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DOE OSTI2025

Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Biochemistry & Molecular Biology↗

NASA NTRS1992

Development and application of a 3-D geometry/mass model for LDEF satellite ionizing radiation assessments

A computer model of the three dimensional geometry and material distributions for the LDEF spacecraft, experiment trays, and, for selected trays, the components of experiments within a tray was developed for use in ionizing radiation assessments. The model is being applied to provide 3-D shielding distributions around radiation dosimeters to aid in data interpretation, particularly in assessing the directional properties of the radiation exposure. Also, the model has been interfaced with radiation transport codes for 3-D dosimetry response predictions and for calculations related to determining the accuracy of trapped proton and cosmic ray environment models. The methodology is described used in developing the 3-D LDEF model and the level of detail incorporated. Currently, the trays modeled in detail are F2, F8, and H12 and H3. Applications of the model which are discussed include the 3-D shielding distributions around various dosimeters, the influence of shielding on dosimetry responses, and comparisons of dose predictions based on the present 3-D model vs those from 1-D geometry model approximations used in initial estimates.

B. L. Colborn↗

DOE OSTI2026

SQUID Readout of a High-$Q$ Superconducting $LC$ Resonator

We demonstrate the readout of a superconducting $LC$ resonator, with $Q \approx 2 \times 10^{6}$ at approximately 250 kHz, using a dc SQUID followed by a SQUID series-array amplifier readout chain. We find that $Q$ depends on the SQUID flux-bias point, increasing near the shallow-slope point of the SQUID modulation curve and decreasing near the steep-slope point, consistent with the previously observed SQUID damping effects. From this variation, we infer the SQUID effective input impedance. We further infer the effective temperature of the resonator circuit from the resonance peak in the noise spectrum and show that it also depends on the SQUID flux-bias point, suggesting a possible contribution from SQUID back-action noise. This system provides a working prototype for future experiments based on lumped-element resonators with SQUID readout, in particular low-mass axion searches within the DMRadio program.

FOS: Physical sciences↗

NASA NTRS2026

Updated global and regional trends of stratospheric ozone profiles

We present updated evaluation of stratospheric ozone profile trends in the 60° S–60°N latitude range using long-term ground-based and satellite climate data records, as well as simulations by chemistry-climate models. The trends are evaluated using the LOTUS (Long-term Ozone Trends and Uncertainties in the Stratosphere) regression model. Analyses of satellite data confirm the statistically significant positive ozone trends in the period 2000–2024 in the upper stratosphere of ~1–3% per decade, with larger trends at mid-latitudes compared to the tropics. The trends are slightly positive or close to zero in the middle stratosphere, and mostly negative, -1 to -2% per decade, in the lower stratosphere, but they are not statistically significant. The morphology and magnitude of ozone trends are similar to previous analyses (2000–2020 trends). Ozone trends in 2000–2024 predicted by chemistry-climate model simulations are in good agreement with combined satellite trends. In the upper stratosphere, models predict a slightly stronger ozone recovery than observations. In the lower stratosphere, both models and satellite observations report negative trends in the tropics, while modelled ozone trends are slightly positive at mid-latitudes. Ozone profile trends over several stations estimated from ground-based records capture the same overall vertical pattern of ozone trends as merged gridded satellite datasets. Analyses of regional ozone profile trends in 2003–2024 using merged satellite datasets confirmed the previous observations of a longitudinal structure in ozone trends in the NH mid-latitude stratosphere, with positive trends over Scandinavia and negative trends over Siberia. However, the magnitude of this dipole-like structure is reduced compared to previous analyses.

