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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Revisiting the Effects of Seed Liquid Water Content on Isoprene Secondary Organic Aerosol Growth

Aerosol liquid water content (LWC) has been shown to enhance partitioning of water-soluble oxygenated organic vapors into the aerosol particles and facilitate aqueous chemistry, impact SOA formation, composition, and physicochemical properties. Here, this study examines the effect of aerosol liquid water content (LWC) on isoprene SOA formation using effloresced and deliquesced ammonium sulfate ((NH 4 ) 2 SO 4 ) and sodium chloride (NaCl) seed particles in an environmental chamber with photo-oxidation extending over hours under moderate relative humidity (50%-60%). Our findings indicate that isoprene SOA mass yield is not significantly influenced (p value >> 0.05) by the phase state or the chemical identity of the seed particles within a 3–4-hour reaction time scale. Detailed molecular analysis using advanced high resolution mass spectrometry indicates that while both effloresced and deliquesced seed types produced similar molecular formula distributions, deliquesced (NH 4 ) 2 SO 4 slightly favored the production of less volatile compounds. Depth-profiling analysis by single particle mass spectrometry confirmed that isoprene SOA predominantly located on the surfaces of particles with core-shell morphologies, with partial dissolution of the effloresced inorganic salt observed even below the deliquescence relative humidity (DRH) of salt. This finding suggests that assuming dry salt core particles do not interact with SOA coatings, based on salt deliquescence points, may overlook important aqueous chemistry. These results emphasize the critical role of reaction time scale and mixing state on SOA formation and call for further research to understand LWC effects on SOA from different precursors.

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

Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism

The switching of the protonation sites in hydrated nicotine, probed by experimental infrared (IR) spectroscopy and theoretical ab initio calculations, is facilitated via a Grotthuss instead of a bimolecular proton transfer (vehicle) mechanism at the experimental temperature (T = 130 K) as unambiguously confirmed by experiments with deuterated water. In contrast, the bimolecular vehicle mechanism is preferred at higher temperatures (T = 300 K) as determined by theory. Further, the Grotthuss mechanism for the concerted proton transfer results in the production of nicotine’s bioactive and addictive pyrrolidine-protonated (Pyrro-H + ) protomer with just 5 water molecules. Theoretical analysis suggests that the concerted proton transfer occurs via hydrogen-bonded bridges consisting of a 3 water molecule “core” that connects the pyridine protonated (Pyri-H + ) with the pyrrolidine-protonated (Pyrro-H + ) protomers. Additional water molecules attached as acceptors to the hydrogen-bonded “core” bridge result in lowering the reaction barrier of the concerted proton transfer down to less than 6 kcal/mol, which is consistent with the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Atomic Evolution of Hydrogen Intercalation Wave Dynamics in Palladium Nanocrystals Revealed by Liquid-Phase Transmission Electron Microscopy

Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the atomic scale has been a significant challenge. By utilizing liquid-phase transmission electron microscopy (TEM), we study hydrogen (de)intercalation in palladium nanocrystals as a model system and have achieved unprecedented atomic-resolution imaging of hydrogen intercalation wave dynamics. Our observations reveal that intercalation wave mechanisms, instead of shrinking-core mechanisms, prevail at ambient temperature for palladium nanocubes ranging from ∼60 nm down to ∼10 nm. Systematic image analysis uncovers the atomic evolution of the hydrogen intercalation wave, transitioning from nonplanar and inclined boundaries to those closely aligned with {100} planes. Our kinetic Monte Carlo simulations demonstrate that the observed intercalation wave dynamics correspond to sorption pathways minimizing the lattice mismatch strain at the phase boundary. In conclusion, unveiling the atomic intercalation pathways holds profound implications for engineering intercalation-mediated devices and advancements in energy sciences.

