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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Data for Yield from Iowa’s first commercial miscanthus fields: implications of spatial variability for productivity and sustainability beyond research plots

This dataset contains biomass yield measurements and associated vegetation index data collected from commercial Miscanthus × giganteus fields in eastern Iowa during the 2022–2023 growing seasons. The data support the analyses presented in the article: “Yield From Iowa's First Commercial Miscanthus Fields: Implications of Spatial Variability for Productivity and Sustainability Beyond Research Plots.” We collected 105 ground-truth biomass samples from four mature commercial fields (>4 years old) covering 92.81 ha. Samples were taken from 3 m² quadrats that were hand-harvested in alignment with commercial harvest timing. Stem biomass (excluding leaves) was weighed, moisture-corrected, and converted to dry-matter yield expressed in Mg DM ha⁻¹. Sampling locations were selected to capture spatial variability visible in aerial imagery and were recorded using RTK GPS. Each biomass observation was paired with vegetation indices derived from high-resolution PlanetScope satellite imagery (3 m resolution). Images were acquired throughout the growing season, and indices were calculated to evaluate their ability to predict end-of-season biomass yield. Statistical and machine learning approaches were used to identify key predictors, and a linear regression model based on end-of-July Green Normalized Difference Vegetation Index (GNDVI) was developed and evaluated. This repository includes the data used in that modeling workflow. Management practices, economic data, full imagery time series, and additional methodological details are described in the associated publication and are not included here. The dataset consists of three comma-separated value (CSV) files: 1. Combine_Groundtruth_Yield_VI_22_23.csv This file contains ground-truth biomass yield measurements and associated key vegetation index values collected during the 2022 and 2023 growing seasons. Rows: 105 observations Columns: Year — Year of observation (2022 or 2023) Field — Field location identifier Sample_number — Unique sample identifier GNDVI_End_Jul — Green Normalized Difference Vegetation Index calculated at end of July GNDVI_End_Aug — Green Normalized Difference Vegetation Index calculated at end of August NDRE_End_Aug — Normalized Difference Red Edge index calculated at end of August Biomass_Stem_Yield_MgDM/ha — Measured stem biomass yield (megagrams dry matter per hectare) 2. trainData_GNDVI.csv This file contains the subset of observations used to train the predictive relationship between July GNDVI and biomass yield. Rows: 76 observations Columns: Unnamed: 0 — Row index retained from the original data processing workflow GNDVI_End_Jul — GNDVI at end of July Stem_Yield_MgDM/ha — Observed stem biomass yield (Mg DM ha⁻¹) 3. testData_GNDVI.csv This file contains the test dataset used to evaluate model performance. Rows: 29 observations Columns: Unnamed: 0 — Row index retained from the original data processing workflow GNDVI_End_Jul — GNDVI at end of July Predicted_Yield_MgDM/ha — Model-predicted stem biomass yield (Mg DM ha⁻¹) Observed_Yield_MgDM/ha — Measured stem biomass yield (Mg DM ha⁻¹)

Potential yield, yield gap, in-field management, y↗
DOE OSTI2026

Optimal Pathways from Alternative Carbon Feedstocks to Organic Commodity Chemicals

The use of biogenic and waste feedstocks is a promising strategy to improve the chemical sector's supply chain resiliency and carbon intensity. To help inform research efforts that transform these feedstocks into industrial chemicals, we used a systematic analysis framework to consistently evaluate the economics and environmental impacts of >200 alternative production pathways for 51 organic commodity chemicals in the United States under an optimistic future scenario that reflects the potential upper bounds of process scalability, energy availability, and carbon uptake. Lower-impact and lower-cost alternative pathways were identified for all but three chemicals, with 75% using thermochemical routes and half leveraging existing manufacturing infrastructure. Scenario analysis shows that the ranking of these pathways for half of the assessed chemicals is particularly sensitive to carbon uptake assumptions and criteria prioritization (i.e., cost only, environmental impact only, or both), with changes in electricity grid mix, hydrogen source, and underlying mass and energy flow data proving less influential. Implementing alternative pathways for just 11 chemicals could support a transition to net-zero greenhouse gas emissions from chemical production by 2050, with 11% lower cost than business as usual, similar water requirements, quadrupled electricity demand, and the use of most available woody biomass. These findings provide an exploratory guide toward a future chemical industry that harnesses alternative feedstocks.

