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Results for “sample complexity analysis”

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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Laser-induced breakdown spectroscopy of light water reactor simulated used nuclear fuel: Main oxide phase

We show the analysis of light water reactor simulated used nuclear fuel using laser-induced breakdown spectroscopy (LIBS) is explored using a simplified version of the main oxide phase. The main oxide phase consists of the actinides, lanthanides, and zirconium. The purpose of this study is to develop a rapid, quantitative technique for measuring zirconium in a uranium dioxide matrix without the need to dissolve the material. A second set of materials including cerium oxide is also analyzed to determine precision and limit of detection (LOD) using LIBS in a complex matrix. Two types of samples are used in this study: binary and ternary oxide pellets. The ternary oxide, (U,Zr,Ce)O 2 pellets used in this study are a simplified version the main oxide phase of used nuclear fuel. The binary oxides, (U,Ce)O 2 and (U,Zr)O 2 are also examined to determine spectral emission lines for Ce and Zr, potential spectral interferences with uranium and baseline LOD values for Ce and Zr in a UO 2 matrix. In the spectral range of 200 to 800 nm, 33 cerium lines and 25 zirconium lines were identified and shown to have linear correlation values (R 2 ) > 0.97 for both the binary and ternary oxides. The cerium LOD in the (U,Ce)O 2 matrix ranged from 0.34 to 1.08 wt% and 0.94 to 1.22 wt% in (U,Ce,Zr)O 2 for 33 of Ce emission lines. The zirconium limit of detection in the (U,Zr)O 2 matrix ranged from 0.84 to 1.15 wt% and 0.99 to 1.10 wt% in (U,Ce,Zr)O 2 for 25 Zr lines. Finally, the effect of multiple elements in the plasma and the impact on the LOD is discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Decoupling Mesoscale Functional Response in PLZT across the Ferroelectric–Relaxor Phase Transition with Contact Kelvin Probe Force Microscopy and Machine Learning

Relaxor ferroelectrics exhibit a range of interesting material behavior, including high electromechanical response, polarization rotations, as well as temperature and electric field-driven phase transitions. The origin of this unusual functional behavior remains elusive due to limited knowledge on polarization dynamics at the nanoscale. Piezoresponse force microscopy and associated switching spectroscopy provide access to local electromechanical properties on the micro- and nanoscale, which can help to address some of these gaps in our knowledge. However, these techniques are inherently prone to artefacts caused by signal contributions emanating from electrostatic interactions between tip and sample. Understanding functional behavior of complex, disordered systems like relaxor materials with unknown electromechanical properties therefore requires a technique that allows distinguishing between electromechanical and electrostatic response. Here, contact Kelvin probe force microscopy (cKPFM) is used to gain insight into the evolution of local electromechanical and capacitive properties of a representative relaxor material lead lanthanum zirconate across the phase transition from a ferroelectric to relaxor state. The obtained multidimensional data set was processed using an unsupervised machine learning algorithm to detect variations in functional response across the probed area and temperature range. Further analysis showed the formation of two separate cKPFM response bands below 50 °C, providing evidence for polarization switching. At higher temperatures only one band is observed, indicating an electrostatic origin of the measured response. In addition, the junction potential difference, which was extracted from the cKPFM data, becomes independent of the temperature in the relaxor state. As a result, the combination of this multidimensional voltage spectroscopy technique and machine learning allows to identify the origin of the measured functional response and to decouple ferroelectric from electrostatic phenomena necessary to understand the functional behavior of complex, disordered systems like relaxor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Diffusion and recrystallization of B implanted in crystalline and pre-amorphized Ge in the presence of F

Although the diffusion control and dopant activation of Ge p-type junctions are straightforward when using B{sup +} implantation, the use of the heavier BF{sub 2}{sup +} ions or even BF{sup +} is still favored in terms of shallow junction formation and throughput—because implants can be done at higher energies, which can give higher beam currents and beam stability—and thus the understanding of the effect of F co-doping becomes important. In this work, we have investigated diffusion and end-of-range (EOR) defect formation for B{sup +}, BF{sup +}, and BF{sub 2}{sup +} implants in crystalline and pre-amorphized Ge, employing rapid thermal annealing at 600 °C and 800 °C for 10 s. It is demonstrated that the diffusion of B is strongly influenced by the temperature, the presence of F, and the depth of amorphous/crystalline interface. The B and F diffusion profiles suggest the formation of B–F complexes and enhanced diffusion by interaction with point defects. In addition, the strong chemical effect of F is found only for B in Ge, while such an effect is vanishingly small for samples implanted with F alone, or co-implanted with P and F, as evidenced by the high residual F concentration in the B-doped samples after annealing. After 600 °C annealing for 10 s, interstitial-induced compressive strain was still observed in the EOR region for the sample implanted with BF{sup +}, as measured by X-ray diffraction. Further analysis by cross-sectional transmission electron microscopy showed that the {311} interstitial clusters are the majority type of EOR defects. The impact of these {311} defects on the electrical performance of Ge p{sup +}/n junctions formed by BF{sup +} implantation was evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Size Effect of Local Current-Voltage Characteristics of MX 2 Nanoflakes: Local Density of States Reconstruction from Scanning Tunneling Microscopy Experiments