Lee, Daewon [Lawrence Berkeley National Laboratory↗
DOE OSTI2026

Pursuing Heteroleptic Ligand Design Principles for Photoactive Fe Complexes with Ultrafast X-ray Emission and Variable-Temperature Optical Spectroscopies

Understanding the key parameters that govern the photophysical and photochemical properties of transition metal complexes is essential for the development of efficient photosensitizers for photocatalytic applications. Achieving this objective necessitates clear and detailed investigations of their electronic excited states, for which time-resolved metal Kβ X-ray emission spectroscopy (XES) has proven highly effective. Here, we present a time-resolved Fe Kβ XES study of a heteroleptic Fe(II) polypyridyl carbene complex, [Fe(phen) 2 (C 4 H 10 N 4 )] 2+ (1; phen = 1,10-phenanthroline), utilizing both the valence-to-core and Kβ mainline spectral regions, complemented by variable-temperature transient optical absorption (VT-TA) spectroscopy. Detailed analysis of the time-resolved Kβ XES data, supported by density functional theory (DFT) calculations and an Eyring analysis of the VT-TA data, reveals parallel excited state relaxation dynamics that support an assignment of the long-lived excited state to a triplet metal-centered state. Placing these results in the context of prior studies of heteroleptic Fe(II) polypyridyl cyanide complexes motivated a series of DFT calculations to investigate the effects of ligand structural flexibility and arrangement. These calculations reinforce the experimentally derived conclusion that constraining structural flexibility with multidentate ligands significantly impacts the excited state relaxation dynamics. Furthermore, our study emphasizes that the arrangement of strong field ligands in heteroleptic complexes substantially affects the energy of Jahn–Teller active triplet metal-centered states in low-spin d 6 metal complexes. Together, these findings provide synthetic design principles for extending metal-to-ligand charge transfer excited state lifetimes of heteroleptic Fe complexes.

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

Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

Gas capture and sequestration are valuable properties of metal–organic frameworks (MOFs) driving tremendous interest in their use as filtration materials for chemical warfare agents. Recently, the Zr-based MOF UiO-67 was shown to effectively adsorb and decompose the nerve-agent simulant, dimethyl methylphosphonate (DMMP). Understanding mechanisms of MOF-agent interaction is challenging due to the need to distinguish between the roles of the MOF framework and its particular sites for the activation and sequestration process. Here, we demonstrate the quantitative tracking of both framework and binding component structures using in situ X-ray total scattering measurements of UiO-67 under DMMP exposure, pair distribution function analysis, and theoretical calculations. The sorption and desorption of DMMP within the pores, association with linker-deficient Zr6 cores, and decomposition to irreversibly bound methyl methylphosphonate were directly observed and analyzed with atomic resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stepwise deprotonation of truxene: structures, metal complexation, and charge-dependent optical properties

As a planar subunit of C 60 -fullerene, truxene (C 27 H 18 ) represents a highly symmetrical rigid hydrocarbon with strong blue emission. Herein, we used truxene as a model to investigate the chemical reactivity of a fullerene fragment with alkali metals. Monoanion, dianion, and trianion products with different alkali metal counterions were crystallized and fully characterized, revealing the core curvature dependence on charge and alkali metal coordination. Moreover, a proton nuclear magnetic resonance study coupled with computational analysis demonstrated that deprotonation of the aliphatic CH 2 segments introduces aromaticity in the five-membered rings. Importantly, the UV-vis absorption and photoluminescence of truxenyl anions with different charges reveal intriguing charge-dependent optical properties, implying variation of the electronic structure based on the deprotonation process. An increase in aromaticity and π-conjugation yielded a red shift in the absorption and photoluminescent spectra; in particular, large Stokes shifts were observed in the truxenyl monoanion and dianion with high emission quantum yield and time of decay. Overall, stepwise deprotonation of truxene provides the first crystallographically characterized examples of truxenyl anions with three different charges and charge-dependent optical properties, pointing to their potential applications in carbon-based functional materials.