trends↗

NASA NTRS1992

LDEF experiment M0003 meteoroid and debris survey

A survey of the meteoroid and space debris impacts on LDEF experiment M0003 was performed. The purpose was to document impact phenomenology and to obtain impact crater data for comparison to current debris and micrometeoroid models. The survey consists of photomicrographs of significant impacts in a variety of material types, accurate measurements of impact crater coordinates and dimensions for selected experiment surfaces and data basing of the crater data for reduction, manipulation, and comparison models. Large area surfaces which were studied include the experiment power and data system sunshields, environment exposure control canister sunshields, and the M0003 signal conditioning unit covers. Crater diameters down to 25 microns were measured and catalogued. Both leading and trailing edge surfaces were studied and compared. The results shows the different response of materials to hypervelocity impacts. Comparison of the data to curves derived from the Kessler debris model and the Cour-Palais micrometeoroid model indicates a marked tendency for overprediction of small impacts and underprediction of large impacts with there being better agreement for the medium sized impacts. Representative impact data is presented.

M. J. Meshishnek↗

NASA NTRS1994

Thermal Testing of High Performance: Thermal Barrier Coatings for Turbine Blades

A 350 micron thick 7 wt.% Y 2 O 3 -ZrO 2 (7YSZ) ceramic Thermal Barrier Coating (TBC) was manufactured in an argon atmosphere and with a strictly controlled substrate temperature on flat IN 600 samples and on IN 100 aircraft turbine blades. This new atmosphere and temperature controlled spraying (ATCS) allows the reduction of the residual stresses and an improvement in the microstructure and in the mechanical properties of the coating. The good performance of these new TBC's was assessed in thermal fatigue and in thermal shock tests carried out in air at 1100°C and at 1280°C respectively. The oxidation rate of the metal-ceramic interface was measured at 1100°C. Failure of the TBC's was induced only by the deterioration (like oxidation, cracking, ...) of the uncoated parts of the samples, as testing temperature was too severe for the base metals. Spalling was thereafter driven by compressive stresses near the aluminum oxide layer at the metal-ceramic interface. The results of these tests underline the good quality of the ceramic coating manufactured by the new ATCS technology.

L Bertamini↗

NASA NTRS1995

Effect of Turbulence Models on Criticality Conditions in Swirling Flows

The critical state of vortex cores downstream of vortex breakdown has been studied. Base vortical flows were computed using the Reynolds-averaged, axisymmetric Navier-Stokes equations. Standard K - epsilon , RNG and second-order Reynolds stress models were employed. Results indicate that the return to supercriticality is highly dependent on the turbulence model. The K - epsilon model predicted a rapid return of the vortex to supercritical conditions, the location of which showed little sensitivity to changes in the swirl ratio. The Reynolds stress model predicted that the vortex remains subcritical to the end of the domain for each of the swirl ratios employed, and provided results in qualitative agreement with experimental work. The RNG model produced intermediate results, with a downstream movement in the critical location with increasing swirl. Calculations for which area reductions were introduced at the exit in a subcritical flow were also performed using the Reynolds stress model. The structure of the resulting recirculation zone was altered significantly. However, when area reductions were employed within supercritical flows as predicted using the two-equation models, no significant influence on the recirculation zone was noted.

Robert E Spall↗

NASA NTRS1991

SHARP: Automated Monitoring of Spacecraft Health and Status

This paper briefly describes the spacecraft and ground systems monitoring process at the Jet Propulsion Laboratory and highlights some difficulties associated with the existing technology used in mission operations. A new automated system based on artificial intelligence technology is described which seeks to overcome many of these limitations. The system, called the Spacecraft Health Automated Reasoning Prototype (SHARP), is designed to automate health and status analysis for multi-mission spacecraft and ground data systems operations. The SHARP system has proved to be effective for detecting and analyzing potential spacecraft and ground systems problems by performing real-time analysis of spacecraft and ground data systems engineering telemetry. Telecommunications link analysis of the Voyager 2 spacecraft was the initial focus for evaluation of the system in a real-time operations setting during the Voyager spacecraft encounter with Neptune in August, 1989. The SHARP system will be delivered to the JPL Space Flight Operations Center for regular use by planetary flight projects, including the Galileo and Magellan spacecraft, and will also be applied to monitoring and control applications in the Deep Space Network's Network Operations Control Center.

