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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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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Integrated charging infrastructure planning and charging scheduling for battery electric bus systems

We report studies on the electric bus system planning problem have typically focused exclusively on either the deployment of charging infrastructure or the scheduling of charging events; few have examined the impact of charging facility deployment on charging activities. Considering the interdependence of system design and operational strategies, this study proposes a two-phase optimization framework for charging infrastructure planning and charging scheduling for battery electric bus systems. An integrated optimization model is first developed to simultaneously optimize charger deployment, on-board battery capacity, and charging schedules. A charging scheduling model is further proposed and a rolling horizon approach is utilized in the second phase to optimize the real-time charging scheduling of electric buses. Compared to existing electric bus system planning methods, the proposed integrated model can reduce the total system cost by 19.5%. In addition, compared to uncontrolled charging, the proposed rolling horizon-based charging strategy can reduce the total charging cost by 68.3%.

25 ENERGY STORAGE↗
DOE OSTI2020

Sonochemical synthesis of carbon dots, mechanism, effect of parameters, and catalytic, energy, biomedical and tissue engineering applications

Carbon-based nanomaterials are gaining more and more interest because of their wide range of applications. In this study, carbon dots (CDs) have shown exclusive interest due to unique and novel physicochemical, optical, electrical, and biological properties. Since their discovery, CDs became a promising material for wide range of research applications from energy to biomedical and tissue engineering applications. At same time several new methods have been developed for the synthesis of CDs. Compared to many of these methods, the sonochemical preparation is a green method with advantages such as facile, mild experimental conditions, green energy sources, and feasibility to formulate CDs and doped CDs with controlled physicochemical properties and lower toxicity. In the last five years, the sonochemically synthesized CDs were extensively studied in a wide range of applications. In this review, we discussed the sonochemical assisted synthesis of CDs, doped CDs and their nanocomposites. In addition to the synthetic route, we will discuss the effect of various experimental parameters on the physicochemical properties of CDs; and their applications in different research areas such as bioimaging, drug delivery, catalysis, antibacterial, polymerization, neural tissue engineering, dye absorption, ointments, electronic devices, lithium ion batteries, and supercapacitors. This review concludes with further research directions to be explored for the applications of sonochemical synthesized CDs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Failure Mode Identification of Insulin Drug Products – Impact of Relevant Stress Conditions on the Quality of the Drug

Fast-acting insulin drug products (DPs) are carried and administered by diabetic patients to maintain their blood glucose level throughout the day, exposing the DPs to stress conditions. Apidra, Novolog, and Humalog insulin DPs were tested under various stress conditions. Dynamic light scattering (DLS), and size exclusion chromatography (SEC) were used to monitor the stability and aggregation. Thermal stress alone did not influence the stability. However, 24 hr exposure to vigorous mechanical stress shifted the DLS size peaks of Novolog and Humalog from 5 ± 1 nm to > 50.9 ± 25.6 nm, and the SEC native protein peak areas decreased 52% for Novolog and 18.4% for Humalog. Combined stress accelerated protein aggregation more drastically. Novolog and Humalog size shifted (>75 nm) after 3 hr and the peak area decreased > 97.9% after 6 hr exposure, indicating that high temperature accelerated the aggregation triggered by agitation. Soluble aggregates were captured by DLS early on compared to SEC. Apidra was comparably stable indicating DP formulation plays a critical role in stability. Here this study provides a greater understanding of potential failure modes patients and care givers may encounter while handling insulin DPs.

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

Tissue distribution and subcellular localization of the family of Kidney Ankyrin Repeat Domain (KANK) proteins

Kidney Ankyrin Repeat-containing Proteins (KANKs) comprise a family of four evolutionary conserved proteins (KANK1 to 4) that localize to the belt of mature focal adhesions (FAs) where they regulate integrin-mediated adhesion, actomyosin contractility, and link FAs to the cortical microtubule stabilization complex (CMSC). The human KANK proteins were first identified in kidney and have been associated with kidney cancer and nephrotic syndrome. Here, we report the distributions and subcellular localizations of the four Kank mRNAs and proteins in mouse tissues. We found that the KANK family members display distinct and rarely overlapping expression patterns. Whereas KANK1 is expressed at the basal side of epithelial cells of all tissues tested, KANK2 expression is mainly observed at the plasma membrane and/or cytoplasm of mesenchymal cells and KANK3 exclusively in vascular and lymphatic endothelial cells. KANK4 shows the least widespread expression pattern and when present, overlaps with KANK2 in contractile cells, such as smooth muscle cells and pericytes. Our findings show that KANKs are widely expressed in a cell type-specific manner, which suggests that they have cell- and tissue-specific functions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Surface distribution of heterogenous clathrin assemblies in resorbing osteoclasts

