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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Faraday detector uranium isotope ratio measurement: Insights from solution- and laser ablation-based sampling methodologies on the Neoma MC-ICP-MS

In this study we utilize an all-faraday cup detector configuration on the Neoma MC-ICP-MS to perform uranium isotope ratio determinations from certified reference materials and a nuclear fuel precursor material via solution and laser ablation based sampling methodologies. The goal in performing these measurements is primarily to demonstrate that the all-faraday cup method can produce highly precise and accurate isotope ratios even at relatively low signal intensity levels while also developing a preliminary understanding of how the complex interplay between different amplifier resistor levels (e.g. 10 11 vs 10 13 Ω) and integration times impacts the precision and accuracy of different types of measurements. Our results show that the faraday cups with 1013 Ω resistors in their amplifier feedback loops can be used to produce accurate and relatively precise isotope ratios for ion beams down to ~5 K cps. However, at the lower end of the signal intensities observed in this study, longer integration times are necessary to mitigate the impact of ion beam instability that can occur during laser ablation based sampling. Despite this potential limitation, the all-faraday cup method is highly versatile as exemplified by the analysis of a collection of uranium reference materials with highly variable uranium isotopic compositions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Improving Volatile Fatty Acid Productivity of Anaerobic Digestion

Typical anaerobic digestion (AD) focusses on complete conversion of waste to biogas (primarily carbon dioxide and methane). However, the intermediate metabolites of the AD process, which includes short- and long-chain volatile fatty acids (VFAs), that could serve as the precursors for useful industrial applications are typically ignored. The goal of this project is to eliminate production of biogas while enhancing the production of the intermediate VFAs. Using a mixed microbial consortium (from rumen sources and waste-water sludge), we have determined the optimal carbon loading (chemical oxygen demand, "COD") and optimal pH, that results in high VFA concentrations from food waste. The best VFA yields were obtained using 15 g COD/L and a pH of 9.0 for this substrate. pH 9 produced over 200% higher VFA titers than the controlled conditions (i.e., ph 7.0) after 35 d of digestion, in comparison to pH 5 that showed - 88% higher titers than the control digestion. As expected, the cumulative biogas production was highest in the pH 7.0 condition, in comparison to pH 5.0 or pH 9.0. We further observed that removal of VFAs using solid-liquid separation technique reduce the inhibitory effects of VFAs, thereby leading to overall improvement in conversion efficiency. 16s rRNA analysis is being carried out to explain and identify the biocatalysts that enable VFA production in these AD cultures. Additional efforts to improve VFA yields via increasing the total solid content, temperature optimizations, VFA removal via electrodialysis, and improving hydrolysis via microaeration will be presented.

anaerobic digestion↗
DOE OSTI2023

Chemical looping conversion of CH4/CO2 to syngas on 5wt.%Ni@Ce0.6Zr0.4O2 catalyst: Impact of dynamic accumulation of surface carbon and oxygen vacancies

Syngas, a combination of carbon monoxide (CO) and hydrogen (H2), is a precursor to many chemicals and fuels, contributing to the billion-dollar global hydrocarbon industry. Chemical looping reforming (CLR) of the greenhouse gases methane (CH4) and carbon dioxide (CO2) allows for energy-efficient production of syngas. 5wt.% nickel (Ni) on ceria-zirconia (5wt%Ni@Ce0.6Zr0.4O2) mixed metal oxide catalyst was investigated here to explore pathways for enhanced syngas production on sustainable earth-abundant transition metal supported catalysts. The role of reduction-oxidation (redox) state of the catalyst, and carbon formation on the catalyst surface during chemical looping is explored to drive superior reaction kinetics, conversions, selectivity, and syngas ratios (H2/CO). The bulk and surface structure of the catalyst, along with carbon deposition features were characterized by electron microscopy, X-Ray diffraction, and ex situ Raman spectroscopy. The dynamic evolution of catalysts under CLR reaction conditions and the intrinsic reaction mechanisms were probed with in situ Raman spectroscopy, in situ Fourier transform spectroscopy, dynamic oxygen storage capacity (DOSC), and the Temporal Analysis of Products (TAP) reactor studies. Intrinsic kinetics of syngas production via CLR was correlated to the redox state of catalyst and the participation of nickel-catalyzed multiwalled carbon nanotube (CNT) growth, allowing enhanced CLR reaction performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

The Kinetics of Aragonite Formation from Solution via Amorphous Calcium Carbonate