David J Atkinson↗

DOE OSTI2025

Wide-ranging predictions of new stable compounds powered by recommendation engines

The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, stable compound searches remain highly expensive because of the enormous search space and the cost of DFT calculations. To aid these searches, recommendation engines have been developed. We conduct a systematic comparison of the performance of previously developed recommendation engines, specifically ones based on elemental substitution, data mining, and neural network prediction of formation enthalpy. After identifying ways to improve the recommendation engines, we find the neural network to be superior at recommending stable Heusler compounds. Armed with improved recommendation engines, we identify tens of thousands of compounds that are stable at zero temperature and pressure, now available in the Open Quantum Materials Database. We summarize this diverse pool of compounds, including the elusive mixed anion compounds, and two of their many applications: thermoelectricity and solar thermochemical fuel production.

Science & Technology - Other Topics↗

DOE OSTI2026

Uncovering Hidden Entanglement in Twin Beams

Proper characterization of quantum correlations in multimode optical quantum states is critical for applications in quantum information science. However, standard entanglement measurements can lead to incomplete state reconstruction and characterization. Here, we implement a resonator-based detection system that reveals entanglement between sideband modes of twin beams, achieving full tomography and retrieving often ignored quantum correlations. Unlike standard spectral measurements such as homodyne detection, resonator detection can independently address the sidebands of each beam, thereby accessing these hidden correlations. Additionally, we show how phase shifts between the carrier and the sideband modes of the involved fields redistribute information and modify the observation of entanglement for different witnesses. The ability of the resonant detection to independently address sideband modes of entangled states can contribute to enhancing the capacity for secure communication and quantum networking protocols.

Rincon Celis, Raul [University of Sao Paulo, Brazi↗

NASA NTRS2009

Modular Battery Charge Controller

A new approach to masterless, distributed, digital-charge control for batteries requiring charge control has been developed and implemented. This approach is required in battery chemistries that need cell-level charge control for safety and is characterized by the use of one controller per cell, resulting in redundant sensors for critical components, such as voltage, temperature, and current. The charge controllers in a given battery interact in a masterless fashion for the purpose of cell balancing, charge control, and state-of-charge estimation. This makes the battery system invariably fault-tolerant. The solution to the single-fault failure, due to the use of a single charge controller (CC), was solved by implementing one CC per cell and linking them via an isolated communication bus [e.g., controller area network (CAN)] in a masterless fashion so that the failure of one or more CCs will not impact the remaining functional CCs. Each micro-controller-based CC digitizes the cell voltage (V(sub cell)), two cell temperatures, and the voltage across the switch (V); the latter variable is used in conjunction with V(sub cell) to estimate the bypass current for a given bypass resistor. Furthermore, CC1 digitizes the battery current (I1) and battery voltage (V(sub batt) and CC5 digitizes a second battery current (I2). As a result, redundant readings are taken for temperature, battery current, and battery voltage through the summation of the individual cell voltages given that each CC knows the voltage of the other cells. For the purpose of cell balancing, each CC periodically and independently transmits its cell voltage and stores the received cell voltage of the other cells in an array. The position in the array depends on the identifier (ID) of the transmitting CC. After eight cell voltage receptions, the array is checked to see if one or more cells did not transmit. If one or more transmissions are missing, the missing cell(s) is (are) eliminated from cell-balancing calculations. The cell-balancing algorithm is based on the error between the cell s voltage and the other cells and is categorized into four zones of operation. The algorithm is executed every second and, if cell balancing is activated, the error variable is set to a negative low value. The largest error between the cell and the other cells is found and the zone of operation determined. If the error is zero or negative, then the cell is at the lowest voltage and no balancing action is needed. If the error is less than a predetermined negative value, a Cell Bad Flag is set. If the error is positive, then cell balancing is needed, but a hysteretic zone is added to prevent the bypass circuit from triggering repeatedly near zero error. This approach keeps the cells within a predetermined voltage range.