Highlights: • Platinum replica microscopy has revealed new structural data on the clathrins on the ventralmembrane of osteoclasts. • Various clathrins were visualized, suggesting that they followed variations in the surface topography of the apatite. • Most of the flat clathrins may participate in the adhesive and mechnosensory functions in co-operation with podosomes. • The present findings in osteoclast biology reveal potential novel drug targets or treatment regimens. Osteoclasts seeded on either glass coverslips or apatite pellets have at least two morphologically distinct substrate adhesion sites: actin-based adhesion structures including podosome belts and sealing zones, and adjacent clathrin sheets. Clathrin-coated structures are exclusively localized at the podosome belts and sealing zone, in both of which the plasma membrane forms a tight attachment to the substrate surface. When cultured on apatite osteoclasts can degrade the apatite leading to the formation of resorption lacunae. The sealing zone divides the ventral membrane into different domains, outside and inside of the sealing zones. The former facing the smooth-surfaced intact apatite contains relatively solitary or networks of larger flat clathrin structures; and the latter, facing the rough-surfaced degraded apatite in the resorption lacunae contain clathrin in various shapes and sizes. Clathrin assemblies on the membrane domain facing not only a resorption lacuna, or trails but also intact apatite indeed were observed to be heterogeneous in size and intensity, suggesting that they appeared to follow variations in the surface topography of the apatite surface. These results provide a detailed insight into the flat clathrin sheets that have been suggested to be the sites of adhesion and mechanosensing in co-operation with podosomes.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Human myoblasts differentiate in various mesenchymal lineages and inhibit allogeneic T cell proliferation through an indolamine 2,3 dioxygenase dependent pathway

Muscle stem cells (MuSC) are considered as a reliable source of therapeutic cells to restore diseased muscles. However in most cases, injected MuSC-derived myoblasts are rapidly destroyed by the host immune response, which impairs the beneficial effect. By contrast, human mesenchymal stromal cells (MSC), have been reported to exhibit potent immune regulatory functions. Thus, we investigated, in vitro, the multipotent differentiation- and immunosuppressive capacities of human myoblasts and compared these features with those of human MSC. Myoblasts shared numerous cell surface markers with MSC, including CD73, CD90, CD105 and CD146. Both cell type were negative for HLA-DR and CD45, CD34 and CD31. CD56, a myogenic marker, was expressed by myoblasts exclusively. Myoblasts displayed multipotent potential capabilities with differentiation in chondrocytes, adipocytes and osteoblasts in vitro. Myoblasts also inhibited allogenic T cell proliferation in vitro in a dose dependent manner, very similarly to MSC. This effect was partly mediated via the activation of indolamine 2,3 dioxygenase enzyme (IDO) after IFNγ exposure. Altogether, these data demonstrate that human myoblasts can differentiate in various mesenchymal linages and exhibit powerful immunosuppressive properties in vitro. Such features may open new therapeutic strategies for MuSC-derived myoblasts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Debottlenecking 4-hydroxybenzoate hydroxylation in Pseudomonas putida KT2440 improves muconate productivity from p -coumarate