09 BIOMASS FUELS↗
DOE OSTI2020

AGR-2 Compact 6-4-1 Post-Irradiation Examination Results

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program was established to perform research and development on tristructural isotropic (TRISO)-coated particle fuel to support deployment of a high-temperature gas-cooled reactor (HTGR). The work continues as part of the Advanced Reactor Technologies (ART) TRISO Fuel Program. The overarching goal of the program is to provide a baseline fuel qualification data set to support licensing and operation of an HTGR. To achieve these goals, the program includes the elements of fuel fabrication, irradiation, post-irradiation examination (PIE) and safety/heating testing, fuel performance modeling, and fission product transport (INL 2017). Several fuel irradiation experiments have been performed at the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL), and additional irradiations are planned. These experiments are intended to provide data on fuel performance under irradiation, support fuel fabrication process development, qualify fuel for operating and accident conditions, provide irradiated fuel for accident testing, and support development of fuel performance and fission product transport models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Developing Fluorescence-Based Sensors to Support Rare Earth Element Separation

Rare earth elements (REEs) are essential to most renewable energy technologies. Unfortunately, as we transition to sustainable energy production, the demand for REEs is rapidly growing well beyond current rates of production. As a result, novel means of efficient, scalable, and easily adaptable methods for processing primary and recycle feedstocks are needed. Development and integration of sensors for highly selective in-line monitoring can support more efficient design and testing of such novel separation processes, as well as more cost-effective deployment of those separation flowsheets. Work here will explore the application of fluorescence spectroscopy, a highly sensitive and selective technique, to quantify multiple lanthanides in complex mixtures including known interferents or quenching agents. Results include identification of the optimal excitation wavelength and the limit of detection of various rare earth elements as well as the performance of data-science-based quantification approaches in streams where “unknowns” are present. Overall, the data science tools in conjunction with optical sensor data were able to quantify analytes in the presence of other lanthanides which can be anticipated in the actual industrial stream. Here we include characterization of lanthanides in a microfluidic device similar to those used in new process development. This study demonstrates the capability of utilizing fluorescence spectroscopy to quantify analytes in a complicated solution matrix, suggesting this is a successful approach for in-line monitoring to optimize the separation efficiency in an industrial stream.

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

Addressing tokens dynamic generation, propagation, storage and renewal to secure the GlideinWMS pilot based jobs and system

GlideinWMS has been one of the first middleware in the WLCG community to transition from X.509 to support also tokens. The first step was to get from the prototype in 2019 to using tokens in production in 2022. This paper will present the challenges introduced by the wider adoption of tokens and the evolution plans for securing the pilot infrastructure of GlideinWMS and supporting the new requirements. In the last couple of years, the GlideinWMS team supported the migration to tokens of experiments and resources. Inadequate support in the current infrastructure, more stringent requirements, and the higher spatial and temporal granularity forced GlideinWMS to revisit once more how credentials are generated, used, and propagated. The new credential modules have been designed to be used in multiple systems (GWMS, HC) and use a model where credentials have type, purpose, and different flows. Credentials are dynamically generated in order to customize the duration and limit the scope to the targeted resource. This allows to enforce the least privilege principle. Finally, we also considered adding credential storage, renewal, and invalidation mechanisms within the GlideinWMS infrastructure to serve better the experiments’ needs.