Local current-voltage characteristics for low-dimensional transition-metal dichalcogenides (LDTMD), as well as the reconstruction of their local density of states (LDOS) from scanning tunneling microscopy (STM) experiments, are of fundamental interest and can be useful for advanced applications. Most of the existing models either have limited applicability for complex-shaped LDTMDs (e.g., those based on the Simmons approach) or require solving of an ill-defined integral equation to deconvolute the unknown LDOS (e.g., those based on the Tersoff approach). Using a serial expansion of the Tersoff formulas, we propose a flexible method to reconstruct the LDOS from local current-voltage characteristics measured in STM experiments. We establish a set of key physical parameters, which characterize the tunneling current of a STM-probe–sample contact and the sample LDOS expanded in Gaussian functions. Using a direct variational method coupled with probabilistic analysis, we determine these parameters from the STM experiments for MoS2 nanoflakes with different numbers of layers. The main result is the reconstruction of the LDOS in a relatively wide energy range around the Fermi level, which allows us to gain insight into the local band structure of LDTMDs. The reconstructed LDOS reveal pronounced size effects for the single-layer, two-layer, and three-layer MoS 2 nanoflakes, which we relate to the low dimensionality and strong bending or corrugation of the nanoflakes. We hope that the proposed elaboration of the Tersoff approach, allowing LDOS reconstruction, will be of critical interest for the quantitative description of STM experiments and also of use to better understand the microscopic physical aspects of the surface, strain, and bending contributions to the LDTMDs’ electronic properties.

42 ENGINEERING↗
DOE OSTI2023

Physicochemical characterization and source apportionment of Arctic ice-nucleating particles observed in Ny-Ålesund in autumn 2019

Abstract. Ice-nucleating particles (INPs) initiate primary ice formation in Arctic mixed-phase clouds (MPCs), altering cloud radiative properties and modulating precipitation. For atmospheric INPs, the complexity of their spatiotemporal variations, heterogeneous sources, and evolution via intricate atmospheric interactions challenge the understanding of their impact on microphysical processes in Arctic MPCs and induce an uncertain representation in climate models. In this work, we performed a comprehensive analysis of atmospheric aerosols at the Arctic coastal site in Ny-Ålesund (Svalbard, Norway) from October to November 2019, including their ice nucleation ability, physicochemical properties, and potential sources. Overall, INP concentrations (NINP) during the observation season were approximately up to 3 orders of magnitude lower compared to the global average, with several samples showing degradation of NINP after heat treatment, implying the presence of proteinaceous INPs. Particle fluorescence was substantially associated with INP concentrations at warmer ice nucleation temperatures, indicating that in the far-reaching Arctic, aerosols of biogenic origin throughout the snow- and ice-free season may serve as important INP sources. In addition, case studies revealed the links between elevated NINP and heat lability, fluorescence, high wind speeds originating from the ocean, augmented concentration of coarse-mode particles, and abundant organics. Backward trajectory analysis demonstrated a potential connection between high-latitude dust sources and high INP concentrations, while prolonged air mass history over the ice pack was identified for most scant INP cases. The combination of the above analyses demonstrates that the abundance, physicochemical properties, and potential sources of INPs in the Arctic are highly variable despite its remote location.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

AGR-3/4 Irradiation Test Train Disassembly and Component Metrology First Look Report