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

Internal structure of the San Jacinto fault zone at the Ramona Reservation, north of Anza, California, from dense array seismic data

SUMMARY We image the internal structure of the San Jacinto fault zone (SJFZ) near Anza, California, with seismic data recorded by two dense arrays (RA and RR) from ∼42 000 local and ∼180 teleseismic events occurring between 2012 and 2017. The RA linear array has short aperture (∼470 m long with 12 strong motion sensors) and recorded for the entire analysed time window, whereas the RR is a large three-component nodal array (97 geophones across a ∼2.4 km × 1.4 km area) that operated for about a month in September–October 2016. The SJFZ at the site contains three near-parallel surface traces F1, F2 and F3 from SW to NE that have accommodated several Mw > 6 earthquakes in the past 15 000 yr. Waveform changes in the fault normal direction indicate structural discontinuities that are consistent with the three fault surface traces. Relative slowness from local events and delay time analysis of teleseismic arrivals in the fault normal direction suggest a slower SW side than the NE with a core damage zone between F1 and F2. This core damage zone causes ∼0.05 s delay at stations RR26–31 in the teleseismic P arrivals compared with the SW-most station, and generates both P- and S-type fault zone trapped waves. Inversion of S trapped waves indicates the core damaged structure is ∼100 m wide, ∼4 km deep with a Q value of ∼20 and 40 per cent S-wave velocity reduction compared with bounding rocks. Fault zone head waves observed at stations SW of F3 indicate a local bimaterial interface that separates the locally faster NE block from the broad damage zone in the SW at shallow depth and merges with a deep interface that separates the regionally faster NE block from rocks to the SW with slower velocities at greater depth. The multiscale structural components observed at the site are related to the geological and earthquake rupture history at the site, and provide important information on the preferred NW propagation of earthquake ruptures on the San Jacinto fault.

Geochemistry & Geophysics↗
DOE OSTI2023

Nucleosynthesis in outflows of compact objects and detection prospects of associated kilonovae

ABSTRACT We perform a comparative analysis of nucleosynthesis yields from binary neutron star (BNS) mergers, black hole-neutron star (BHNS) mergers, and core-collapse supernovae (CCSNe) with the goal of determining which are the most dominant sources of r-process enrichment observed in stars. We find that BNS and BHNS binaries may eject similar mass distributions of robust r-process nuclei post-merger (up to third peak and actinides, A ∼ 200−240), after accounting for the volumetric event rates. Magnetorotational (MR) CCSNe likely undergo a weak r-process (up to A ∼ 140) and contribute to the production of light element primary process (LEPP) nuclei, whereas typical thermal, neutrino-driven CCSNe only synthesize up to first r-process peak nuclei (A ∼ 80−90). We also find that the upper limit to the rate of MR CCSNe is $\lesssim 1~{{\ \rm per\ cent}}$ the rate of typical thermal CCSNe; if the rate was higher, then weak r-process nuclei would be overproduced. Although the largest uncertainty is from the volumetric event rate, the prospects are encouraging for confirming these rates in the next few years with upcoming surveys. Using a simple model to estimate the resulting kilonova light curve from mergers and our set of fiducial merger parameters, we predict that ∼7 BNS and ∼2 BHNS events will be detectable per year by the Vera C. Rubin Observatory (LSST), with prior gravitational wave (GW) triggers.

Astronomy & Astrophysics↗
DOE OSTI2023

Vortices in spin-0 superfluids carry magnetic flux

Vortices in spin-0 superfluids generically carry magnetic fields inside their cores, so that even neutral superfluid vortices may be thought of as magnetic flux tubes. We give a systematic analysis of this ‘vortex magnetic effect’ using effective field theory, clarifying earlier literature on the subject. Furthermore, our analysis shows that in superfluid helium-4 the vortex magnetic effect may be large enough to be experimentally detectable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Benchmark Specification of Advanced Burner Test Reactor

