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DOE OSTI2025

Soft X-ray Emission Spectroscopy of Phosphorus Compounds for Energy Conversion and Storage

Phosphorus (P) is a ubiquitous component of materials for energy conversion and storage. Despite the effectiveness of soft X-ray emission spectroscopy (XES) to characterize these complex materials, XES studies of P-containing compounds are still largely missing. In this investigation, the electronic structure and XES signatures from the P L 2,3 -edge are probed for nine solid-state P-containing compounds characterized by various oxidation states and chemical environments: GaP (3−) , InP (3−) , red-P (0) , H 3 P (3+) O 3 , Na 2 H 2 P 2 (4+) O 6 , H 3 P (5+) O 4 , KH 2 P (5+) O 4 , Na 2 HP (5+) O 4 , and InP (5+) O 4 . The XES spectrum of each material exhibits distinct spectral fingerprints, which provide a robust basis for the speciation of complex P-containing samples. Density functional theory calculations shed light on the electronic structure of selected materials and particularly on the effect of phosphorus-oxygen hybridization. This study provides a comprehensive understanding of P L 2,3 XES spectral fingerprints across a wide range of oxidation states and chemical environments. These data sets and insights pave the way for dedicated future work, such as in situ and operando investigations of P-containing compounds in energy-related applications, where speciation of P compounds is needed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Heterogeneous Fe-N-C Catalyst for Aerobic Dehydrogenation of Hydrazones to Diazo Compounds Used for Carbene Transfer

Organic diazo compounds are versatile reagents in chemical synthesis and would benefit from improved synthetic accessibility, especially for larger scale applications. Here, we report a mild method for the synthesis of diazo compounds from hydrazones using a heterogeneous Fe-N-C catalyst, which has Fe ions dispersed within a graphitic nitrogen-doped carbon support. The reactions proceed readily at room temperature using O 2 (1 atm) as the oxidant. Aryl diazoesters, ketones, and amides are accessible, in addition to less stable diaryl diazo compounds. Initial-rate data show that the Fe-N-C catalyst achieves faster rates than a heterogeneous Pt/C catalyst. The oxidative dehydrogenation of hydrazones may be performed in tandem with Rh-catalyzed enantioselective C–H insertion and cyclopropanation of alkenes, without requiring isolation of the diazo intermediate. Furthermore, this sequence is showcased by using a flow reactor for continuous synthesis of diazo compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Compound Mesoscale Convective Systems and Low‐Pressure Systems in Tropical Monsoon Regions: Assessing Their Meteorology and Precipitation

Mesoscale convective systems (MCS) and low-pressure systems (LPS) are both strongly associated with precipitation across the regions where they occur, particularly within global monsoon systems; however, their co-occurrence and its relationship to precipitation have not been systematically examined. Here, we use LPS and MCS trackers to detect compound MCS and LPS events in five monsoon regions and assess the association of this co-occurrence with anomalies of winds, precipitation, and other atmospheric variables. Additionally, we investigate the spatial distribution of precipitating MCS and LPS events. Our results show that most (∼60%) MCS and LPS co-occurrences are located in the lower latitudes, where they contribute up to 40% of annual precipitation. We find that compound events generally produce more extreme precipitation than MCS-only or LPS-only events. Furthermore, our assessment of the synoptic and mesoscale composites reveals that the underlying dynamics of compound events exhibit anomalously positive convective available potential energy and an anomalously low-pressure within the location of the event. In terms of the synoptic environment of the features, the compound MCS and LPS events are associated with inverted troughs in three out of five monsoon locations assessed.

Environmental sciences↗

DOE OSTI2026

Machine-learning guided search for phonon-mediated superconductivity in boron and carbon compounds

We present a workflow that iteratively combines ab-initio calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter of which have been largely overlooked in previous studies. Electron-phonon coupling (EPC) properties and critical temperature (T c ) of 417 boron, carbon, and borocarbide compounds have been calculated with density functional perturbation theory (DFPT) and isotropic Eliashberg approximation. Our study addresses T c convergence of Brillouin zone sampling with an ansatz test, stabilizing imaginary phonon modes for significant EPC contributions, and comparing the performance of two ML models, especially when including compounds of dynamical instability. We predict a few promising superconducting compounds with formation energy just above the ground state convex hull, such as Ca 5 B 3 N 6 (35 K), TaNbC 2 (28.4 K), Nb 3 B 3 C (16.4 K), Y 2 B 3 C 2 (4.0 K), Pd 3 CaB (7.0 K), MoRuB 2 (15.6 K), RuVB 2 (15.0 K), RuSc 3 C 4 (6.6 K) among others.

