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DOE OSTI2025

DONUT: Physics-aware Machine Learning for Real-time X-ray Nanodiffraction Analysis

SF-25-088 Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a significant bottleneck, often hindered by artifacts and computational demands. In scanning X-ray nanodiffraction microscopy, which is widely used to spatially resolve structural heterogeneities, this challenge is compounded by the convolution of the divergent beam with the sample’s local structure. To address this, we introduce DONUT (Diffraction with Optics for Nanobeam by Unsupervised Training), a physics-aware neural network designed for the rapid and automated analysis of nanobeam diffraction data. By incorporating a differentiable geometric diffraction model directly into its architecture, DONUT learns to predict crystal lattice strain and orientation in real-time. Crucially, this is achieved without reliance on labeled datasets or pre-training, overcoming a fundamental limitation for supervised machine learning in X-ray science. We demonstrate experimentally that DONUT accurately extracts all features within the data over 200 times more efficiently than conventional fitting methods.

Zhou, Tao [Argonne National Laboratory (ANL), Argo↗

NASA NTRS1991

Aging commuter aeroplanes: Fatigue evaluation and control methods

The risks associated with old aeroplanes arise in the main from the difficulty of obtaining support from the manufacturer and other skilled people, and from a general loss of reliability caused by wear and other deterioration. The loss of reliability is caused by two broad classes of problem. There are those problems which are self evident, and hazardous rather than catastrophic. These are the problem areas where characteristically there have been multiple overhauls, repairs, and replacements, and where aging really means the results of repair ineffectiveness that accumulates. The other class of problem is the insidious and potentially catastrophic class. It includes the progressive deterioration of items which are not maintained, and often cannot be maintained because the deterioration cannot be seen. It includes loss of physical properties in adhesives and other organic compounds, corrosion, and the response to repeated loads. This paper deals with a currently unnecessarily troublesome aspect of that response. The present working definition of "commuter aeroplanes" encompasses a wide range of aging types, from the Fairchild F27, through deHavilland Canada Twin Otters to the smaller twin engined Piper and Cessna models. It includes such types as the Lockheed 10, the Beech 18, and the Grumman Mallard. Although we must remain concerned about those types which have been certificated under a design standard or operational rule which embodies the elementary fail-safe concept and which have not been subjected to a subsequent structural audit, this paper is directed, in the first instance, towards types for which fatigue and damage tolerance evaluation was not required as a condition of certification. It will be seen, however, that the principles are robust enough for more general application.

Aging Aircraft↗

NASA NTRS1993

Visible photoluminescence of porous Si(1-x)Ge(x) obtained by stain etching

We have investigated visible photoluminescence (PL) from thin porous Si(1-x)Ge(x) alloy layers prepared by stain etching of molecular-beam-epitaxy-grown material. Seven samples with nominal Ge fraction x varying from 0.04 to 0.41 were studied at room temperature and 80 K. Samples of bulk stain etched Si and Ge were also investigated. The composition of the porous material was determined using X-ray photoemission spectroscopy and Rutherford backscattering techniques to be considerably more Ge-rich than the starting epitaxial layers. While the luminescence intensity drops significantly with the increasing Ge fraction, we observe no significant variation in the PL wavelength at room temperature. This is clearly in contradiction to the popular model based on quantum confinement in crystalline silicon which predicts that the PL energy should follow the bandgap variation of the starting material. However, our data are consistent with small active units containing only a few Si atoms that are responsible for the light emission. Such units are present in many compounds proposed in the literature as the cause of the visible PL in porous Si.

Ksendzov, A.↗

NASA NTRS2012

Crystallographic Stability of Metastable Phase Formed by Containerless Processing in REFeO3 (RE: Rare-Earth Element)

Undercooling a melt often facilitates a metastable phase to nucleate preferentially. Although the classical nucleation theory shows that the most critical factor for forming a metastable phase is the interface free energy, the crystallographic stability is also indispensable for the phase to be frozen at ambient temperature. In compound materials such as oxides, authors have suggested that the decisive factors for forming a critical nucleus are not only the free energy difference but also the difference of the entropy of fusion between stable and metastable phases. In the present study, using REFeO3 (RE: rare-earth element) as a model material, we investigate the formation of a metastable phase from undercooled melts with respect to the competitive nucleation and crystallographical stabilities of both phases.