The transformation of 4-hydroxybenzoate (4-HBA) to protocatechuate (PCA) is catalyzed by flavoprotein oxygenases known as para-hydroxybenzoate-3-hydroxylases (PHBHs). In Pseudomonas putida KT2440 (P. putida) strains engineered to convert lignin-related aromatic compounds to muconic acid (MA), PHBH activity is rate-limiting, as indicated by the accumulation of 4-HBA, which ultimately limits MA productivity. Here, we hypothesized that replacement of PobA, the native P. putida PHBH, with PraI, a PHBH from Paenibacillus sp. JJ-1b with a broader nicotinamide cofactor preference, could alleviate this bottleneck. Biochemical assays confirmed the strict preference of NADPH for PobA, while PraI can utilize either NADH or NADPH. Kinetic assays demonstrated that both PobA and PraI can utilize NADPH with comparable catalytic efficiency and that PraI also efficiently utilizes NADH at roughly half the catalytic efficiency. The X-ray crystal structure of PraI was solved and revealed absolute conservation of the active site architecture to other PHBH structures despite their differing cofactor preferences. To understand the effect in vivo, we compared three P. putida strains engineered to produce MA from p-coumarate (pCA), showing that expression of praI leads to lower 4-HBA accumulation and decreased NADP+/NADPH ratios relative to strains harboring pobA, indicative of a relieved 4-HBA bottleneck due to increased NADPH availability. In bioreactor cultivations, a strain exclusively expressing praI achieved a titer of 40 g/L MA at 100% molar yield and a productivity of 0.5 g/L/h. Altogether, this study demonstrates the benefit of sampling readily available natural enzyme diversity for debottlenecking metabolic flux in an engineered strain for microbial conversion of lignin-derived compounds to value-added products.

09 BIOMASS FUELS↗
DOE OSTI2023

Evaluation of strategies to narrow the product chain-length distribution of microbially synthesized free fatty acids

The dominant strategy for tailoring the chain-length distribution of free fatty acids (FFA) synthesized by heterologous hosts is expression of a selective acyl-acyl carrier protein (ACP) thioesterase. However, few of these enzymes can generate a precise (greater than 90% of a desired chain-length) product distribution when expressed in a microbial or plant host. The presence of alternative chain-lengths can complicate purification in situations where blends of fatty acids are not desired. We report the assessment of several strategies for improving the dodecanoyl-ACP thioesterase from the California bay laurel to exhibit more selective production of medium-chain free fatty acids to near exclusivity. We demonstrated that matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-ToF MS) was an effective library screening technique for identification of thioesterase variants with favorable shifts in Journal Pre-proof chain-length specificity. This strategy proved to be a more effective screening technique than several rational approaches discussed herein. With this data, we isolated four thioesterase variants which exhibited a more selective FFA distribution over wildtype when expressed in the fatty acid accumulating E. coli strain, RL08. We then combined mutations from the MALDI isolates to generate BTE-MMD19, a thioesterase variant capable of producing free fatty acids consisting of 90% of C12 products. Of the four mutations which conferred a specificity shift, we noted that three affected the shape of the binding pocket, while one occurred on the positively charged acyl carrier protein landing pad. Lastly, we fused the maltose binding protein (MBP) from E. coli to the N – terminus of BTE-MMD19 to improve enzyme solubility and achieve a titer of 1.9 g per L of twelve-carbon fatty acids in a shake flask.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Phylogenomic insights into the taxonomy, ecology, and mating systems of the lorchel family Discinaceae (Pezizales, Ascomycota)

Lorchels, also known as false morels (Gyromitra sensu lato), are iconic due to their brain-shaped mushrooms and production of gyromitrin, a deadly mycotoxin. Molecular phylogenetic studies have hitherto failed to resolve deep-branching relationships in the lorchel family, Discinaceae, hampering our ability to settle longstanding taxonomic debates and to reconstruct the evolution of toxin production. We generated 75 draft genomes from cultures and ascomata (some collected as early as 1960), conducted phylogenomic analyses using 1542 single-copy orthologs to infer the early evolutionary history of lorchels, and identified genomic signatures of trophic mode and mating-type loci to better understand lorchel ecology and reproductive biology. Our phylogenomic tree was supported by high gene tree concordance, facilitating taxonomic revisions in Discinaceae. We recognized 10 genera across two tribes: tribe Discineae (Discina, Maublancomyces, Neogyromitra, Piscidiscina, and Pseudodiscina) and tribe Gyromitreae (Gyromitra, Hydnotrya, Paragyromitra, Pseudorhizina, and Pseudoverpa); Piscidiscina was newly erected and 26 new combinations were formalized. Paradiscina melaleuca and Marcelleina donadinii formed their own family-level clade sister to Morchellaceae, which merits further taxonomic study. Genome size and CAZyme content were consistent with a mycorrhizal lifestyle for the truffle species (Hydnotrya spp.), whereas the other Discinaceae genera possessed genomic properties of a saprotrophic habit. Lorchels were found to be predominantly heterothallic-either MAT1-1 or MAT1-2-but a single occurrence of colocalized mating-type idiomorphs indicative of homothallism was observed in Gyromitra esculenta strain CBS101906 and requires additional confirmation and follow-up study. Lastly, we confirmed that gyromitrin has a phylogenetically discontinuous distribution, having been detected exclusively in two distantly related genera (Gyromitra and Piscidiscina) belonging to separate tribes. Our genomic dataset will facilitate further investigations into the gyromitrin biosynthesis genes and their evolutionary history. With additional sampling of Geomoriaceae and Helvellaceae-two closely related families with no publicly available genomes-these data will enable comprehensive studies on the independent evolution of truffles and ecological diversification in an economically important group of pezizalean fungi.

