-term impacts in this model. In addition, irreversibilities and tipping points that might be triggered during the period of increased warming may not be adequately represented in the model but could change this conclusion in the real world.

Brody, Ezra (ORCID:000900030008681X)↗
DOE OSTI2026

Meta-virus resource (MetaVR): expanding the frontiers of viral diversity with 24 million uncultivated virus genomes

Viruses are ubiquitous in all environments and impact host metabolism, evolution, and ecology, although our knowledge of their biodiversity is still extremely limited. Viral diversity from genomic and metagenomic datasets has led to an explosion of uncultivated virus genomes (UViGs) and the development of specialized databases to catalog this viral diversity, though many lack comprehensive integration. Here, we introduce meta-virus resource (MetaVR), the successor of the IMG/VR database, designed to overcome previous limitations such as large-scale querying and programmatic access. Drawing on the increase of publicly available genomes and metagenomes, MetaVR significantly expands viral diversity, now comprising 24,435,662 UViGs, a 57.6% increase from its predecessor, organized into over 12 million viral operational taxonomic units. Key enhancements include the integration of curated eukaryotic host information, the integration of protein clusters and predicted structures for comparative studies, and an API for programmatic data access. Furthermore, MetaVR features an updated taxonomic framework based on ICTV release 39, assignment to Baltimore classes, and enhanced host assignment through novel computational tools like iPHoP. These advancements position MetaVR as a unique resource for exploring viral diversity, evolution, and host interactions across diverse environments. MetaVR can be freely accessed at https://www.meta-virome.org/.

Fiamenghi, Mateus B↗