Kuribayashi, Kazuhiko↗

DOE OSTI2020

Impact of climate change on water availability and its propagation through the Western U.S. power grid

Climate impact assessment for power systems has tended to focus on the effects of water availability on generation without explicitly considering how these impacts propagate through the interconnected grid to affect generation in other locations. We investigate the impact of projected water availability on the operations of the contemporary Western U.S. power grid, focusing specifically on regional interdependencies. Hydrologic simulations derived from three GCMs (CCSM4, INMCM4 and GFDL-CM3) and two radiative scenarios (RCP4.5 and RCP8.5) are used to force a large-scale, distributed water management model (MOSART-WM), which translates water availability into power generation constraints at hydropower plants and water-dependent thermo-electric plants. Power system dynamics are evaluated using the production cost model PLEXOS. We find that the inter-regional connections across the Western U.S. electricity infrastructure are key in managing drastic variations in regional water availability. Net generation in the Northwest and Northern California is substantially sensitive to local water availability. Generation from the Desert Southwest emerges as a critical resource to compensate for variations in water availability in those regions. Climate change impacts on Northwestern water availability therefore drive future changes in other regions’ generation and regional power flows. The large inter-annual hydrological variability of Northern California exacerbates grid stress arising from long-term changes in water availability in the Northwest. While the regional power flow directions seem insensitive to long-term variations in water availability, the analysis highlights the need to consider other compounding regional factors such as changes in Southern California net load or changes in regional fuel prices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Subsurface heatwaves in lakes

Abstract Lake heatwaves (extreme hot water events) can substantially disrupt aquatic ecosystems. Although surface heatwaves are well studied, their vertical structures within lakes remain largely unexplored. Here we analyse the characteristics of subsurface lake heatwaves (extreme hot events occurring below the surface) using a spatiotemporal modelling framework. Our findings reveal that subsurface heatwaves are frequent, often longer lasting but less intense than surface events. Deep-water heatwaves (bottom heatwaves) have increased in frequency (7.2 days decade −1 ), duration (2.1 days decade −1 ) and intensity (0.2 °C days decade −1 ) over the past 40 years. Moreover, vertically compounding heatwaves, where extreme heat occurs simultaneously at the surface and bottom, have risen by 3.3 days decade −1 . By the end of the century, changes in heatwave patterns, particularly under high emissions, are projected to intensify. These findings highlight the need for subsurface monitoring to fully understand and predict the ecological impacts of lake heatwaves.

Environmental Sciences & Ecology↗

DOE OSTI2024

Weather Sensitive High Spatio-Temporal Resolution Transportation Electric Load Profiles For Multiple Decarbonization Pathways

Electrification of transport compounded with climate change will transform hourly load profiles and their response to weather. We present a novel approach to generating hourly electric load profiles that considers charging strategies and evolving sensitivity to temperature. The approach consists of downscaling annual state-scale sectoral load projections from the multisectoral Global Change Analysis Model (GCAM) into hourly electric load profiles leveraging high resolution climate and population datasets. Profiles are developed and evaluated at the Balancing Authority scale, with a 5-year increment until 2050 over the Western U.S. Interconnect for multiple decarbonization pathways and climate scenarios. The datasets are readily available for production cost model analysis. Our open source approach is transferable to other regions.

Decarbonization, tranportation, Electric vehicle c↗

DOE OSTI2021

Cloud Condensation Nuclei Hygroscopicity Value-Added Product Report

The purpose of the Atmospheric Radiation Measurement (ARM) user facility’s cloud condensation nuclei hygroscopicity parameter (AOSCCNSMPSKAPPA) value-added product (VAP) is to calculate the hygroscopicity parameter, kappa, to quantify the ability of aerosols to activate into cloud water droplets. The hygroscopicity parameter is often used to model the cloud condensation nuclei (CCN) activity of atmospheric aerosols of different sizes and compositions, providing additional insight on the influence of aerosols on climate. Laboratory experiments show that the kappa values for highly hygroscopic aerosols, such as salts and sulfates, vary from 0.5 to 1.4 (Petters and Kreidenweis 2007). For organic compounds they are observed to vary between 0.01 and 0.5. For non-hygroscopic aerosols, such as soot, kappa values are very close to zero. Ambient aerosols are complex mixtures of organic and inorganic compounds and previous observations indicate that kappa values typically vary from 0.05 to 0.9 (Petters and Kreidenweis 2007).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Effects of feruloyl-CoA 6'-hydroxylase 1 overexpression on lignin and cell wall characteristics in transgenic hybrid aspen