As an effort to assess the Argonne Reactor Computation (ARC) suite of fast reactor analysis codes, a numerical benchmark problem was developed using the reference 250 MWt Advanced Burner Test Reactor (ABTR) metallic core fueled with beginning of equilibrium cycle compositions (Chang et al., 2006). Material thermal expansion at operating condition was modeled by adjusting the hexagonal pitch, axial meshes, and the fuel and structure material densities appropriately. Irradiation swelling of metal fuel was considered, and the bond sodium was displaced into the lower part of fission gas plenum.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Phylogenomic discovery and engineering of nitrogen fixation into the bioenergy woody crop poplar

Biological nitrogen fixation (BNF) is a key process enabling plants in specific lineages to convert atmospheric dinitrogen (N₂) into bioavailable ammonia through symbioses with diazotrophic microbes. Expanding this capability beyond native nitrogen-fixing clades into non-nodulating crops would reduce synthetic fertilizer use, lowering energy inputs and environmental impacts in agriculture. Supported by DOE Funding Award DE-SC0018247, the NitFix project advanced foundational knowledge required to engineer root-nodule symbioses in new host species. The team generated the most comprehensive phylogenomic analysis to date of all known nodulating lineages, resolving the evolutionary history of nitrogen-fixing symbiosis and identifying core gene suites retained across nodulating taxa. Through multimodal genomics, transcriptomics, and functional analyses in Medicago truncatula and related species, the project mapped regulatory networks underlying nodule organogenesis, bacterial infection, and nitrogen-fixation efficiency. Key discoveries include the identification of conserved signaling modules for rhizobial recognition, transcription factors controlling nodule differentiation, and metabolic pathways integrating fixed nitrogen into plant growth. The project also developed enabling tools—including optimized transformation pipelines, gene-editing workflows, and imaging-based phenotyping—to accelerate engineering efforts in emerging models. Together, these results refine the mechanistic framework of symbiotic nitrogen fixation and highlight transferable components essential for rewiring these traits into non-nodulating crops.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment (Final Report)

This report documents the FY25 Theory and Simulation Performance Target (TSPT) of developing an integrated modeling framework for fusion reactor design and assessment (FREDA). Over Q1-Q4, new capabilities were developed across both plasma and engineering domains and demonstrated on an example representation of a Compact Advanced Tokamak with a Dual Cooled Lead Lithium blanket. This represents a first-of-a-kind demonstration of coupled core-to-wall-to-engineering for a reactor. Self-consistent CESOL workflows were applied to provide core, pedestal, and SOL prediction; new modules were developed for energetic particle stability (FAR3D) and transport (TGLF-EP) analysis; and boundary plasma modeling (SOLPS-ITER, BOUT++/Hermes-3) was expanded to evaluate wall and divertor heat fluxes and interface with engineering thermal analysis. A parameterized CAD tool, TRACER, was expanded to generate medium-fidelity divertor, blanket, and coil geometries; OpenFOAM and Diablo workflows were applied for first-wall and divertor thermal analyses with helium cooling; and reduced-order models were created for high-mass-flux divertor cooling. Magnet multiphysics capabilities were verified between Elmer, Diablo, and a new MFEM-based solver, and workflows enable stress, thermal, and neutron-fluence analysis of TF coils with neutronics-driven heating. Nuclear and blanket analysis workflows were demonstrated, including tritium breeding, transport, and CFD-informed thermo-mechanical assessment. Preliminary multi-fidelity uncertainty quantification workflows were applied to boundary modeling codes and shown to achieve variance reductions with fewer high-fidelity boundary simulations. Key findings highlight the challenges of resolving the ITEP gap to find suitable balance between wall and divertor loads, neutron heating, and practical limits of PFC cooling. Next step priorities are to develop automated workflows to check boundary code convergence and detachment, implement tighter physics-engineering CAD provenance tracking, and inclusion of plasma-material interface models for SLAG and tungsten cracking behavior. Collectively, these developments establish sophisticated capabilities for predictive, multi-fidelity, whole-device modeling that integrates plasma physics, materials, magnets, and nuclear engineering to guide pathways to viable Fusion Pilot Plant design points.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Chloroform Fumigation Extraction for Microbial Biomass and Dissolved Organic Carbon from SPRUCE, Marcell Experimental Forest, Minnesota, 2021, 2022, and 2024