Button, Robert↗

NASA NTRS1995

A Case Study of View-Factor Rectification Procedures for Diffuse-Gray Radiation Enclosure Computations

The view factors which are used in diffuse-gray radiation enclosure calculations are often computed by approximate numerical integrations. These approximately calculated view factors will usually not satisfy the important physical constraints of reciprocity and closure. In this paper several view-factor rectification algorithms are reviewed and a rectification algorithm based on a least-squares numerical filtering scheme is proposed with both weighted and unweighted classes. A Monte-Carlo investigation is undertaken to study the propagation of view-factor and surface-area uncertainties into the heat transfer results of the diffuse-gray enclosure calculations. It is found that the weighted least-squares algorithm is vastly superior to the other rectification schemes for the reduction of the heat-flux sensitivities to view-factor uncertainties. In a sample problem, which has proven to be very sensitive to uncertainties in view factor, the heat transfer calculations with weighted least-squares rectified view factors are very good with an original view-factor matrix computed to only one-digit accuracy. All of the algorithms had roughly equivalent effects on the reduction in sensitivity to area uncertainty in this case study.

Robert P Taylor↗

DOE OSTI2025

Theoretical perspective on phase stability and polarization switching in ferroelectric hafnia

Fluorite-based ferroelectric materials are revolutionizing the application space of polar semiconductors. These materials leverage robust polarization of extremely thin films, compatibility with the silicon chip processing, and decades of manufacturing experience to enable a new generation of ferroelectric memory devices. As a new paradigm for ferroelectrics, understanding of phase transitions and the switching mechanism in fluorites is essential both for advancing applications and for fundamental science. In this article, we outline the recent progress that has been made to understand the relative phase stability, phase transition and order parameter coupling, ferroelectric switching through unique nucleation and growth processes, and how defects affect these phases and processes. The main challenges, opportunities, and next steps for leveraging these materials for next-generation devices are reviewed.

Condensed Matter Physics↗

DOE OSTI2026

Induction Melter Processing Alternatives for High Level Radioactive Wastes – 26198

This work investigates the potential to vitrify nuclear fuel directly, as well as the vitrification potential associated with experimental dissolver solutions. Greater understanding of the exothermicity is needed to quantify processing risk, especially with respect to potential phase changes and associated explosion hazards present in some systems. Thermal analysis was carried out on various simulants to elucidate the exothermic reaction potential from solid metal dissolution in glass and from the drying of alternative process dissolver solutions. Results from experimental testing of simulants to demonstrate vitrification potential and compatibility indicate that alternative dissolver flowsheets suppress the heat released during processing and that common silicate- and phosphate- based glass systems are potential candidates for direct vitrification. Direct vitrification (conversion) of fuel simulants was assessed using laboratory scale glass melts to obtain qualitative information on dissolution rates and waste loadings. Initial tests were successful to dissolve and incorporate metal directly into glass, although the kinetics and limits of dissolution and incorporation into glass are not fully understood.

Amoroso, Jake [Savannah River National Laboratory ↗

DOE OSTI2026

PV Durability at Scale: Assessing Bifacial and TOPCon Field Performance

Recent field performance results of TOPCon and PERC Bifacial modules are presented based on small-scale deployments at NLR, and a selection of 3rd-party residential data. Bifacial PERC degradation rates are a median of -1 % / yr with bifacial TOPCon modules at a similar rate of -1.1 %/yr over the first couple of years. Comparable PERC Monofacial modules have a degradation rate of -0.5%/yr. Some TOPCon modules exhibited an indoor dark metastability effect which requires recovery by light soaking or UV exposure prior to IV curve measurement. Further monitoring is needed to confirm the long-term stability of TOPCon modules.