Nepal, Niraj K. [Ames Laboratory (AMES), Ames, IA ↗

DOE OSTI2025

Synthesis challenges, thermodynamic stability, and growth kinetics of La–Si–P ternary compounds

Although many new compounds have been recently predicted with the help of machine learning, the successful experimental synthesis of these compounds remains challenging. Computational insights about the thermodynamic stability and phase formation kinetics among the ground state and competing metastable phases are highly desirable to rationalize and attempt to overcome synthesis challenges experimentally. In this work, we explore synthetic challenges within ternary La–Si–P compounds through feedback between experimental and computational studies. We discuss the experimental challenges in forming three computationally predicted ternary phases (La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ). To understand the synthetic challenges, we performed molecular dynamics (MD) simulations using an accurate and efficient artificial neural network machine learning (ANN-ML) interatomic potential. We study the phase stability and formation kinetics of these ternary phases in relation to the reported and synthesized La 2 SiP 4 phase. While the growth of the La 2 SiP 4 phase can be reproduced by our MD simulation, our results indicate that the rapid formation of a Si-substituted LaP crystalline phase is a major barrier to the synthesis of the predicted La 2 SiP, La 5 SiP 3 , and La 2 SiP 3 ternary compounds, agreeing well with experimental observations. Our simulations also suggest that there is a narrow temperature window in which the La 2 SiP 3 phase can be grown from the solid–liquid interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Machine learning assisted search for Fe–Co–C ternary compounds with high magnetic anisotropy

We employ a machine learning (ML)-guided framework to explore rare earth free magnetic materials, specifically focusing on Fe–Co–C ternary compounds for potential use in permanent magnets. Utilizing a specifically trained crystal graph convolutional neural network model, we efficiently screen a vast space of nearly a million substitutional structures to select 620 promising structures for further investigation by first-principles calculation. We predict five low-energy metastable Fe–Co–C compounds with formation energy less than 150 meV/atom above the convex hull. These compounds exhibit high magnetization (Js > 1.0 T) and significant magnetic anisotropy (K1 > 1.0 MJ/m3), making them promising candidates for permanent magnet applications. The phonon calculations indicate these compounds are dynamically stable. Our ML-guided framework demonstrates the utility of rapidly identifying novel materials with tailored magnetic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Defining the Antitumor Mechanism of Action of a Clinical-stage Compound as a Selective Degrader of the Nuclear Pore Complex

Cancer cells are acutely dependent on nuclear transport due to elevated transcriptional activity, suggesting an unrealized opportunity for selective therapeutic inhibition of the nuclear pore complex (NPC). Through large-scale phenotypic profiling of cancer cell lines, genome-scale functional genomic modifier screens, and mass spectrometry–based proteomics, we discovered that the clinical drug PRLX-93936 is a molecular glue that binds and reprograms the TRIM21 ubiquitin ligase to degrade the NPC. Upon compound-induced TRIM21 recruitment, the nuclear pore is ubiquitylated and degraded, resulting in the loss of short-lived cytoplasmic mRNA transcripts and the induction of cancer cell apoptosis. Direct compound binding to TRIM21 was confirmed via surface plasmon resonance and X-ray crystallography, whereas compound-induced TRIM21–nucleoporin complex formation was demonstrated through multiple orthogonal approaches in cells and in vitro. Phenotype-guided optimization yielded compounds with 10-fold greater potency and drug-like properties, along with robust pharmacokinetics and efficacy against pancreatic cancer xenografts and patient-derived organoids.