Dirks, Alden C↗
DOE OSTI2021

On steady alternate bars forced by a localized asymmetric drag distribution in erodible channels

Studying the effect of different in-stream fluvial turbines siting on river morphodynamics allowed us to witness the onset of a time-averaged, large-scale, alternate distortion of bed elevations, which could not be exclusively related to the turbine rotor blockage. The longitudinal profiles of this two-dimensional bathymetric perturbation resemble those of steady fluvial bars. In this contribution we generalize the problem addressing a spatially impulsive, asymmetric distribution of drag force in the channel cross-section. Furthermore, this is experimentally investigated through the deployment of differently sized grids perpendicular to the flow, and analytically explored as a finite perturbation of an open channel flow over an erodible sediment layer, as described by a coupled flow–sediment shallow water equation. The steady solutions of this fluvial morphodynamic problem, physically represented by alternate bars scaling with the channel width, highlight the importance of the resonant conditions in defining the spatial extent of the bed deformation. The equations further suggest that in very shallow flows any asymmetric obstruction may lead to an upstream propagation of the steady bars, consistent with previous studies on the effects of channel curvature. In broad terms, this study provides the preliminary framework to control the onset of river meandering through imposed finite perturbations of the cross-section. In a more applied sense, it provides a tool to predict non-local scour–deposition patterns associated with the deployment of energy converters or other flow obstructions.

42 ENGINEERING↗
DOE OSTI2020

Charged particle dynamics near an X-point of a non-symmetric magnetic field with closed field lines

Understanding particle drifts in a non-symmetric magnetic field is of primary interest in designing optimized stellarators in order to minimize the neoclassical radial loss of particles. Quasisymmetry and omnigeneity, two distinct properties proposed to ensure radial localization of collisionless trapped particles in stellarators, have been explored almost exclusively for magnetic fields with nested flux surfaces. In this work, we examine radial particle confinement when all field lines are closed. We then study charged particle dynamics in the special case of a non-symmetric vacuum magnetic field with closed field lines obtained recently by Weitzner & Sengupta ( Phys. Plasmas , vol. 27, 2020, 022509). These magnetic fields can be used to construct magnetohydrodynamic equilibria for low pressure. Expanding in the amplitude of the non-symmetric fields, we explicitly evaluate the omnigeneity and quasisymmetry constraints. We show that the magnetic field is omnigeneous in the sense that the drift surfaces coincide with the pressure surfaces. However, it is not quasisymmetric according to the standard definitions.

Physics↗
DOE OSTI2026

Neural network reconstruction of the DIII-D tokamak plasma boundary using a reduced set of diagnostics

This study investigates the feasibility of reconstructing the last closed flux surface in the DIII-D tokamak using neural network models trained on reduced input feature sets, addressing an ill-posed task. Two models are compared: one trained solely on coil currents and another incorporating coil currents, plasma current and loop voltage. The model trained exclusively on coil currents achieved a mean point displacement of $0.04$ m on a held-out test set, while the inclusion of plasma current and loop voltage reduced the error to $0.03$ m. This comparison highlights the trade-offs between input feature complexity and reconstruction accuracy, demonstrating the potential of machine learning algorithms to perform effectively in data-limited environments, such as those expected in fusion power plants due to diagnostic constraints imposed by the presence of blankets and shielding.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Comparative Analysis of Corrinoid Profiles across Host-Associated and Environmental Samples