Magnesium doped Amorphous Calcium Carbonate was synthesised from precursor solutions containing varying amounts of calcium, magnesium, H2O and D2O. The Mg/Ca ratio in the resultant Amorphous Calcium Carbonate was found to vary linearly with the Mg/Ca ratio in the precursor solution. All samples crystallised as aragonite. No Mg was found in the final aragonite crystals. Changes in the Mg to Ca ratio were found to only marginally effect nucleation rates but strongly effect crystal growth rates. These results are consistent with a dissolution-reprecipitation model for aragonite formation via an Amorphous Calcium Carbonate intermediate.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct Measurement of Small Particle Growth and Aging at the Atmospheric Radiation Measurement Southern Great Plains Observatory Field Campaign Report

Two identical Captive Aerosol Growth and Evolution (CAGE) chambers were operated at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory in the late summer and fall of 2021. The field study was scheduled to begin in spring, 2020, but was delayed because of the pandemic. CAGE chambers are designed to expose particles to an environment that mirrors that of the surroundings with or without a controlled perturbation designed to assess a sensitivity. The analysis here focuses on roughly the last two months of the overall study period during which measurements were almost continuous and when several perturbation experiments were conducted. Though the utility of a dual-chamber system is the ability to measure the influence of a single change on top of ambient conditions, both chambers were initially operated in the same way, with ambient air pulled through the gas exchange channel in both and ammonium sulfate particles injected into both. The similar time-dependent particle growth observed in the chambers for those periods provides confidence in differences observed during the subsequent perturbation experiments. The growth rate of particles in the reference chamber into which only ammonium sulfate particles were injected and for which only ambient air was pulled through were used to describe time-of-day averages. The average growth rate was highest in the evening and in the morning after sunrise and lowest in the late afternoon. The sensitivity of particle growth to secondary aerosol precursor gases was studied by adding them at a controlled rate to the ambient air flow pulled through one of the two chambers. Addition of 5 ppb of α-pinene resulted in an average particle growth rate of 4.4 nm hr -1 , compared with that of just 0.8 nm hr -1 in the reference chamber. The added α-pinene also triggered one new particle formation (NPF) event in the early evening just before sunset and another in the morning just after sunrise. Similarly, addition of 5 ppb of SO 2 to one chamber led to a pair of NPF events and to increased particle growth rate, though unlike the impact of added α-pinene, growth was enhanced only during the daytime when OH concentration is highest. The influence of aerosol liquid water on secondary aerosol formation and particle growth was investigated by injecting ammonium sulfate seed particles into one chamber and potassium sulfate particles into the other. Particles were injected into the two chambers four times over a 1.5-day period. The chamber relative humidity (RH) history during and following each injection was used to determine whether each particle type was crystalline or aqueous. For the case when both particle types remained crystalline throughout the period, they were tracked and for the case when they remained aqueous, the magnitude and time-dependence of the growth of both were almost exactly the same. For the other two cases the ammonium sulfate particles deliquesced upon injection and remained aqueous, while the potassium sulfate particles remained crystalline. For those two cases, the aqueous particles grew substantially faster than did the crystalline particles, providing evidence of the role of aerosol liquid water on secondary aerosol formation and particle growth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Tailored mesoporous structures of lignin-derived nano-carbons for multiple applications

This work uses a one-step KOH activation for lignin precursors to produce ultra-high mesoporous activated carbons (ACs) with an unprecedented combination of the surface area of 3207 m 2 g -1 and mesopore ratio of 76%. The ACs are applied for supercapacitors (SCs) and methylene blue (MB) adsorption. The capacitance of the SCs in the three-electrode system reaches 812.3 F g -1 and demonstrates a remarkable maximum MB adsorption capacity of 1250 mg g -1 . By modifying the process conditions, the mesopore ratio of ACs could be controlled from 10% to 80%. Compared with one-step activation, a two-step method produced microporous carbons with a lower surface area of 1227 m 2 g -1 and a high micropore ratio of 73%. The capacitance of SCs with two-step ACs reached 228.1 F g -1 and the maximum adsorption capacity of 476.19 mg g -1 for MB adsorption. The two-step method limited the surface area but had a higher oxygen surface functionality, benefiting its electrochemical performance. A techno-economic analysis reveals that the one-step KOH activation-based process develops ACs with a minimum selling price of $7648/ton. In conclusion, this work demonstrates tuning the processing-structure-property-performance relationship of lignin-based ACs to make an economically viable domestic carbon source.