In plant cell walls, lignin, cellulose, and the hemicelluloses form intricate three-dimensional structures. Owing to its complexity, lignin often acts as a bottleneck for the efficient utilization of polysaccharide components as biochemicals and functional materials. A promising approach to mitigate and/or overcome lignin recalcitrance is the qualitative and quantitative modification of lignin by genetic engineering. Feruloyl-CoA 6'-hydroxylase (F6'H1) is a 2-oxoglutarate-dependent dioxygenase that catalyzes the conversion of feruloyl-CoA, one of the intermediates of the lignin biosynthetic pathway, into 6'-hydroxyferuloyl-CoA, the precursor of scopoletin (7-hydroxy-6-methoxycoumarin). In a previous study with Arabidopsis thaliana, we demonstrated that overexpression of F6'H1 under a xylem-preferential promoter led to scopoletin incorporation into the cell wall. This altered the chemical structure of lignin without affecting lignin content or saccharification efficiency. In the present study, the same F6'H1 construct was introduced into hybrid aspen (Populus tremula × tremuloides T89), a model woody plant, and its effects on plant morphology, lignin chemical structure, global gene expression, and phenolic metabolism were examined. The transgenic plants successfully overproduced scopoletin while exhibiting severe growth retardation, a phenotype not previously observed in Arabidopsis. Scopoletin accumulation was most pronounced in the secondary walls of tracheary elements and the compound middle lamella, with low levels in the fiber cell walls. Overexpression of F6'H1 also affected the metabolism of aromatics, including lignin precursors. Heteronuclear single-quantum coherence (HSQC) NMR spectroscopy revealed that scopoletin in cell walls was bound to lignin, leading to a reduction in lignin content and changes in its monomeric composition and molar mass distribution. Furthermore, the enzymatic saccharification efficiency of the transgenic cell walls was more than three times higher than that of the wild-type plants, even without pretreatment. Although addressing growth inhibition remains a priority, incorporating scopoletin into lignin demonstrates significant potential for improving woody biomass utilization.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

ESI-FTICR-MS Analysis of Organic Matter during Incubations with Nitrogen Addition, Teller Road Site, Seward Peninsula, Alaska

This dataset contains the results of the molecular characterization of water-extractable organic matter collected during soil microcosm incubations of tundra soil. The microcosms contained soil collected in April 2017 from the NGEE Arctic Teller Road Site at mile marker 27 (TL_MM27) near Intensive Site 9 (“Toeslope”) and Intensive Site 5 (“Plateau”). The incubations were conducted under an atmosphere of N2 at 8°C for 55 days, with or without addition of ammonium chloride (NH4Cl). Soils were extracted with deionized water and extracted using Bond Elut PPL cartridges prior to analysis. Molecular characterization was performed using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI- FTICR-MS). Two data files are provided with this dataset. The first is the summary, by soil type and treatment, of the mass spectrometry results for formulas (as a % of the total) containing C, H, and O only, and with N, S, and other elements. These formulas were then grouped into nine biochemical classes of compounds based on O:C and H:C ratios. The second file provides soil sample characteristics and the processed high-resolution mass spectrometry results by soil type and treatment.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 10-year research effort (2012-2022) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy’s Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy’s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1986

Infrared observations of small solar-system bodies

Observations of Europa using the Cooled Grating Array Spectrometer have resulted in the discovery of new absorption features in the spectrum of the trailing side of Europa which have been attributed to either magnetospherically implanted sulfur compounds or recently emplaced hydrates of ammonia. More observations are planned to determine which of these two classes of compounds are responsible. Two asteroid occultations have been observed so far, but with some negative results (the occultations paths shifted sufficiently that the groups responsible for timing the visual occultation got no data). High-quality data in the thermal infrared were obtained nevertheless; those data are useful for constraint of thermal models of asteroids and will be analyzed in that context. Work was completed to perfect a computer code that will fit a triaxial-ellipsoid thermal model to the IR data while constrained by the visual lightcurve.