Yuan, Linjie [Stanford School of Medicine, CA (Uni↗

DOE OSTI2025

Genetic tools for engineering Zymomonas mobilis , Cereibacter sphaeroides and Novosphingobium aromaticivorans to improve production of bioenergy compounds

Limited genetic tools for non-model bacteria are one of the limiting factors for genetic studies. This review compiles genetic tools used for three non-model alpha-proteobacteria, such as Zymomonas mobilis, Cereibacter (Rhodobacter) sphaeroides, and Novosphingobium aromaticivorans, which hold significant potential to produce industrially essential bioenergy compounds due to their distinctive metabolic pathways and resilience in extreme environments. Each of these strains has a unique genetic profile that enables them to efficiently carry out key reactions relevant to producing bioenergy compounds, such as converting sugars into bioenergy compounds and breaking down lignotoxins. Genetic tools can further optimize these strains for enhanced bioenergy compound production. This review explores the metabolic advantages of these organisms. It highlights the available array of genetic toolkits that can be shared among them to unlock their full potential for sustainable biofuel production.

Biofuel↗

DOE OSTI2024

Novel Microbial Routes to Synthesize Industrially Significant Precursor Compounds

Ethylene is the most widely employed organic precursor compound in industry. The potential to impact ethylene formation via recently discovered microbial processes is tenable using plentiful CO2 feedstocks. The overall long-term objective of this project was to develop an industrially compatible microbial process to synthesize ethylene in high yields. The key objective of this project was to fully define and initially characterized a recently discovered and genetically regulated anaerobic pathway to produce high levels of ethylene called the Dihydroxyacetone Phosphate - Ethylene Pathway in phototrophic bacteria. This was addressed through the following specific aims: 1. Fully probe the catalytic potential of all enzymes of the DHAP ethylene pathway and determine the regulatory mechanism of DHAP-ethylene pathway gene expression. 2. Discover effective and active ethylene enzymes encoded in cultured and uncultured organisms from anoxic environments. 3.Model the thermodynamics and kinetics of ethylene synthetic pathways to guide engineering efforts in integrating best performing DHAP-ethylene pathway enzymes into model bacteria chassis for enhance ethylene yields. Through this project we discovered the initially missing genetic and enzyme component of the DHAP-ethylene pathway that directly synthesized ethylene and other important industrial compounds like methane and ethane from specific substrates. We uncovered and partially characterized a nitrogenase-like reductase that functions in DHAP-ethylene pathway specifically and in methionine synthesis in general. This nitrogenase-like system is called the Methylthio-Alkane Reductase (MAR) for its ability to cleave volatile organic sulfur compounds into methanethiol (CH3-SH) for methionine synthesis and a hydrocarbon byproduct. Key to the DHAP-ethylene pathway, MAR is the essential enzyme that cleaves 2-methylthioethanol (CH3-S-CH2-CH2-OH) into ethylene. Coordinately, we uncovered that the MAR genes and genes associated with conversion of methanethiol (CH3-SH) to methionine are under genetic control of a LysR Type Transcriptional Regulator called SalR, whose activity is dependent upon the amount of sulfate available to the cell. When sulfate as the preferred sulfur source for cell growth drops below 200 micromolar, SalR become active for expressing the MAR and methionine biosynthesis genes to enable the cell to grow from volatile organic sulfur compounds and make ethylene. Metabolic thermos-kinetic modeling revealed that these MAR reactions for ethylene and other hydrocarbon production are highly thermodynamically favorable and are one of the largest driving forces for ethylene production by the DHAP-ethylene pathway for high ethylene yields. Modeling also indicated that a key aldolase and to a lesser extent an isomerase of the DHAP-ethylene pathway for production of the ethylene precursor, 2-methylthioethanol, also would increase ethylene yields. Through metagenomic mining and gene synthesis by the JGI DNA synthesis program, over 500 aldolase and isomerase homologs were synthesized and screened. From this, variants were uncovered with substantially higher activity that increased ethylene yields 5-fold via the aldolase reaction and 1.5-fold via the isomerase reaction. Each of these elements that increase ethylene production were integrated together via plasmid under appropriate gene promoter elements in the phototrophic bacterium, Rhodospirillum rubrum, resulting in at least 3 orders of magnitude increase in ethylene yield from carbon dioxide feedstock.