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

Influence of Surface Defects on WO 3 Photoelectrodes for Catalyzing Chloride Oxidation in Water

Tungsten oxide (WO 3 ) is an n-type semiconductor due to oxygen vacancies (□ O •• in Kroger-Vink notation) or surface protonation as H x WO 3 . It is one of the few acid-stable oxides under large positive bias, which makes WO 3 ideal for interrogating the mechanism of the chloride oxidation reaction (COR). The large, positive valence band edge of ∼3 eV provides the overpotential necessary to carry out the COR, but the reaction competes with the oxygen-evolution reaction in water. The □ O •• defect density can be controlled by the atmosphere under which the material is annealed, so WO 3 films were prepared by a spin-coating method from an ammonium metatungstate precursor annealed at 500 °C under air, flowing O 2 , and flowing argon. Annealing the films in a flowing O 2 atmosphere hinders the formation of □ O ••, and annealing in Ar leads to greater surface W 6+ , likely due to expelling intercalated H + . The saturated photocurrent density (j ph ) is highest in films with the greatest concentration of W 5+ and greatest concentration of oxide defects: (0.66 mA/cm 2 annealed in air, 0.58 mA/cm 2 annealed in Ar, and 0.49 mA/cm 2 annealed in O 2 , reported at 1.5 V vs Ag/AgCl, pH 3 (before the onset of a dark reaction). The defect concentrations are determined by X-ray photoelectron spectroscopy. In all cases the Faradaic efficiency for the COR is near unity. Finally, we demonstrate that W 5d states can be probed by ligand K-edge X-ray absorption near-edge spectroscopy via pre-edge (Cl 1s → W 5d) transitions, lower in energy than the ligand-centered (Cl 1s → 4p) transition. We use this analysis to show the presence of W─Cl covalent bonds on the WO 3 films post-COR, corroborated by DFT calculations. Furthermore, this result stands in contrast to the commonly assumed mechanistic proposal invoking outer-sphere electron transfer to a physisorbed chloride ion.

Cl K-edge↗
DOE OSTI2021

Structural Characterization of the Reaction and Substrate Specificity Mechanisms of Pathogenic Fungal Acetyl-CoA Synthetases

Acetyl CoA synthetases (ACSs) are Acyl-CoA/NRPS/Luciferase (ANL) superfamily enzymes that couple acetate with CoA to generate acetyl CoA, a key component of central carbon metabolism in eukaryotes and prokaryotes. Normal mammalian cells are not dependent on ACSs, while tumor cells, fungi, and parasites rely on acetate as a precursor for acetyl CoA. Consequently, ACSs have emerged as a potential drug target. As part of a program to develop antifungal ACS inhibitors, we characterized fungal ACSs from five diverse human fungal pathogens using biochemical and structural studies. ACSs catalyze a two-step reaction involving adenylation of acetate followed by thioesterification with CoA. Our structural studies captured each step of these two half-reactions including the acetyl-adenylate intermediate of the first half-reaction in both the adenylation conformation and the thioesterification conformation and thus provide a detailed picture of the reaction mechanism. We also used a systematic series of increasingly larger alkyl adenosine esters as chemical probes to characterize the structural basis of the exquisite ACS specificity for acetate over larger carboxylic acid substrates. Consistent with previous biochemical and genetic data for other enzymes, structures of fungal ACSs with these probes bound show that a key tryptophan residue limits the size of the alkyl binding site and forces larger alkyl chains to adopt high energy conformers, disfavoring their efficient binding. Together, our analysis provides highly detailed structural models for both the reaction mechanism and substrate specificity that should be useful in designing selective inhibitors of eukaryotic ACSs as potential anticancer, antifungal, and antiparasitic drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structure–Transport Relationships of Water–Organic Solvent Co-transport in Carbon Molecular Sieve (CMS) Membranes