Mambelli, Marco↗
DOE OSTI2025

Addressing tokens dynamic generation, propagation, storage and renewal to secure the GlideinWMS pilot based jobs and system

GlideinWMS has been one of the first middleware in the WLCG community to transition from X.509 to support also tokens. The first step was to get from the prototype in 2019 to using tokens in production in 2022. This paper will present the challenges introduced by the wider adoption of tokens and the evolution plans for securing the pilot infrastructure of GlideinWMS and supporting the new requirements. In the last couple of years, the GlideinWMS team supported the migration of experiments and resources to tokens. Inadequate support in the current infrastructure, more stringent requirements, and the higher spatial and temporal granularity forced GlideinWMS to revisit once more how credentials are generated, used, and propagated. The new credential modules have been designed to be used in multiple systems (GlideinWMS, HEPCloud) and use a model where credentials have type, purpose, and different flows. Credentials are dynamically generated in order to customize the duration and limit the scope to the targeted resource. This allows to enforce the least privilege principle. Finally, we also considered adding credential storage, renewal, and invalidation mechanisms within the GlideinWMS infrastructure to better serve the experiments' needs.

Coimbra, Bruno Moreira [Fermilab] (ORCID:000900022↗
DOE OSTI2020

Economizing on Precious Metals in Three‐Way Catalysts: Thermally Stable and Highly Active Single‐Atom Rhodium on Ceria for NO Abatement under Dry and Industrially Relevant Conditions**

Abstract We show for the first time that atomically dispersed Rh cations on ceria, prepared by a high‐temperature atom‐trapping synthesis, are the active species for the (CO+NO) reaction. This provides a direct link with the organometallic homogeneous Rh I complexes capable of catalyzing the dry (CO+NO) reaction. The thermally stable Rh cations in 0.1 wt % Rh 1 /CeO 2 achieve full NO conversion with a turn‐over‐frequency (TOF) of around 330 h −1 per Rh atom at 120 °C. Under dry conditions, the main product above 100 °C is N 2 with N 2 O being the minor product. The presence of water promotes low‐temperature activity of 0.1 wt % Rh 1 /CeO 2 . In the wet stream, ammonia and nitrogen are the main products above 120 °C. The uniformity of Rh ions on the support, allows us to detect the intermediates of (CO+NO) reaction via IR measurements on Rh cations on zeolite and ceria. We also show that NH 3 formation correlates with the water gas shift (WGS) activity of the material and detect the formation of Rh hydride species spectroscopically.

Khivantsev, Konstantin↗
DOE OSTI2022

Upcycling disposable face masks into fuel range iso-alkanes through hydropyrolysis coupled with vapor-phase hydrocracking

The COVID-19 pandemic has resulted in an alarming accumulation of plastic waste. Herein, an integrated hydropyrolysis and hydrocracking process was performed to upcycle disposable masks into fuel-range iso-alkanes over carbon supported ruthenium (Ru/C). Experimental results indicated that catalyst type significantly affected product distribution during the hydropyrolysis and vapor-phase hydrocracking of disposable masks. Compared with zeolites-induced catalytic cascade process where up to ~25.9 wt% yield of aromatic hydrocarbons such as toluene and xylenes were generated, a ~82.7 wt% yield of desirable iso-alkanes with a high C 5 –C 12 gasoline selectivity of 95.5% was obtained over Ru/C under 550 °C hydropyrolysis temperature and 300 °C hydrocracking temperature at 0.2 MPa H 2 . Further, the cascade hydropyrolysis and hydrocracking process also exhibited high adaptability and flexibility in upcycling single-use syringes, food packaging, and plastic bags, generating 79.1, 81.6, and 80.3 wt% yields of fuel range iso/n-alkanes, respectively. This catalytic cascade hydrotreating process provides an efficient and effective approach to convert pandemic-derived plastic waste into gasoline-range fuel products.