The AGR-3/4 experiment was designed to study fission product transport within graphitic matrix material and nuclear-grade graphite. To this end, this experiment consisted of 12 capsules, each fueled with 4 compacts containing UCO TRISO particles as driver fuel and 20 UCO designed-to-fail (DTF) fuel particles in each compact. The DTF fuel was fabricated with a thin pyrocarbon layer which was intended to fail during irradiation and provide a source of fission products. These fission products could then migrate through the compact and into the surrounding concentric rings of graphitic matrix material and/or nuclear graphite. Through post-irradiation examination (PIE) of the rings (including physical sampling and gamma scanning) fission product concentration profiles within the rings can be determined. These data can be used to elucidate fission product transport parameters (e.g. diffusion coefficients within the test materials) which will be used to inform and refine models of fission product transport. After irradiation in the Advanced Test Reactor (ATR) had been completed in April 2014, the AGR-3/4 experiment was shipped to the Hot Fuel Examination Facility (HFEF) at the Materials and Fuels Complex (MFC) for inspection, disassembly, and metrology. The AGR-3/4 test train was received at MFC in two separate shipments between February and April 2015. Visual examinations of the test train exterior did not indicate dimensional distortion, and only two small discolored areas were observed at the bottom of Capsules 8 and 9. No corresponding discoloration was found on the inside of these capsules, however. Prior to disassembly, the two test train sections were subject to analysis via the Precision Gamma Scanner (PGS), which did not indicate that any gross fuel relocation had occurred. A series of specialized tools (including clamps, cutters, and drills) had been designed and fabricated in order to carry out test train disassembly and recovery of capsule components (graphite rings and fuel compacts). This equipment performed well for separating each capsule in the test train and extracting the capsule components. Only a few problems were encountered. In one case, the outermost ring (the sink ring) was cracked during removal of the capsule through tubes. Although the sink ring will be analyzed in order to obtain a mass balance of fission products in the experiment, these cracks do not pose a major concern because the sink ring will not be analyzed in detail to obtain the spatial distribution of fission products. In Capsules 4 and 5, the compacts could not be removed from the inner rings. Strategies for removing the compacts are being evaluated. Sampling the inner rings with the compacts in-place is also an option. Dimensional measurements were made on the compacts, inner rings, outer rings, and sink rings. The diameters of all compacts decreased by 0.5 to 2.0 %. Generally, the extent of diametric shrinkage increased linearly with increasing neutron fluence. Most compact lengths also decreased. Compact lengths decreased with increasing fluence, reaching maximum shrinkage of about 0.9 % at a fast fluence of 4.0x10 25 n/m 2 E > 0.18 MeV. Above this fluence, the extent of length shrinkage appeared to decrease with fluence, and two compacts from Capsule 7 were found to have slightly increased in length (< 0.1 %) after a fluence of 5.2x10 25 n/m 2 .

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

AGR-3/4 Irradiation Test Train Disassembly and Component Metrology First Look Report

The AGR-3/4 experiment was designed to study fission product transport within graphitic matrix material and nuclear-grade graphite. To this end, this experiment consisted of 12 capsules, each fueled with 4 compacts containing UCO TRISO particles as driver fuel and 20 UCO designed-to-fail (DTF) fuel particles in each compact. The DTF fuel was fabricated with a thin pyrocarbon layer which was intended to fail during irradiation and provide a source of fission products. These fission products could then migrate through the compact and into the surrounding concentric rings of graphitic matrix material and/or nuclear graphite. Through post-irradiation examination (PIE) of the rings (including physical sampling and gamma scanning) fission product concentration profiles within the rings can be determined. These data can be used to elucidate fission product transport parameters (e.g. diffusion coefficients within the test materials) which will be used to inform and refine models of fission product transport. After irradiation in the Advanced Test Reactor (ATR) had been completed in April 2014, the AGR-3/4 experiment was shipped to the Hot Fuel Examination Facility (HFEF) at the Materials and Fuels Complex (MFC) for inspection, disassembly, and metrology. The AGR-3/4 test train was received at MFC in two separate shipments between February and April 2015. Visual examinations of the test train exterior did not indicate dimensional distortion, and only two small discolored areas were observed at the bottom of Capsules 8 and 9. No corresponding discoloration was found on the inside of these capsules, however. Prior to disassembly, the two test train sections were subject to analysis via the Precision Gamma Scanner (PGS), which did not indicate that any gross fuel relocation had occurred. A series of specialized tools (including clamps, cutters, and drills) had been designed and fabricated in order to carry out test train disassembly and recovery of capsule components (graphite rings and fuel compacts). This equipment performed well for separating each capsule in the test train and extracting the capsule components. Only a few problems were encountered. In one case, the outermost ring (the sink ring) was cracked during removal of the capsule through tubes. Although the sink ring will be analyzed in order to obtain a mass balance of fission products in the experiment, these cracks do not pose a major concern because the sink ring will not be analyzed in detail to obtain the spatial distribution of fission products. In Capsules 4 and 5, the compacts could not be removed from the inner rings. Strategies for removing the compacts are being evaluated. Sampling the inner rings with the compacts in-place is also an option. Dimensional measurements were made on the compacts, inner rings, outer rings, and sink rings. The diameters of all compacts decreased by 0.5 to 2.0 %. Generally, the extent of diametric shrinkage increased linearly with increasing neutron fluence. Most compact lengths also decreased. Compact lengths decreased with increasing fluence, reaching maximum shrinkage of about 0.9 % at a fast fluence of 4.0x1025 n/m2 E > 0.18 MeV. Above this fluence, the extent of length shrinkage appeared to decrease with fluence, and two compacts from Capsule 7 were found to have slightly increased in length (< 0.1 %) after a fluence of 5.2x1025 n/m2.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Negative linear compressibility and complex phase behaviour in 7 Li 2 CO 3