We explore the effects of the carbon molecular sieve (CMS) microstructure on the separation performance and transport mechanism of water–organic mixtures. Specifically, we utilize PIM-1 dense films and integrally skinned asymmetric hollow fiber membranes as polymer precursors for the CMS materials. The PIM-1 membranes were pyrolyzed under several different pyrolysis atmospheres (argon, carbon dioxide, and diluted hydrogen gas) and at multiple pyrolysis temperatures. Detailed gas physisorption measurements reveal that membranes pyrolyzed under 4% H 2 and CO 2 had broadened ultramicropore distributions (pore diameter <7 Å) compared to Ar pyrolysis, and pyrolysis under CO 2 increased ultramicropore volume and broadened micropore distributions at increased pyrolysis temperatures. Gravimetric water and p-xylene sorption and diffusion measurements reveal that the PIM-1-derived CMS materials are more hydrophilic than other CMS materials that have been previously studied, which leads to sorption-diffusion estimations showing water-selective permeation. Water permeation in the vapor phase, pervaporation, and liquid-phase hydraulic permeation reveal that the isobaric permeation modes (vapor permeation and pervaporation) are reasonably well predicted by the sorption-diffusion model, whereas the hydraulic permeation mode is significantly underpredicted (>250×). Conversely, the permeation of p-xylene is well predicted by the sorption-diffusion model in all cases. The collection of pore size analysis, vapor sorption and diffusion, and permeation in different modalities creates a picture of a combined transport mechanism in which water–under high transmembrane pressures–permeates via a Poiseuille-style mechanism, whereas p-xylene solutes in the mixture permeate via sorption-diffusion.

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

Prediction of curing kinetics of resorcinol‐added resole phenolic resins using differential scanning calorimetry for the fabrication of carbon/carbon composites

Phenolic resins are commonly used as carbon precursors for the fabrication of carbon/carbon composites due to their high carbon yield and aromatic nature. To decrease curing times, acid catalysts are generally used, but the addition of resorcinol was found to have a similar effect while being incorporated into the resin matrix with no contamination or corrosion issues. In this work, the curing kinetics of pure, 10, 20, and 30 wt% resorcinol-added phenolic resins were investigated through differential scanning calorimetry. Heating rates of 0.5, 1, 2.5, and 5°C min -1 were used with several curing models to predict isothermal curing. Averaged mean absolute error (MAE) for the isoconversional mathematical approaches namely Kissinger–Akahira–Sunose (MAE = 12.9 min), Flynn–Wall–Ozawa (15.8 min), and Vyazovkin (14 min) show that these methods provide the best predictions, attributed to their adoption of an activation energy that depends on the extent of cure (E a (α)). The Kissinger method (MAE = 36 min), which depends only on peak temperature with a constant activation energy assumption, and the data noise sensitive Friedman model (MAE = 1144.7 min) provide the least accurate results. Thermogravimetric analysis revealed that resorcinol decreases the curing times by up to 71% without lowering carbon yield.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Feedstock and Catalyst Impact on Bio-Oil Production and FCC Co-Processing to Fuels

NREL's thermochemical biomass conversion research is focused on ex-situ upgrading of biomass fast-pyrolysis (FP) vapors as an efficient route to completely biogenic pyrolysis-based fuel precursors, fuels, and value-added chemicals depending on catalyst and process conditions. A near term pathway being developed uses these liquids for co-processing with petroleum feedstocks to assess biogenic carbon incorporation in hydrocarbon fuel feedstocks for potential refinery use. In this work, the impact of feedstock and catalyst on catalytic fast pyrolysis oil (CFPO) composition was determined with the oils then assessed for biogenic fuel production via FCC (fluidized catalytic cracking) co-processing. Biomass vapors were generated via fast pyrolysis with destabilizing vapor components (char, inorganics, tar aerosols) removed by hot gas filtration to produce clean vapors more responsive to catalytic upgrading. A Davison Circulating Riser (DCR), a petroleum industry standard for fluidized catalytic cracking (FCC) catalyst evaluation, was coupled to a custom pyrolyzer system designed to produce consistent-composition pyrolysis vapors as feed to the DCR. Pyrolysis vapors, derived from pure hardwood and softwood, were upgraded using commercially available modified zeolite-based catalysts to produce CFPOs. These upgraded oils were analyzed via 31P and 13C NMR spectroscopy, GCxGC-TOF/MS, carbonyl and ultimate analysis (CHNO), and simulated distillation (SIMDIS) to assess both oil chemistry and distillation behavior as they relate to catalyst and feedstock type for producing fungible hydrocarbon product liquids. These exploratory vapor-phase-upgrading results demonstrated the feasibility of producing refinery-compatible hydrocarbon fuel intermediates entirely from biomass-derived fast-pyrolysis vapors using an industry-accepted DCR system for catalytic upgrading. The FCC co-processing results demonstrated the feasibility of using CFPOs with VGO feeds in FCC refinery operations to produce biogenic carbon containing fuels.