09 BIOMASS FUELS↗
DOE OSTI2021

Molecular Iodine Interactions with Fe, Ni, Cr, and Stainless Steel Alloys

The adsorption behavior of molecular iodine is important for understanding the spread of radioiodine in a nuclear accident. Prior experiments indicate that, in addition to the interaction with Fe, molecular iodine [i.e., I 2(g) ] also interacts with the next most abundant components of austenitic stainless steel (i.e., Ni, and Cr) at room temperature. Here, we investigate iodine adsorption on Fe, Ni, and Cr while focusing on understanding the variables affecting adsorption as well as the iodine compounds that are formed during adsorption. Scanning electron microscopy and energy-dispersive X-ray spectroscopy were used to characterize the surfaces of exposed metal particles and aid in the understanding of the morphology and chemistry of iodine interactions with the substrates. Inductively coupled plasma optical emission spectroscopy was used to detect low levels of metal iodides and X-ray photoelectron spectroscopy was used to confirm the formation of the metal iodides. The role of environmental factors (e.g., humidity and oxygen content) for iodine adsorption on metal substrates is addressed. The individual metals demonstrated formation of metal iodides for Fe and Ni particles from interaction with I 2(g) . The formation of metal iodides may indicate the affinity of iodine for the respective metal. In this study, the iodine affinities ranked Fe > Ni > Cr as determined by the quantity of chemisorbed iodine. This trend is also supported by the distributions and proportions of metals in the corrosion product of the stainless steels. The exposures without oxygen and humidity indicate the potential of a multistep iodine adsorption process where iodine first attacks the oxide layer and then chemisorbs to the exposed metal.

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

Mechanistic Insights into Nonoxidative Ethanol Dehydrogenation on NiCu Single-Atom Alloys

Ethanol dehydrogenation presents a promising pathway towards the production of acetaldehyde, a valuable building block in chemicals production. Under non-oxidative conditions, the reaction is facilitated by supported Cu nanoparticles which afford reasonable activity and high selectivity. The stability issues associated with Cu nanoparticle sintering can be addressed by the addition of small amounts of Ni, which further boost reactivity while retaining selectivity. Despite the promise of NiCu single-atom alloys for non-oxidative ethanol dehydrogenation, little is known about the role of each component and the pathway of this mechanistically complex process. Herein, kinetic investigations from reactor tests identify C-H bond scission as the rate limiting step, while 1-hydroxyethyl is detected as the intermediate via IR spectroscopy. Temperature program desorption studies are employed to examine the effect of Ni coverage and to demonstrate that Ni atoms activate ethanol selectively at lower temperatures, resulting in higher acetaldehyde yield than pure Cu. Temperature program desorption experiments also reveal the spillover of intermediates from the Ni atom to neighboring Cu sites as a relevant step in the reaction pathway. Density functional theory calculations are used to investigate the 2 reaction energetics and to confirm that C-H bond scission is the initial reaction step, while a clear effect of H 2 partial pressure on the reaction pathway is realized. Further, counter to the expected behavior that all reaction steps take place on the Ni atoms, our degree of rate control analysis reveals that a mechanism involving spillover of the 1-hydroxyethyl intermediate from the Ni atom to the Cu surface, where it will dehydrogenate further, is more likely. Furthermore, our combined kinetic, spectroscopic, and theoretical approach sheds light on this complex reaction mechanism and represents a promising method for the understanding and designing of highly active, selective, and stable single-atom alloys for other multistep catalytic processes.

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

Electrocatalysis in CO 2 -Binding Organic Liquids with an Iron Porphyrin

Direct electrochemical upgrading of CO 2 in capture media is an attractive approach to carbon capture that can bypass the energy requirement for the thermal release of pure CO 2 . Here we investigate the electrocatalytic activity of iron(tetraphenylporphyrin) in the presence of organic solvents that convert into ionic liquids upon exposure to CO 2 . Four different solvent systems were tested, all of which capture CO 2 in the form of an alkyl carbonate (or carbamate) anion and an acidic ammonium cation. The electrocatalytic selectivity exhibited a strong dependence on the acidity of the capture medium, with the most basic solvent affording a high selectivity for production of CO instead of H 2 . Experimental and computational studies support a canonical mechanism in which the catalyst reacts with free CO 2 in solution, as opposed to a reaction with the alkyl carbonate that is present in high concentration. Kinetic analysis indicates that the rate-limiting step is changed from C–O protonolysis in traditional solvents to the binding of CO 2 in the capture media. Quantitative 13 C– 13 C EXSY revealed that the dissociation of the alkyl carbonate into free, solvated CO 2 is very rapid (~15 s –1 ) compared to the interconversion of HCO 3 – /CO 2 in aqueous solution. These results underscore the need to understand the mechanism and kinetics for both the release of captured CO 2 and its electrocatalytic conversion.