10 SYNTHETIC FUELS↗

DOE OSTI2024

Object-oriented analysis as a foundation for building climate storylines of compounding short-term drought and crop heat stress

Introduction: Crops are vulnerable to precipitation and heat extremes during late spring through summer. Methods: We analyzed for a north-central U.S. region short-term drought and agricultural heat stress during April-May-June-July. We used the 4-km Parameter Elevation Regression on Independent Slopes Model (PRISM) for observations, aggregated to a 25-km grid, and two 25-km Regional Climate Model version 4 (RegCM4) simulns used either GFDL- or MPI-GCM boundary conditions. We chose 1981-2000 as our contemporary time period, and 2041- 2060 as our scenario time period, which used the Representative Concentration Pathway 8.5 emissions scenario. We used object-oriented analysis to identify events of interest in observations and simulations by identifying objects in a space-time domain that meet specified criteria, such as exceeding a heat-stress temperature threshold. The event diagnosis allowed analysis of compound events, occurring when temperature and drought objects overlap. Results: Identified objects yielded events that can undermine agricultural productivity and which are thus relevant to decision makers, making them building blocks for possible climate storylines. The observations and simulations showed similar spatial distributions of event frequencies across the analysis region. However, the simulations attained this distribution by having fewer events that tend to cover larger areas compared to observed events, suggesting that the effective resolution of the simulations was coarser than their 25-km grids. Short-term drought frequency increased and heat-stress frequency decreased in transitioning to the scenario climate. When compounding occurred heat-stress events generally preceded the short-term drought events. The overlapping, compound events tended to be more extreme compared to non-overlapping events of either type. Discussion: The information yielded projected changes in these agriculturally motivated events. One prominent conditional behavior emerging from the work was that a heat-stress event should be a warning to watch for potential drought, as both could compound each other to more intense levels.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1971

High-resolution mass spectrometry of nitrogenous compounds of the Colorado Green River formation oil shale.

Basic nitrogenous compounds isolated from extracts of Green River Formation oil shale were analyzed. The major homologous constituents found were the compositional types - namely, quinolines, tetrahydrequinolines with minor amounts of pyridines and indoles series and traces of more aromatized nitrogen compounds. These results are correlated with nitrogen compounds isolated from Green River Formation retort oil and are a survey of the unaltered nitrogen compounds indigeneous to the shale.

Simoneit, B. R.↗

NASA NTRS1973

Friction, wear, and thermal stability studies of some organotin and organosilicon compounds

Thermal decomposition temperatures were determined for a number of organotin and organosilicon compounds. A ball-on-disk sliding friction apparatus was used to determine the friction and wear characteristics of two representative compounds, (1) 3-tri-n-butylstannyl (diphenyl) and (2) 3-tri-n-butylsilyl (diphenyl). Friction and wear test conditions included a 1-kg load, 25 to 225 C disk temperatures, and a dry air atmosphere. The tin and silicon compounds yielded friction and wear results either lower than or similar to those obtained with a polyphenyl ether and a C-ether. The maximum thermal decomposition temperatures obtained in the silicon and tin series were 358 and 297 C, respectively. Increasing the steric hindrance around the silicon or tin atoms increased the thermal stability. Future work with these compounds will emphasize their use as antiwear additives rather than base fluids.

Jones, W. R., Jr.↗

NASA NTRS1973

Precise measurement of charged defects in III-V compounds (supplement 2)

Experimental methods and related theory which will permit the measurement of low concentrations of vacancies and other defects in III-V compound semiconductors are discussed. Once the nature of these defects has been determined, this information can be incorporated into a transport theory for devices constructed from these materials, and experiments conducted to test the theory. The vacancies and other defects in the III-V compounds are detected by measurement of the nuclear magnetic resonance (NMR) line width. Most of the III-V compounds have at least one isotope with a nuclear quadrupole moment. In a crystal with a cubic crystal field (characteristic of most III-V compounds) there is no quadrupole splitting of the Zeeman resonance line. However, a defect removes the cubic symmetry locally and causes splitting which result in a change of the NMR width. This change can be used to detect the presence of vacancies.