This data set provides the results for chloroform fumigation extraction (CFE) of peat samples collected from ambient and experimental plots in the Spruce and Peatland Responses Under Environmental Change (SPRUCE) Experiment site in June and August of 2021, June of 2022, and June, August, and October of 2024. The SPRUCE Experiment site is in the Marcell Experimental Forest in northern Minnesota, USA. The data set includes values for microbial biomass carbon (MBC), microbial biomass nitrogen (MBN), dissolved organic carbon (DOC), dissolved nitrogen (DN), moisture content (MC, available for 2021 and 2022 only) and gravimetric water content (GWC) at 11 depth increments of two-meter peat cores taken from 12 sampling sites at SPRUCE (10 temperature treatment enclosures, 2 ambient temperature treatment enclosures). The sample analysis followed standard methods. The samples were analyzed using a Shimadzu Total Organic Carbon/Nitrogen (TOC/N) analyzer (TOC-V and TOC-L; 2021-2022) or an Elementar vario TOC Cube (2024), liquid catalytic oxidation combustion analyzers for total carbon and nitrogen analysis. This dataset contains two data files in comma separate (.csv) format. Additional metadata are provided: two data dictionaries and a file-level metadata file in comma separate (.csv) format and a user guide in PDF (*.pdf) format.

dissolved nitrogen↗
DOE OSTI2021

New Determination of Fundamental Properties of Palomar 5 Using Deep DESI Imaging Data

The legacy imaging surveys for the Dark Energy Spectroscopic Instrument project provides multiple-color photometric data, which are about 2 mag deeper than those from the SDSS. In this study, we redetermine the fundamental properties for an old halo globular cluster of Palomar 5 based on these new imaging data, including structure parameters, stellar population parameters, and luminosity and mass functions. These characteristics, together with its tidal tails, are key for dynamical studies of the cluster and constraining the mass model of the Milky Way. By fitting the King model to the radial surface density profile of Palomar 5, we derive the core radius of [[Formula]], tidal radius of [[Formula]], and concentration parameter of c = 0.78 ± 0.04. We apply a Bayesian analysis method to derive the stellar population properties and get an age of 11.508 ± 0.027 Gyr, metallicity of [Fe/H] = −1.798 ± 0.014, reddening of E(B − V) = 0.0552 ± 0.0005, and distance modulus of (m−M){sub 0} = 16.835±0.006. The main-sequence luminosity and mass functions for both the cluster center and tidal tails are investigated. The luminosity and mass functions at different distances from the cluster center suggest that there is obvious spatial mass segregation. Many faint low-mass stars have been evaporated at the cluster center, and the tidal tails are enhanced by low-mass stars. Both the concentration and relaxation times suggest that Palomar 5 is a totally relaxed system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Optimal Sizing of Movable Energy Resources for Enhanced Resilience in Distribution Systems: A Techno-Economic Analysis

This article introduces a techno-economic analysis aimed at identifying the optimal total size of movable energy resources (MERs) to enhance the resilience of electric power supply. The core focus of this approach is to determine the total size of MERs required within the distribution network to expedite restoration after extreme events. Leveraging distribution line fragility curves, the proposed methodology generates numerous line outage scenarios, with scenario reduction techniques employed to minimize computational burden. For each reduced multiple line outage scenario, a systematic reconfiguration of the distribution network, represented as a graph, is executed using tie-switches within the system. To evaluate each locational combination of MERs for a specific number of these resources, the expected load curtailment (ELC) is calculated by summing the load curtailment within microgrids formed due to multiple line outages. This process is repeated for all possible locational combinations of MERs to determine minimal ELC for each MER total size. For every MER total size, the minimal ELCs are determined. Finally, a techno-economic analysis is performed using power outage cost and investment cost of MERs to pinpoint an optimal total size of MERs for the distribution system. To demonstrate the effectiveness of the proposed approach, case studies are conducted on the 33-node and the modified IEEE 123-node distribution test systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Sample problems for Section III, Division 5 design by inelastic analysis of Grade 91 components