Brown, R. H.↗

NASA NTRS1986

In search of stratospheric bromine oxide

The Imaging Spectrometric Observatory (ISO) is capable of recording spectra in the wavelength range of 200 to 12000 Angstroms. Data from a recent Spacelab 1 ATLAS mission has imaged the terrestrial airglow at tangent ray heights of 90 and 150 km. These data contain information about trace atmospheric constituents such as bromine oxide (BrO), hydroxyl (OH), and chlorine dioxide (OClO). The abundances of these species are critical to stratospheric models of catalytic ozone destruction. Heretofore, very few observations were made especially for BrO. Software was developed to purge unwanted solar features from the airglow spectra. The next step is a measure of the strength of the emission features for BrO. The final analysis will yield the scale height of this important compound.

Lestrade, John Patrick↗

NASA NTRS2004

Rotating Reverse Osmosis for Wastewater Reuse

Our previous work established the concept of a low-pressure rotating reverse osmosis membrane system. The rotation of the cylindrical RO filter produces shear and Taylor vortices in the annulus of the device that decrease the concentration polarization and fouling commonly seen with conventional RO filtration techniques. A mathematical model based on the film theory and the solution-diffusion model agrees well with the experimental results obtained using this first generation prototype. However, based on the model, the filtrate flux and contaminant rejection depend strongly on the transmembrane pressure. Therefore, the goal of our current work is to improve the flux of the device by increasing the transmembrane pressure by a factor of 3 to 4. In addition, the rejections for a wider variety of inorganic and organic compounds typically found in space mission wastewater are measured.

Lueptow, Richard M.↗

NASA NTRS2014

Investigation of Pyridine Carboxylic Acids in CM2 Carbonaceous Chondrites: Potential Precursor Molecules for Ancient Coenzymes

The distribution and abundances of pyridine carboxylic acids (including nicotinic acid) in eight CM2 carbonaceous chondrites (ALH 85013, DOM 03183, DOM 08003, EET 96016, LAP 02333, LAP 02336, LEW 85311, and WIS 91600) were investigated by liquid chromatography coupled to UV detection and high resolution Orbitrap mass spectrometry. We find that pyridine monocarboxylic acids are prevalent in CM2-type chondrites and their abundance negatively correlates with the degree of pre-terrestrial aqueous alteration that the meteorite parent body experienced. We also report the first detection of pyridine dicarboxylic acids in carbonaceous chondrites. Additionally, we carried out laboratory studies of proton-irradiated pyridine in carbon dioxide-rich ices (a 1:1 mixture) to serve as a model of the interstellar ice chemistry that may have led to the synthesis of pyridine carboxylic acids. Analysis of the irradiated ice residue shows that a comparable suite of pyridine mono- and dicarboxylic acids was produced, although aqueous alteration may still play a role in the synthesis (and ultimate yield) of these compounds in carbonaceous meteorites. Nicotinic acid is a precursor to nicotinamide adenine dinucleotide, a likely ancient molecule used in cellular metabolism in all of life, and its common occurrence in CM2 chondrites may indicate that meteorites may have been a source of molecules for the emergence of more complex coenzymes on the early Earth.

precursor molecules↗

NASA NTRS2014

Investigation of Pyridine Carboxylic Acids in CM2 Carbonaceous Chondrites: Potential Precursor Molecules for Ancient Coenzymes