We present a combination of neutron powder-diffraction measurements demonstrating negative linear compressibility and irregular thermal expansion in 7 Li 2 CO 3 . This is shown to be due to an interplay between the tilting of the rigid carbonate group and the shear strain in the unit cell, which leads to a first-order transition from monoclinic to hexagonal symmetry. The phase evolution is shown to be highly sensitive to the level of hydrostaticity in the sample. Under hydrostatic conditions, the sample begins transformation at 8.5 GPa leading to a change from tetrahedral to octahedral Li coordination. Symmetry adapted basis mode analysis, combined with density functional theoretical (DFT) calculations and Raman spectroscopy, is used to show that this transition is reverse proper ferroelastic in nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Partitioning of oxygen isotopes during the aqueous solvation of nitric acid

Mixtures of water and inorganic acids show differences in isotopic composition between the vapor and liquid phases, reportedly even at an azeotrope. A recent reactive azeotropy analysis rationalized this by allowing for differences in stable isotope composition between bound solvation complexes and the bulk liquid. In this study, a mixture of water and nitric acid was examined experimentally to determine whether or not significant differences in stable isotope composition exist between bound solvation complexes and the bulk solution. A Rayleigh distillation was conducted using a solution of nitric acid and water. During the distillation, it was expected that bulk water would be vaporized first while (bound) water involved with hydrating the acid would be vaporized at later times along with the acid. Samples of both distillate and residual liquid were collected over time intervals and analyzed to determine oxygen and nitrogen stable isotope composition using isotope ratio mass spectrometry. Comparative samples were collected from the distillation of water alone. The measured oxygen fractionation factors suggest that the acid is preferentially hydrated with 18 O-enriched water, compared to the unbound, or bulk, water. Preferential coordination of 18 O-enriched water with the dissolved acid is consistent with heavier water forming stronger bonds relative to light water. Here, the results imply that isotope-dependent partitioning between bulk solvent and dissolved complexes may prove necessary in developing accurate descriptions of isotope fractionation during vapor-liquid equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Characterization of proton conducting blend polymer electrolyte using PVA-PAN doped with NH{sub 4}SCN

Polymer electrolytes with proton conductivity based on blend polymer using polyvinyl alcohol (PVA) and poly acrylo nitrile (PAN) doped with ammonium thiocyanate have been prepared by solution casting method using DMF as solvent. The complex formation between the blend polymer and the salt has been confirmed by FTIR Spectroscopy. The amorphous nature of the blend polymer electrolytes have been confirmed by XRD analysis. The highest conductivity at 303 K has been found to be 3.25 × 10{sup −3} S cm{sup −1} for 20 mol % NH{sub 4}SCN doped 92.5PVA:7.5PAN system. The increase in conductivity of the doped blend polymer electrolytes with increasing temperature suggests the Arrhenius type thermally activated process. The activation energy is found to be low (0.066 eV) for the highest conductivity sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value in terms of giving guidelines for atomic level design of catalytic systems, it is very desirable to readily evaluate a sensitivity analysis for a given model. The result of such a sensitivity analysis quantitatively expresses the dependency of the turnover frequency, being the main output variable, on the rate constants entering the model. In the past the application of sensitivity analysis, such as Degree of Rate Control, has been hampered by its exuberant computational effort required to accurately sample numerical derivatives of a property that is obtained from a stochastic simulation method. Here in this study we present an efficient and robust three stage approach that is capable of reliably evaluating the sensitivity measures for stiff microkinetic models as we demonstrate using CO oxidation on RuO 2 (110) as a prototypical reaction. In a first step, we utilize the Fisher Information Matrix for filtering out elementary processes which only yield negligible sensitivity. Then we employ an estimator based on linear response theory for calculating the sensitivity measure for non-critical conditions which covers the majority of cases. Finally we adopt a method for sampling coupled finite differences for evaluating the sensitivity measure of lattice based models. This allows efficient evaluation even in critical regions near a second order phase transition that are hitherto difficult to control. The combined approach leads to significant computational savings over straightforward numerical derivatives and should aid in accelerating the nano scale design of heterogeneous catalysts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