14 SOLAR ENERGY↗

DOE OSTI2026

Mitigating Hydrogen-Induced Degradation of Iridium Anodes in Proton Exchange Membrane Water Electrolyzers

One promising method for reducing precious metal usage in proton exchange membrane water electrolysis is lowering iridium (Ir) loading at the anode. However, low-loading Ir catalysts often suffer from poor stability under high current densities. In this study, hydrogen (H2) crossover from the cathode to the anode is identified as a key degradation pathway. Temperature-programmed reduction confirms the reduction of IrO2 at 80 °C in a hydrogen environment, highlighting the vulnerability of IrO2-based catalysts to H2 exposure. To mitigate this effect, palladium (Pd) is introduced as an anode additive, acting as an H2 oxidation catalyst and mitigating IrO2 reduction. This protective role is verified by inductively coupled plasma optical emission spectroscopy and in situ X-ray absorption spectroscopy, showing significantly suppressed Ir dissolution at 80 °C under H2 flow when an O-covered Pd surface is present at oxygen evolution reaction potentials. Results from the current study identify a new strategy in improving activity and durability of catalysts in electrolyzers.

58 GEOSCIENCES↗

DOE OSTI2024

Remote-Contact Catalysis for Target-Diameter Semiconducting Carbon Nanotube Arrays

Electrostatic catalysis has been an exciting development in chemical synthesis (beyond enzymes catalysis1 ) in recent years, boosting reaction rates and selectively producing certain reaction products2 . Most of the studies to date have been focused on using external electric field (EEF) to rearrange the charge distribution in small molecule reactions such as Diels-Alder addition3 , carbene reaction4 , etc. However, in order for these EEFs to be effective, a field on the order of 1 V/nm (10 MV/cm) is required, and the direction of the EEF has to be aligned with the reaction axis5 . Such a large and oriented EEF will be challenging for large-scale implementation, or materials growth with multiple reaction axis or steps. Here, we demonstrate that the energy band at the tip of an individual single-walled carbon nanotube6 (SWCNT) can be spontaneously shifted in a high-permittivity growth environment, with its other end in contact with a low-work function electrode (e.g., hafnium carbide or titanium carbide7 ). By adjusting the Fermi level at a point where there is a substantial disparity in the density of states (DOS) between semiconducting (s-) and metallic (m-) SWCNTs8 , we achieve effective electrostatic catalysis for s-SWCNT growth assisted by a weak EEF perturbation (200V/cm). This approach enables the production of high-purity (99.92%) s-SWCNT horizontal arrays with narrow diameter distribution (0.95±0.04 nm), targeting the requirement of advanced SWCNT-based electronics for future computing9-11. These findings highlight the potential of electrostatic catalysis in precise materials growth, especially for s-SWCNTs, and pave the way for the development of advanced SWCNT-based electronics12.

Wang, Jiangtao [Department of Electrical Engineeri↗

NASA NTRSDate not supplied

Aerothermodynamic Analysis of a Flexible Thermal Protection System under Reentry Loads

The Carryall Block 1 reentry vehicle being developed by Outpost Space utilizes a strut supported semirigid deployable heatshield. This consists of a flexible thermal protection system, a heat-resistant fabric stack, stretched over actuated spars. The advantages of a deployable heatshield include reduced heat loading and earlier deceleration in the trajectory. However, the nature of the flexible thermal protection system necessitates considering the loaded shape of the heat shield. The flexible thermal protection system will deflect under reentry loads leading to areas of higher heating rates as well as a reduced axial coefficient as compared to the nominal shape. The Carryall Block 1 is analyzed using NASA’s FUN3D and DPLR CFD solvers with a deflected shape based on the catenary equations. The aerodynamic results are found to be within a percent for both solvers and both structured and unstructured mesh types. Fluid Structure Interaction (FSI) analysis is currently a work in progress, using file I/O to communicate between FUN3D and LS-DYNA, a commercial nonlinear structural solver. Challenges in deforming the geometry, mesh, and initial results are presented here.

thermal protection system↗