biogenic carbon↗
DOE OSTI2020

Direct functionalization of C-H bonds by electrophilic anions

Bond formation between two of the most inert molecules, alkanes and [B12X12]2- (X = Cl, Br), is performed in a two step process. Fragmentation of [B12X12]2- in the gas phase generates highly reactive [B12X11]- ions which spontaneously react with alkanes. The reaction mechanism was investigated using tandem mass spectrometry and gas-phase vibrational spectroscopy combined with electronic structure calculations. This effort revealed the unprecedented and counterintuitive electrophilic substitution of a proton in an alkane by a negatively charged ion resulting in a B-C bond formation. The product is a dianionic [B12X11CnH2n+1]2- species, in which H+ is electrostatically bound to the dianion. High flux ion soft-landing was performed to co-deposit [B12X11]- and complex organic molecules (phthalates) in thin layers on surfaces. Molecular structure analysis of the product films revealed that C-H functionalization by [B12X11]- occured in the presence of other more reactive functional groups. This observation demonstrates the utility of highly reactive fragment ions for defined bond formation processes and may pave the way to the use of gas phase ion chemistry for chemical synthesis in the condensed phase.

Warneke, Jonas↗
DOE OSTI2024

Forming a database to study reversed magnetic shear from the National Spherical Torus eXperiment using machine learning

Achieving a long-lived reversed magnetic shear (RMS) target plasma in the National Spherical Torus eXperiment Upgrade will require developing various sustainment scenarios. To help with the ongoing plasma control efforts, the development of a new analysis for the motional Stark effect (MSE) diagnostic using a machine learning algorithm, namely, MSE-ML, is described. MSE-ML will be used to identify patterns during RMS discharges, some of which suffer magnetohydrodynamic (MHD) events resulting in current redistribution and monotonic q-profiles. A database consisting of q and magnetic shear profiles is being constructed primarily based on the existing National Spherical Torus eXperiment data with equilibrium reconstructions constrained by the magnetic field pitch angle profile measured using the multi-channel MSE diagnostic. An unsupervised k-means clustering of the data is developed to study the RMS formation as a function of time. The initial clustering from the q-profiles shows significant differences in both amplitude and the duration of the RMS period. As a goal, the clustering results that detect and distinguish shots with substantial and sustained RMS are to be used as a preprocessing step in a supervised algorithm to identify the underlying conditions that lead to long-lasting improved confinement with RMS. Another aim of the MSE-ML study is to identify precursors of RMS-destroying MHD events in either derived data such as the q-profile or directly measured data such as the magnetic field pitch angle profile.

Uzun-Kaymak, I. U. (ORCID:0000000276251493)↗
DOE OSTI2026

Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers (Final Technical Report)

This report summarizes the carbon capture research and development conducted by The State University of New York at Buffalo (UB) and GTI Energy (GTI) for award “DE-FE0031969: Direct Air Capture Using Trapped Small Amines in Hierarchical Nanoporous Capsules on Porous Electrospun Fibers” sponsored by the U.S. Department of Energy (DOE). The objective of this project is to develop an innovative sorbent structure of trapped small amines in HNC embedded in PEF for DAC. This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An innovative sorbent structure of trapped small amines in hierarchical nanoporous capsules (HNC) embedded in porous electrospun fibers (PEF) was developed for direct air capture (DAC). This involves tailoring both sorbent and PEF materials to achieve a compact system for DAC with high capacity for CO 2 at concentrations typically available in air and at near ambient conditions. An interfacial polymerization process was developed, which utilized loaded amines inside mesoporous silica and trimesoyl chloride (TMC) dissolved in organic solvents as the precursors, to generate a polyamide (PA) coating layer on mesoporous silica and thus trap amines. Reaction conditions, including TMC concentration, organic solvents, reaction time, etc., for interfacial polymerization were optimized to effectively trap loaded amines, and cyclic heating-cooling operation was conducted to evaluate the coating quality. Larger pore volume mesoporous silica was also synthesized to increase amine loading and thus increase CO 2 capacity. The optimized sorbent material exhibited CO 2 capacity as high as 4.88 mmol/g under humid DAC conditions and negligible loss (<1%) during 10 cyclic heating-cooling operations. The optimized PA-coated sorbent also showed fast adsorption and desorption kinetics, with <20% t1/2 increase compared to uncoated sorbent. PEF fabrication conditions, including organic solvents for dissolving core and shell polymers, voltage, distance from the nozzle to the collection panel, etc. were adjusted to better incorporate HNC. After incorporating the optimized sorbent material into PEF, the structured sorbent had a CO 2 capacity of approximately 4.0 mmol/g under humid DAC conditions, with capacity loss of 0.17% per cycle and t1/2 increase less than 10%. A techno-economic analysis (TEA) for the process design for a DAC system based on our developed sorbent structure of trapped small amines in HNC embedded in PEF was conducted. The process design included process description and major equipment sizing and energy and mass balances in addition to scale-up research results and estimated capture cost. Aspen Adsorption Simulator was used to fit the experimentally measured breakthrough curves and extract equilibrium and kinetic data of the optimized sorbent. Our results indicated that for a DAC plant with CO 2 productivity of 3,000 tonne/year, the levelized cost of CO 2 capture was $\$$612/tonne, with the largest contribution of 44.33% from the fixed operation cost. Increasing CO 2 productivity, while maintaining similar fixed operation cost, is expected to significantly reduce the CO 2 capture cost. A sensitivity study was also conducted to understand the influence of total plant cost, sorbent cost, CO 2 concentration in the feed, sorbent mat lifetime, sorbent regeneration electricity, and adsorption blower pressure drop on the levelized cost of CO 2 capture, revealing a capture cost range of $\$$520-870/tonne.