PanFP: Pangenome-based functional profiles for microbial communities

For decades there has been increasing interest in understanding the relationships between microbial communities and ecosystem functions. Current DNA sequencing technologies allows for the exploration of microbial communities in two principle ways: targeted rRNA gene surveys and shotgun metagenomics. For large study designs, it is often still prohibitively expensive to sequence metagenomes at both the breadth and depth necessary to statistically capture the true functional diversity of a community. Although rRNA gene surveys provide no direct evidence of function, they do provide a reasonable estimation of microbial diversity, while being a very cost effective way to screen samples of interest for later shotgun metagenomic analyses. However, there is a great deal of 16S rRNA gene survey data currently available from diverse environments, and thus a need for tools to infer functional composition of environmental samples based on 16S rRNA gene survey data. As a result, we present a computational method called pangenome based functional profiles (PanFP), which infers functional profiles of microbial communities from 16S rRNA gene survey data for Bacteria and Archaea. PanFP is based on pangenome reconstruction of a 16S rRNA gene operational taxonomic unit (OTU) from known genes and genomes pooled from the OTU s taxonomic lineage. From this lineage, we derive an OTU functional profile by weighting a pangenome s functional profile with the OTUs abundance observed in a given sample. We validated our method by comparing PanFP to the functional profiles obtained from the direct shotgun metagenomic measurement of 65 diverse communities via Spearman correlation coefficients. These correlations improved with increasing sequencing depth, within the range of 0.8 0.9 for the most deeply sequenced Human Microbiome Project mock community samples. PanFP is very similar in performance to another recently released tool, PICRUSt, for almost all of survey data analysed here. But, our method is unique in that any OTU building method can be used, as opposed to being limited to closed reference OTU picking strategies against specific reference sequence databases. In conclusion, we developed an automated computational method, which derives an inferred functional profile based on the 16S rRNA gene surveys of microbial communities. The inferred functional profile provides a cost effective way to study complex ecosystems through predicted comparative functional metagenomes and metadata analysis. All PanFP source code and additional documentation are freely available online at GitHub.

16S rRNA survey↗
DOE OSTI2024

LYNM PE1 Pre-Experiment A Site Characterization Report

Underground chemical explosive experiments such as LYNM PE1 generate large multiphenomenological datasets, require complex site preparation and build out, and utilize cutting edge models and analysis techniques to analyze and simulate the explosion-induced signals. This wide range of outcomes makes it a necessity to thoroughly characterize the testbed in advance of experiments in a way that complements the wide suite of data being generated. Here, we present a broad overview of the site characterization work and data collection that was conducted before Experiment A, which is the first in a series of three PE1 experiments. This work includes, but is not limited to, geologic mapping, physical sample collection, analysis of material properties, geophysical borehole logging, and in-situ measurements. This information was collected by a large, dedicated team and was used to inform site construction, finalize instrumentation placement, generate Geologic Framework Models, feed pre-experiment predictions, and facilitate post-experiment data analysis

58 GEOSCIENCES↗
DOE OSTI2024

LYNM PE1 Pre-Experiment A Site Characterization Report

Underground chemical explosive experiments such as LYNM PE1 generate large multi-phenomenological datasets, require complex site preparation and build out, and utilize cutting edge models and analysis techniques to analyze and simulate the explosion-induced signals. This wide range of outcomes makes it a necessity to thoroughly characterize the testbed in advance of experiments in a way that complements the wide suite of data being generated. Here, we present a broad overview of the site characterization work and data collection that was conducted before Experiment A, which is the first in a series of three PE1 experiments. This work includes, but is not limited to, geologic mapping, physical sample collection, analysis of material properties, geophysical borehole logging, and in-situ measurements. This information was collected by a large, dedicated team and was used to inform site construction, finalize instrumentation placement, generate Geologic Framework Models, feed pre-experiment predictions, and facilitate post-experiment data analysis.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2019

High-Temperature Oxidation of Stellite 12 Hardfacings: Effect of Mo on Characteristics of Oxide Scale