Vitamin B 12 (the cyanated form of cobalamin cofactors) is best known for its essential role in human health. In addition to its function in human metabolism, cobalamin also plays important roles in microbial metabolism and can impact microbial community function. Cobalamin is a member of the structurally diverse family of cofactors known as cobamides that are produced exclusively by certain prokaryotes. Cobamides are considered shared nutrients in microbial communities because the majority of bacteria that possess cobamide-dependent enzymes cannot synthesize cobamides de novo. Furthermore, different microbes have evolved metabolic specificity for particular cobamides, and therefore, the availability of cobamides in the environment is important for cobamide-dependent microbes. Determining the cobamides present in an environment of interest is essential for understanding microbial metabolic interactions. By examining the abundances of different cobamides in diverse environments, including 10 obtained in this study, we find that, contrary to its preeminence in human metabolism, cobalamin is relatively rare in many microbial habitats. Comparison of cobamide profiles of mammalian gastrointestinal samples and wood-feeding insects reveals that host-associated cobamide abundances vary and that fecal cobamide profiles differ from those of their host gastrointestinal tracts. Environmental cobamide profiles obtained from aquatic, soil, and contaminated groundwater samples reveal that the cobamide compositions of environmental samples are highly variable. As the only commercially available cobamide, cobalamin is routinely supplied during microbial culturing efforts. Furthermore, these findings suggest that cobamides specific to a given microbiome may yield greater insight into nutrient utilization and physiological processes that occur in these habitats.

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

Effects of Charge Sequence Pattern and Lysine-to-Arginine Substitution on the Structural Stability of Bioinspired Polyampholytes

A comprehensive study focusing on the combined influence of the charge sequence pattern and the type of positively charged amino acids on the formation of secondary structures in sequence-specific polyampholytes is presented. The sequences of interest consisting exclusively of ionizable amino acids (lysine, K; arginine, R; and glutamic acid, E) are (EKEK) 5 , (EKKE) 5 , (ERER) 5 , (ERRE) 5 , and (EKER) 5 . The stability of the secondary structure was examined at three pH values in the presence of urea and NaCl. The results presented here underscore the combined prominent effects of the charge sequence pattern and the type of positively charged monomers on secondary structure formation. Additionally, (ERRE) 5 readily aggregated across a wide range of pH. In contrast, sequences with the same charge pattern, (EKKE) 5 , as well as the sequences with the equivalent amino acid content, (ERER) 5 , exhibited no aggregate formation under equivalent pH and concentration conditions.

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

Polymorphism and Optoelectronic Properties in Crystalline Supramolecular Polymers

Supramolecular polymers can emulate some of the physical properties of covalent polymers but offer new opportunities given the possibility of designing monomers that will form highly ordered assemblies with defined shapes. Internally ordered supramolecular polymers formed through nucleation–elongation self-assembly are well-known but highly crystalline examples which exhibit important properties such as light harvesting, charge transport, and ferroelectricity are not common. We report here on a detailed study of supramolecular polymers formed in water by carboxylated naphtho-p-quinodimethane amphiphiles. We found that supramolecular polymerization of these amphiphiles in aqueous media yields crystalline assemblies with morphologies that included ribbons, helically rolled ribbons, and twisted filaments. This polymorphism was found to be controlled exclusively by repulsive electrostatic interactions controlled by the degree of protonation of the carboxylic head groups which also dictates the nature of supramolecular packing. Substoichiometric amounts of base lead to highly crystalline ribbons due to a decreased surface charge density and less electrostatic repulsion. Increasing deprotonation results in helically rolled ribbons with a different polymorph crystal lattice, whereas excessive deprotonation leads to twisted filaments with maximum surface charge density. Ribbons, helical rolled ribbons, and twisted filaments revealed an increasing red shift in their visible absorption maxima. These crystalline assemblies could be potential candidates for solar energy materials and photocatalytic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

From Layered Antiferromagnet to 3D Ferromagnet: LiMnBi-to-MnBi Magneto-Structural Transformation