This report works through two sample design analyses of representative Grade 91 components using the ASME Boiler & Pressure Vessel Code Section III, Division 5, Appendix HBB-T rules for the strain and deformation and creep-fatigue design criteria using a design by inelastic analysis approach. The component geometries and loadings were selected to span a wide variety of potential applications. The sample components are an endplate geometry, which is fairly representative of typical pressure vessel construction, and a core block, representing a critical component in a heat pipe microreactor, which has a complicated geometry and complex thermal stress history. These sample problems serve several functions. First, they are complete worked examples of how to apply the current design by inelastic analysis rules. Second, they serve as test cases to evaluate the current rules and provide feedback on how they could be optimized to deal with complicated component geometries or to be better automated in modern finite element analysis software. Finally, the analysis here uses an inelastic constitutive model for Grade 91 developed by Argonne National Laboratory and proposed for inclusion in the ASME Boiler & Pressure Vessel Code Section III, Division 5 rules as a reference constitutive model. Using this constitutive model in the sample problem analyses tests the model in the context of the ASME Code rules. The final conclusions of this report are that the material model and the current Code rules are satisfactory, but that the Code rules could be optimized to simplify automation and reduce over conservatism. Future work should address the specific optimization topics discussed in this report.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Soot-particle core-shell and fractal structures from small-angle X-ray scattering measurements in a flame

We have characterized soot particles measured in situ in a laminar co-flow ethylene-air diffusion flame using small-angle X-ray scattering (SAXS). The analysis includes temperature measurements made with coherent anti-Stokes Raman spectroscopy (CARS) and complements soot volume-fraction and maturity measurements made with laser-induced incandescence (LII). We compared the results of fits to the SAXS measurements using a unified model and a fractal core-shell model. Power-law parameters yielded by the unified model indicate that aggregates of primary particles are in the mass-fractal regime, whereas the primary particles are in the surface-fractal regime in the middle of the flame. Higher and lower in the flame, the primary-particle power-law parameter approaches 4, suggesting smooth primary particles. Furthermore, these trends are consistent with fits using the fractal core-shell model, which indicate that particles have an established core-shell structure in the middle of the flame and are internally homogeneous at higher and lower heights in the flame. Primary-particle size distributions derived using the fractal core-shell model demonstrate excellent agreement with distributions inferred from transmission electron microscopy (TEM) images in the middle of the flame. Higher in the flame, a second small mode appears in the size distributions, suggesting particle fragmentation during oxidation. Surface oxidation would explain (1) aggregate fragmentation and (2) loss of core-shell structure leading to smoother primary-particle surfaces by removal of carbon overlayers. SAXS measurements are much more sensitive to incipient and young soot particles than LII and demonstrate significant volume fraction from particles low in the flame where the LII signal is negligible.

42 ENGINEERING↗
DOE OSTI2024

Growth of metal nanoparticles in hydrocarbon atmosphere of arc discharge

A direct current (DC) arc discharge is a widely used method for large-scale production of metal nanoparticles, core–shell particles, and carbon nanotubes. Here, the growth of iron nanoparticles is explored in a modified DC arc discharge. Iron particles are produced by the evaporation of an anode, made from low-carbon steel. Methane admixture into argon gas serves as a carbon source. Electron microscopy and elemental analysis suggest that methane and/or products of its decomposition adhere to iron clusters forming a carbon shell, which inhibits iron particle growth until its full encapsulation, at which point the iron core growth is ceased. Experimental observations are explained using an aerosol growth model. The results demonstrate the path to manipulate metal particle size in a hydrocarbon arc environment.

77 NANOSCIENCE AND NANOTECHNOLOGY↗