This study aims to understand the oxide scale formation on the surfaces of commercial and Mo (10 wt.%)-modified Stellite 12 hardfacings deposited on 4140 steel. For this purpose, samples of the hardfacings were isothermally oxidized in air at various temperatures in between 500 and 900 °C for 30 h. As a result of changes in the microstructure upon Mo addition, about 50% higher mass gain at all oxidation temperatures was observed. The characteristics of the developed oxide scales were examined by utilizing Raman spectroscopy, scanning electron microscopy and x-ray diffraction analysis. The oxide scale formed over Stellite 12 consisted of CoO-, Co{sub 3}O{sub 4-} and Cr{sub 2}O{sub 3}-type oxides, while additionally CoMoO{sub 4}-type complex oxide was detected on Mo-modified hardfacing, more likely at the alloy–scale interface. On the basis of findings of isothermal oxidation tests, the formation mechanisms of this complex oxide imposing better wear resistance as reported in our previous studies were explained during high-temperature wear testing, i.e., dynamic oxidation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Azeotropic isotopologues

Isotopologues are molecular species differing only in their stable isotope composition. For example, the isotopologues of water include HOH , DOD , and HOD . The possibility of reactive azeotropy among isotopologues of the same molecule is explored within the ideal gas/ideal solution assumption. The chemical equilibrium enabling azeotropy may involve isotope exchange reactions or may involve more complicated dissociation/solvation chemistry. Azeotropy among isotopologues appears possible in the presence of isotope exchange reactions and with simple dissociation or combination reactions. However, for such chemical reactions, the isotope fractionation factors must be unity, that is, isotope ratios are identical in the vapor and liquid phases. This is not consistent with experimental observations that isotope fractionation factors can differ from unity at an azeotrope. More complex solvation chemistry, wherein the isotopic composition in the solvation shell differs slightly from that of the bulk solvent, can lead to an azeotrope for which the isotope fractionation factor is not unity. Possible azeotropy among the isotopologues of water is then considered. Experiments to directly quantify water isotopologue compositions at the elevated temperatures and pressures anticipated for azeotropy are described. Furthermore the paper concludes with a discussion of the potential impact of azotropic isotopologues on the azeotropic extraction and isotopic analysis of soil water and on the interpretation of isotopic signatures in geological and cosmological samples.

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

Induction ultrafast sintering

This study proposes and demonstrates induction ultrafast sintering (IUS), which enables rapid densification of refractory and other materials via two contactless modalities: direct IUS (d-IUS), where heating occurs through electromagnetic coupling with the sample, and susceptor IUS (s-IUS), where heating is achieved indirectly via an induction-heated metal case. Ultrahigh heating rates of ∼75 to >450 °C/s and temperatures exceeding 2500 °C are readily achieved. Both d-IUS and s-IUS densify molybdenum to high densities within 120 s, with only ∼1–3 % porosity observed by image analysis. Similarly, 3 mol % yttria-stabilized zirconia (3YSZ) reaches ∼97 % relative density in 30 s via s-IUS. This study further demonstrates ultrafast reactive sintering of two difficult-to-sinter materials: a refractory compositionally complex alloy–carbide (RCCA–CCC) composite, NbMoTaW–(Nb 0.37 Mo 0.11 Ta 0.39 W 0.13 ) 2 C, using d-IUS, and a compositionally complex silicide (CCS), (Mo 1/3 Nb 1/3 Zr 1/3 )Si 2 , using s-IUS. This IUS platform offers a versatile route for high-throughput materials discovery and energy-efficient fabrication of bulk refractory materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Representative Day Selection Using Statistical Bootstrapping for Accelerating Annual Distribution Simulations

Capturing technical and economic impacts of solar photovoltaics (PV) and other distributed energy resources (DERs) on electric distribution systems can require high-time resolution (e.g. 1 minute), long-duration (e.g. 1 year) simulations. However, such simulations can be computationally prohibitive, particularly when including complex control schemes in quasi-steady-state time series (QSTS) simulation. Various approaches have been used in the literature to down select representative time segments (e.g. days), but typically these are best suited for lower time resolutions or consider only a single data stream (e.g. PV production) for selection. We present a statistical approach that combines stratified sampling and bootstrapping to select representative days while also providing a simple method to reassemble annual results. We describe the approach in the context of a recent study with a utility partner. This approach enables much faster QSTS analysis by simulating only a subset of days, while maintaining accurate annual estimates.

14 SOLAR ENERGY↗