Carbon Dioxide↗
DOE OSTI2021

Oxidative Catalytic Fractionation of Lignocellulosic Biomass under Non-alkaline Conditions

Biomass pretreatment methods are commonly used to isolate carbohydrates from biomass, but they often lead to modification, degradation, and/or low yields of lignin. Catalytic fractionation approaches provide a possible solution to these challenges by separating the polymeric sugar and lignin fractions in the presence of a catalyst that promotes cleavage of the lignin into aromatic monomers. In this work, we demonstrate an oxidative fractionation method conducted in the presence of a heterogeneous non-precious-metal Co-N-C catalyst and O 2 in acetone as the solvent. The process affords a 15 wt% yield of phenolic products bearing aldehydes (vanillin, syringaldehyde) and carboxylic acids (p-hydroxybenzoic acid, vanillic acid, syringic acid), complementing the alkylated phenols obtained from existing reductive catalytic fractionation methods. The oxygenated aromatics derived from this process have appealing features for use in polymer synthesis and/or biological funneling to value-added products, and the non-alkaline conditions associated with this process support preservation of the cellulose, which remains insoluble at reaction conditions and is recovered as a solid.

09 BIOMASS FUELS↗
DOE OSTI2024

Metal-Tuned Ligand Reactivity Enables CX 2 (X = O, S) Homocoupling with Spectator Cu Centers

Ligand non-innocence is ubiquitous in catalysis with ligands in synthetic complexes contributing as electron reservoirs or co-sites for substrate activation. The latter chemical non-innocence is manifested in H + storage or relay at sites beyond the metal primary coordination sphere. Reaction of a competent CO 2 -to-oxalate reduction catalyst, namely, [K(THF) 3 ](Cu 3 SL), where L 3– is a tris(β-diketiminate) cyclophane, with CS 2 affords tetrathiooxalate at long reaction times or at high CS 2 concentrations, where otherwise an equilibrium is established between the starting species and a complex–CS 2 adduct in which the CS 2 is bound to the C atom on the ligand backbone. X-ray diffraction analysis of this adduct reveals no apparent metal participation, suggesting an entirely ligand-based reaction controlled by the charge state of the cluster. Here, thermodynamic parameters for the formation of the aforementioned Cligand–CS 2 bond were experimentally determined, and trends with cation Lewis acidity were studied, where more acidic cations shift the equilibrium toward the adduct. Relevance of such an adduct in the reduction of CO 2 to oxalate by this complex is supported by DFT studies, similar effects of countercation Lewis acidity on product formation, and the homocoupled heterocumulene product speciation as determined by isotopic labeling studies. Taken together, this system extends chemical non-innocence beyond H + to effect catalytic transformations involving C–C bond formation and represents the rarest example of metal–ligand cooperativity, that is, spectator metal ion(s) and the ligand as the reaction center.

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

BiG-SCAPE 2.0 and BiG-SLiCE 2.0: scalable, accurate and interactive sequence clustering of metabolic gene clusters

Microbial metabolic gene clusters encode the biosynthesis or catabolism of metabolites that facilitate ecological specialization, mediate microbiome interactions and constitute a major source of medicines and crop protection agents. Here, we present BiG-SCAPE and BiG-SLiCE 2.0, next-generation methods that facilitate scalable, accurate and interactive gene cluster analyses. BiG-SCAPE 2.0 updates its classification, alignment methods, and visualizations, enabling more accurate analysis, up to 8x faster runtimes and halved memory requirements. BiG-SLiCE 2.0 updates its distance metric, pHMM database, and classification logic, resulting in increased sensitivity nearing that of BiG-SCAPE. Analysis of 260,630 biosynthetic gene clusters from publicly available genomes reveals that both tools generate concurring estimates of gene cluster diversity, thus providing significantly extended methodological support for recent evidence indicating that the vast majority of natural product diversity remains unexplored. Together, these updates will facilitate global genome mining efforts for natural product discovery and microbiome analyses scalable with current data sizes.