Here, the intermetallic compound LiMnBi was synthesized by the two-step solid-state reaction from the elements. The synthesis temperature of 850 K was selected based on in-situ high-temperature powder X-ray diffraction data. LiMnBi crystalizes in the layered-like PbClF structure type (a = 4.3131(7) Å, c = 7.096(1) Å at 100 K, P4/nmm space group, Z = 2). LiMnBi structure is built of the alternating [MnBi] and Li layers, as determined from single-crystal X-ray diffraction data. Magnetic properties measurements and solid-state 7 Li Nuclear Magnetic Resonance data collected for polycrystalline LiMnBi samples indicate the long-range antiferromagnetic ordering of Mn sublattice at ~340 K, with no superconductivity down to 5 K detected. LiMnBi is air- and water-sensitive. In aerobic conditions, Li can be extracted from LiMnBi structure to form Li 2 O/LiOH and MnBi (NiAs structure type, P6 3 /mmc). The obtained MnBi polymorph was previously reported to be one of the strongest rare-earth-free ferromagnets, yet its bulk synthesis in powder form is cumbersome. The proposed magneto-structural transformation from ternary LiMnBi to ferromagnetic MnBi involves condensation of the MnBi4 tetrahedra upon Li deintercalation and is exclusive to LiMnBi. In contrast, ferromagnetic MnBi cannot be obtained from either isostructural NaMnBi and KMnBi, or from the structurally related CaMn 2 Bi 2 . Such a distinctive transformation in the case of LiMnBi is presumed to be due to its fitting reactivity to yield MnBi and favorable interlayer distance between [MnBi] layers, while the interlayer distance in NaMnBi and KMnBi structural analogs is unfavorably long. The studies of delithiation from the layered-like LiMnBi under different chemical environments indicate that the yield of the MnBi depends on the type of solvent used and the kinetics of the reaction. A slow rate and mild reaction media lead to a high fraction of the MnBi product. The saturation magnetization of the “as-prepared” MnBi is ~50 % of the expected value of 81.3 emu/g. Overall, this study adds a missing member to the family of ternary pnictides and illustrates how soft-chemistry methods can be used to obtain “difficult-to-synthesize” compounds.

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

Novel 3D Cubic Topology in Hybrid Lead Halides with a Symmetric Aromatic Triammonium Exhibiting Water Stability

The limitations of three-dimensional (3D) perovskites are related to their narrow structural tunability of the organic cations and their moisture sensitivity. Herein, we report a new family of 3D cubic hybrid metal halides (T-Et 6 ) 3 Pb 11 X 31 (X = I, Br), where T is 1,3,5-tris-(4-aminophenyl)benzene. The materials are synthesized through an in situ N-alkylation of T and an efficient one-step solvothermal reaction containing ethanol, initiating a tunable synthetic avenue for the acquisition of structurally complex hybrid halides with luminophores. (T-Et 6 ) 3 Pb 11 X 31 consist of an unprecedented Ia3̅ framework of [Pb 11 X 31 ] 9– one-dimensional (1D) chains embedded with (T-Et 6 ) 3+ cations, affording an overall 3D topology. Here, the constituent [Pb 11 X 31 ] 9– chains include exclusively octahedral lead halide units with clusters of face- and edge-sharing connectivity, giving rise to weak broad emission centered at ~660 nm observed at 78 K. (T-Et 6 ) 3 Pb 11 I 31 demonstrates water stability for at least 7 days. Synthesis through ambient pressure results in tunable structural variations of zero-dimensional (0D) structures rendering T 7 Pb 3 Br 27 ·DMF and T 2 Sn 3 Br 18 ·4H 2 O·0.5Br 2 , both of which feature blue PL emission at room temperature.

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

Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization

X-ray absorption spectroscopy (XAS) is a commonly employed technique for characterizing functional materials. In particular, X-ray absorption near edge spectra (XANES) encode local coordination and electronic information, and machine learning approaches to extract this information are of significant interest. To date, most ML approaches for XANES have primarily focused on using the raw spectral intensities as input, overlooking the potential benefits of incorporating spectral transformations and dimensionality reduction techniques into ML predictions. Here, in this work, we focused on systematically comparing the impact of different featurization methods on the performance of ML models for XAS analysis. We evaluated the classification and regression capabilities of these models on computed data sets and validated their performance on previously unseen experimental data sets. Our analysis revealed an intriguing discovery: the cumulative distribution function feature achieves both high prediction accuracy and exceptional transferability. This remarkably robust performance can be attributed to its tolerance to horizontal shifts in the spectra, which is crucial when validating models using experimental data. While this work exclusively focuses on XANES analysis, we anticipate that the methodology presented here will hold promise as a versatile asset to the broader spectroscopy community.

36 MATERIALS SCIENCE↗