The distribution and abundances of pyridine carboxylic acids (including nicotinic acid) in eight CM2 carbonaceous chondrites (ALH 85013, DOM 03183, DOM 08003, EET 96016, LAP 02333, LAP 02336, LEW 85311, and WIS 91600) were investigated by liquid chromatography coupled to UV detection and high resolution Orbitrap mass spectrometry. We find that pyridine monocarboxylic acids are prevalent in CM2-type chondrites and their abundance negatively correlates with the degree of pre-terrestrial aqueous alteration that the meteorite parent body experienced. We lso report the first detection of pyridine dicarboxylic acids in carbonaceous chondrites. Additionally, we carried out laboratory studies of proton-irradiated pyridine in carbon dioxide-rich ices (a 1:1 mixture) to serve as a model of the interstellar ice chemistry that may have led to the synthesis of pyridine carboxylic acids. Analysis of the irradiated ice residue shows that a comparable suite of pyridine mono- and dicarboxylic acids was produced, although aqueous alteration may still play a role in the synthesis (and ultimate yield) of these compounds in carbonaceous meteorites. Nicotinic acid is a precursor to nicotinamide adenine dinucleotide, a likely ancient molecule used in cellular metabolism in all of life, and its common occurrence in CM2 chondrites may indicate that meteorites may have been a source of molecules for the emergence of more complex coenzymes on the early Earth.

Pyridine Carboxylic↗

DOE OSTI2021

ACCRUE—An Integral Index for Measuring Experimental Relevance in Support of Neutronic Model Validation

A key challenge for the introduction of any design changes, e.g., advanced fuel concepts, first-of-a-kind nuclear reactor designs, etc., is the cost of the associated experiments, which are required by law to validate the use of computer models for the various stages, starting from conceptual design, to deployment, licensing, operation, and safety. To achieve that, a criterion is needed to decide on whether a given experiment, past or planned, is relevant to the application of interest. This allows the analyst to select the best experiments for the given application leading to the highest measures of confidence for the computer model predictions. The state-of-the-art methods rely on the concept of similarity or representativity, which is a linear Gaussian-based inner-product metric measuring the angle—as weighted by a prior model parameters covariance matrix—between two gradients, one representing the application and the other a single validation experiment. This manuscript emphasizes the concept of experimental relevance which extends the basic similarity index to account for the value accrued from past experiments and the associated experimental uncertainties, both currently missing from the extant similarity methods. Accounting for multiple experiments is key to the overall experimental cost reduction by prescreening for redundant information from multiple equally-relevant experiments as measured by the basic similarity index. Accounting for experimental uncertainties is also important as it allows one to select between two different experimental setups, thus providing for a quantitative basis for sensor selection and optimization. The proposed metric is denoted by ACCRUE, short for Accumulative Correlation Coefficient for Relevance of Uncertainties in Experimental validation. Using a number of criticality experiments for highly enriched fast metal systems and low enriched thermal compound systems with accident tolerant fuel concept, the manuscript will compare the performance of the ACCRUE and basic similarity indices for prioritizing the relevance of a group of experiments to the given application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

The influence of molecular design on structure–property relationships of a supramolecular polymer prodrug

Supramolecular self-assemblies of hydrophilic macromolecules functionalized with hydrophobic, structure-directing components have long been used for drug delivery. In these systems, loading of poorly soluble compounds is typically achieved through physical encapsulation during or after formation of the supramolecular assembly, resulting in low encapsulation efficiencies and limited control over release kinetics, which are predominately governed by diffusion and carrier degradation. To overcome these limitations, amphiphilic prodrugs that leverage a hydrophobic drug as both the therapeutic and structure-directing component can be used to create supramolecular materials with higher loading and controlled-release kinetics using biodegradable or enzymatically cleavable linkers. Here, we report the design, synthesis, and characterization of a library of supramolecular polymer prodrugs based on poly(ethylene glycol) (PEG) and the proregenerative drug 1,4-dihydrophenonthrolin-4-one-3-carboxylic acid (DPCA). Structure–property relationships were elucidated through experimental characterization of prodrug behavior in both the wet and dry states using scattering techniques and electron microscopy and corroborated by coarse-grained modeling. Molecular architecture and the hydrophobic-to-hydrophilic ratio of PEG–DPCA conjugates strongly influenced their physical state in water, ranging from fully soluble to supramolecular spherical assemblies and nanofibers. Molecular design and supramolecular structure, in turn, were shown to dramatically alter hydrolytic and enzymatic release and cellular transport of DPCA. In addition to potentially expanding therapeutic options for DPCA through control of supramolecular assemblies, the design principles elaborated here may inform the development of other supramolecular prodrugs based on hydrophobic small-molecule compounds.

77 NANOSCIENCE AND NANOTECHNOLOGY↗