Draisma, Arjan [Wageningen University & Research (↗
DOE OSTI2020

Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO 2 reduction

Electrochemical reduction of CO 2 is a promising route for sustainable production of fuels. A grand challenge is developing low-cost and efficient electrocatalysts that can enable rapid conversion with high product selectivity. Here we design a series of nickel phthalocyanine molecules supported on carbon nanotubes as molecularly dispersed electrocatalysts (MDEs), achieving CO 2 reduction performances that are superior to aggregated molecular catalysts in terms of stability, activity and selectivity. The optimized MDE with methoxy group functionalization solves the stability issue of the original nickel phthalocyanine catalyst and catalyses the conversion of CO 2 to CO with >99.5% selectivity at high current densities of up to -300 mA cm -2 in a gas diffusion electrode device with stable operation at -150 mA cm -2 for 40 h. The well-defined active sites of MDEs also facilitate the in-depth mechanistic understandings from in situ/operando X-ray absorption spectroscopy and theoretical calculations on structural factors that affect electrocatalytic performance.

42 ENGINEERING↗
DOE OSTI2020

Dissociative electron attachment to amide bond containing molecules: N-ethylformamide and N-ethylacetamide

To advance our quest to understand the role of low energy electrons in biomolecular systems, we performed investigations on dissociative electron attachment (DEA) to gas-phase N-ethylformamide (NEF) and N-ethylacetamide (NEA) molecules. Both molecules contain the amide bond, which is the linkage between two consecutive amino acid residues in proteins. Thus, their electron-induced dissociation can imitate the resonant behavior of the DEA process in more complex biostructures. Our experimental results indicate that in these two molecules, the dissociation of the amide bond results in a double resonant structure with peaks at ~5 eV and 9 eV. We also determined the energy position of resonant states for several negative ions, i.e., the other dissociation products from NEF and NEA. Our predictions of dissociation channels were supported by density functional theory calculations of the corresponding threshold energies. Our results and those previously reported for small amides and peptides imply the fundamental nature for breakage of the amide bond through the DEA process.

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

Experimental methods to test photoionized plasma models in emission

The expanding foil photoionized plasma platform was developed on the Z-machine at Sandia National Laboratories to produce terrestrial photoionized plasmas at some of the same conditions as those observed in astrophysical black hole accretion disks. The specific scientific goals of the platform are motivated by long-standing astrophysical puzzles related to accreting black hole systems. Ultimately, the experimental goal is to inform the supersolar Fe abundance problem by testing photoionized plasma models in emission with at-parameter laboratory data. High quality high resolution emission data with absolute intensity calibration from a laboratory photoionized plasma have never been collected prior to the experiments described here, providing broader motivation. A robust test of the model predictions requires the successful production of a laboratory photoionized plasma along with measurements of the supporting model inputs including the radiation drive spectrum used to create the photoionized plasma, the electron density, and the temperature. The measured absolute spectral radiance in emission collected from the independently diagnosed plasma can be compared against model calculations performed using the measured inputs. In this paper, we focus on the experimental platform and the model inputs, specifically detailing the methodology used to measure the plasma conditions. The moderate electron temperature of ∼41 eV ± 15 eV and electron density of ∼1e19 ± 1.6e18 e−/cm3 and the ∼3e12 W/cm2 x-ray irradiance at the sample confirm that photoionization dominates the plasma ionization and spectra.

Cho, P. B. (ORCID:0000000291632905)↗