36 MATERIALS SCIENCE↗
DOE OSTI2020

SAM Enhancements and Model Developments for Molten-Salt-Fueled Reactors

To support the development and utilization of the SAM code for molten-salt-fueled reactor (MSR) safety analysis and licensing, an effort was devoted to enhancing code capabilities and developing reference models for the MSR primary loop. A reference standard problem of a prototypical reactor design is foundational to NRC to verify the adequacy of computer codes and evaluation models for a specific reactor type. A thermo-fluid model of the Molten Salt Reactor Experiment (MSRE) has been developed. The MSRE primary loop model consists of a 2-D core region and external core components in 1-D or 0-D. Both the steady-state and a transient scenario are simulated. The porous medium model is utilized for both the molten salt fluid channels and the moderator matrix in the MSRE core. The use of the porous medium model for the MSRE core is verified with the higher-fidelity simulation results using 1-D representations of the fluid channels and 3-D modeling of core structures. To further enhance SAM multi-scale simulation capabilities for MSRs, a mass transport model is developed and implemented in SAM multi-dimension flow module for modeling of species transport such as delayed neutron precursors in MSRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

High-Rate, Selective Electrosynthesis of Cyclohexanone Oxime via In Situ Generation and Release of Hydroxylamine on Bismuth

Oxime compounds are key industrial intermediates for nylon precursors and commodity chemicals. However, conventional routes rely on multistep reactions and hydroxylamine (NH 2 OH) salts, raising significant safety and sustainability concerns. Although electrosynthesis offers an alternative, oxime formation on d-block transition metals suffers from poor selectivity, as nitrogen oxyanion intermediates bind strongly to the surface and are readily over-reduced to ammonia. Here, we report morphology-controlled p-block bismuth rhombic dodecahedra (Bi RDs) that promote in situ NH 2 OH generation and its desorption into the electrolyte, enabling an electrochemical-chemical decoupled route for cyclohexanone oxime (CHO) synthesis. Bi RDs deliver nearly 100% Faradaic efficiency (FE) at −0.5 V vs. RHE and a yield of 1.4 mmol h –1 cm –2 at −0.9 V vs. RHE in an H-cell, while maintaining a CHO selectivity of nearly 100% at 100 mA cm –2 in a flow cell. Under identical conditions, d-block electrodes (Cu, Pd, Ag) show FE below 30%. Density functional theory calculations reveal that Bi 6p orbital-derived surface states weaken intermediate binding and facilitate NH 2 OH desorption, suppressing over-reduction. Kinetic analysis, post-addition trapping experiments, and in situ ATR-FTIR and Raman spectroscopy suggest the following reaction mechanism: NH 2 OH is selectively generated at the electrode surface, released as a freely diffusing intermediate, and undergoes homogeneous condensation with cyclohexanone in the bulk electrolyte, bypassing the surface-confined Langmuir–Hinshelwood pathway. These findings demonstrate that regulating intermediate desorption through p-block orbital chemistry provides a general strategy for achieving high selectivity in electro-organic nitrogen synthesis.