Soest, J. F.↗

NASA NTRS1974

Microwave spectra of some sulfur and nitrogen compounds

A computer-controlled microwave spectrometer was used to catalog reference spectra for chemical analysis. The apparatus, software, and experimental procedures are described. Tables of absorption frequencies, peak absorption coefficients, and integrated intensities are included for 13 sulfur compounds, 14 nitrogen compounds, and 1 compound containing both sulfur and nitrogen. The frequency range covered was 26,500 to 40,000 MHz for most compounds and 18,000 to 40,000 MHz for some.

White, W. F.↗

NASA NTRS1974

New reactions of paraformaldehyde and formaldehyde with inorganic compounds

Both paraformaldehyde and formaldehyde undergo reactions in the presence of several inorganic compounds to generate a variety of interesting organic products that can be important in chemical evolutionary processes. Some examples are acrolein, acetaldehyde, methyl formate, methanol, glycolaldehyde and formic acid. The organic compounds are produced at temperatures as low as 56 C and in high yield (up to 75%). The quantity produced depends principally on the nature of the inorganic compound, the ratio of the inorganic compound to paraformaldehyde, temperature and reaction time. The percent distribution of product depends on some of the foregoing factors.

Becker, R. S.↗

NASA NTRS1976

Preliminary Evaluation of a Turbine/Rotary Combustion Compound Engine for a Subsonic Transport

The fuel consumption of a modern compound engine with that of an advanced high pressure ratio turbofan was compared. The compound engine was derived from a turbofan engine by replacing the combustor with a rotary combustion (RC) engine. A number of boost pressure ratios and compression ratios were examined. Cooling of the RC engine was accomplished by heat exchanging to the fan duct. Performance was estimated with an Otto-cycle for two levels of energy lost to cooling. The effects of added complexity on cost and maintainability were not examined and the comparison was solely in terms of cruise performance and weight. Assuming a 25 percent Otto-cycle cooling loss (representative of current experience), the best compound engine gave a 1.2 percent improvement in cruise. Engine weight increased by 23 percent. For a 10 percent Otto-cycle cooling loss (representing advanced insulation/high temperature materials technology), a compound engine with a boost PR of 10 and a compression ratio of 10 gave an 8.1 percent lower cruise than the reference turbofan.

Civinskas, K. C.↗

NASA NTRS1977

Diterpenoid compounds and other lipids in deep-sea sediments and their geochemical significance

Cyclic diterpenoid compounds have been found by various investigators in the geosphere (e.g., fossil resins, coals, soil, shale, and deep-sea sediments). These compounds occur in significant amounts only in higher plants and are therefore potential markers of terrigenous plant lipids. Diterpenoids with the abietane skeleton (mainly dehydroabietic acid) have been identified in the lipids of sediment samples from the northeast Pacific Ocean, Black Sea, and North Atlantic Ocean. The presence of these resin-derived compounds was correlated with the terrigenous clay components and with the presence of pollen. The presence of polycyclic diterpenoids was also correlated with the distribution patterns and inferred sources of other sediment lipid constituents. Potamic transport, followed by turbidite redistribution, is the probable input mechanism of these resin-derived compounds to the deep-sea sediments. These diterpenoids appear to be excellent biological markers of resinous higher plants.

Simoneit, B. R. T.↗

NASA NTRS1979

The effects of ultraviolet light on the degradation of organic compounds - A possible explanation for the absence of organic matter on Mars

The analysis of the top layer of the Martian regolith at the two Viking landing sites did not reveal any indigenous organic compounds. However, the existence of such compounds at deeper layers cannot be ruled out. Cosmochemical considerations indicate various potential sources for organic matter on Mars, such as comets and meteorites. The study tested the stability of a sample of the Murchison meteorite and various organic substances which have been detected in carbonaceous chondrites, such as glycine, adenine and naphthalene, to the action of ultraviolet light. The compounds were adsorbed on powdered quartz and on California desert soil and were irradiated in the presence or absence of oxygen. The organic content, before and after irradiation, was measured by carbon elementary analysis, UV-absorption, amino acid analysis or pyrolysis-gas chromatography-mass spectrometry. In the absence of oxygen, adenine and glycine appear to be stable over the given part of irradiation. A definite degradation was noticed in the case of naphtalene and the Murchison meteorite. In the presence of oxygen in amounts comparable to those on Mars all compounds were degraded. The degree of degradation was influenced by the irradiation time, temperature and oxygen content.

Oro, J.↗