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

NRC Multiphysics Analysis Capability Deployment FY21: Part 3

This report details the progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Support for Advanced Non-Light Water Reactors.” The deliverables completed for this report are: Deliverable 1c: the capability to model gas mixtures was added to Pronghorn. A test problem mimicking the conditions achieved in a depressurized loss of forced cooling (DLOFC) event was solved with both RELAP-5 and Pronghorn. Pronghorn employed a finite vol ume method with the Kurganov-Tadmor discretization. The comparison between the mass fraction spatial profiles computed with RELAP-5 and Pronghorn clearly shows the presence of numerical artifacts (i.e., overly diffusive behavior at low Mach numbers). We confirmed that the problem disappears at higher Mach numbers. We recommend future work on the implementation of a low Mach finite volume formulation to better treat low Mach number problems. Deliverable 2a: we demonstrated two approaches to model the radiation/conduction/natural convection heat transfer across a stagnant gas for the PBMR-400 design using Pronghorn. The first approach is based on the net radiation method, which relies on the computation of view factors with the Multiphysics Object-Oriented Simulation Environment (MOOSE) ray tracing capability. The second method is a traditional thermal resistance approach. The test problems include both 2D and 3D geometries. In all cases, the results show very good agreement during a DLOFC transient. This confirms that the faster thermal resistance method produces solutions that are equivalent to the net radiation method for this geometry. Deliverable 3d: we demonstrated the use of the advection kernel for the delayed neutron precursor equation in Griffin with a 2D MSFR model. The results appear physical but further verification is recommended. We also recommend the addition of conjugate heat transfer to compute the temperatures and model the thermomechanic behavior of the reflectors and other structures. Significant memory and performance issues were encountered in the 3D axisymmetric model. Future work is recommended in this area. Task 8g: this task allows multidimensional MOOSE applications to be coupled to system codes (RELAP-7 and SAM). We implemented a faster multiphysics iteration coupling algorithm, which provides an overall 6× acceleration of the 3D-1D coupling of the core multidi- mensional fluid flow solver and the 1D primary and secondary loop model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Tracking seasonal variability in plant traits from spaceborne PRISMA and NEON AOP across forest types and ecoregions

Plant traits serve as critical indicators of how plants adapt to environmental changes and influence ecosystem functions. While airborne hyperspectral remote sensing effectively maps plant traits through detailed reflectance properties, it is limited by cost and scale, making large-scale and temporal studies challenging. The recently launched spaceborne hyperspectral imager, PRecursore IperSpettrale della Missione Applicativa (PRISMA), offers frequent, large scale and high-fidelity observations on a spatial resolution of 30 m and a revisit time of around 29 days, making it suitable for large-scale seasonal trait mapping. However, their potential remains largely unexplored. This study developed a multi-stage framework by leveraging the PRISMA spaceborne hyperspectral data and National Ecological Observatory Network (NEON) Airborne Observation Platform (AOP) hyperspectral data to investigate the seasonal dynamics of four key plant traits — chlorophyll content, carotenoid content, equivalent water thickness, and nitrogen content — across eleven NEON sites representing diverse forest types and ecoregions in the contiguous U.S. Our results demonstrated that PRISMA hyperspectral data can reliably track seasonal variability in plant traits, achieving overall R 2 values ranging from 0.78 to 0.88 and normalized root mean square error (NRMSE) values ranging from 5.4% to 8.4% for the four traits. Seasonal patterns revealed bell-shaped trajectories for chlorophyll and carotenoids, while equivalent water thickness decreased steadily across most sites, driven by structural changes during leaf maturation and senescence. Nitrogen content exhibited less pronounced seasonal variation but followed expected nutrient resorption patterns. Analysis of environmental drivers showed that seasonal variability is primarily controlled by solar radiation and day length in northern sites, vapor pressure in semi-arid regions, and temperature in mid-southeastern sites. Spatial variability, meanwhile, was primarily driven by soil properties, particularly during the peak growing season. However, the influence of soil variables slightly declines toward the end of the season at several sites, as climatic factors become more prominent. This study highlights the capability of PRISMA, and potentially other similar spaceborne hyperspectral data for large-scale, time-series plant trait mapping and provides valuable insights into the interactions between plant traits and environmental factors. In conclusion, these findings contribute to advancing our understanding of plant functional ecology and improving predictions of ecosystem responses to environmental changes.

Environmental drivers↗