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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Plutonium oxide melt structure and covalency

Advances in nuclear power reactors include the use of mixed oxide fuel, containing uranium and plutonium oxides. The high-temperature behaviour and structure of PuO 2-x above 1,800 K remain largely unexplored, and these conditions must be considered for reactor design and planning for the mitigation of severe accidents. Here, in this study, we measure the atomic structure of PuO 2-x through the melting transition up to 3,000 +/- 50 K using X-ray scattering of aerodynamically levitated and laser-beam-heated samples, with O/Pu ranging from 1.57 to 1.76. Liquid structural models consistent with the X-ray data are developed using machine-learned interatomic potentials and density functional theory. Molten PuO 1.76 contains some degree of covalent Pu-O bonding, signalled by the degeneracy of Pu 5f and O 2p orbitals. The liquid is isomorphous with molten CeO 1.75 , demonstrating the latter as a non-radioactive, non-toxic, structural surrogate when differences in the oxidation potentials of Pu and Ce are accounted for. These characterizations provide essential constraints for modelling pertinent to reactor safety design. The molten structure of plutonium oxide-a component of mixed oxide nuclear fuels-is measured, showing some degree of covalent bonding. Its atomic structure is similar to that of cerium oxide, which could be a non-radioactive structural surrogate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Towards scanning nanostructure X-ray microscopy

This article demonstrates spatial mapping of the local and nanoscale structure of thin film objects using spatially resolved pair distribution function (PDF) analysis of synchrotron X-ray diffraction data. This is exemplified in a lab-on-chip combinatorial array of sample spots containing catalytically interesting nanoparticles deposited from liquid precursors using an ink-jet liquid-handling system. A software implementation is presented of the whole protocol, including an approach for automated data acquisition and analysis using the atomic PDF method. The protocol software can handle semi-automated data reduction, normalization and modeling, with user-defined recipes generating a comprehensive collection of metadata and analysis results. By slicing the collection using included functions, it is possible to build images of different contrast features chosen by the user, giving insights into different aspects of the local structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Intelligent Electrochemical Sensors for Precise Identification of Volatile Organic Compounds Enabled by Neural Network Analysis

The volatile organic compounds (VOCs) in a wide spectrum of categories were identified as biomarkers in aquatic environments, playing an important role in marine and freshwater ecology and global atmospheric chemistry. VOCs released from biofuel have also attracted increasing attention. Although the importance has been recognized, the portable detection and analysis methods of VOC in aquatic systems have not yet been well developed and understood. Here, in this work, we innovatively proposed an intelligent electrochemical sensing approach to classify and quantify VOCs in solution. Utilizing the cyclic voltammetry (CV) method with an ionic liquid (IL)-based electrolyte, we analyzed 50 μL samples of various VOC analytes, including acetic acid (AC), acetone, dimethylformamide (DMF), dimethyl sulfoxide (DMSO), ethanol, formaldehyde, formic acid, methanol, methyl formate (MF), toluene, and a formaldehyde-methanol mixture, along with deionized water (DI water). The generated voltammograms were subsequently analyzed using our uniquely designed and optimized 1-D convolutional neural network (1D-CNN). This deep-learning algorithm achieved a 99.09% accuracy in VOC classification validated through fivefold cross-validation and demonstrated an impressive 94.4% test accuracy for methanol detection within a 10 μL error range. For quantification, the system accurately categorized methanol volumes ranging from 0 to 50 μL in 10 μL increments, achieving a 98.18% accuracy. A notable linear correlation (R2 = 95.56%) was found between max current density at the oxidation peak and methanol volume, with the limit of detection (LOD) at 9.3 μL. Such a sensing method exhibits potential for portability, high accuracy, and generalization in the classification and quantification, ultimately reshaping the realm of VOC analysis in solution.

42 ENGINEERING↗
DOE OSTI2025

Marine Boundary Layer Cloud Boundaries and Phase Estimation Using Airborne Radar and In Situ Measurements During the SOCRATES Campaign over Southern Ocean

The Southern Ocean Clouds, Radiation, Aerosol Transport Experimental Study (SOCRATES) was an aircraft-based campaign (15 January–26 February 2018) that deployed in situ probes and remote sensors to investigate low-level clouds over the Southern Ocean (SO). A novel methodology was developed to identify cloud boundaries and classify cloud phases in single-layer, low-level marine boundary layer (MBL) clouds below 3 km using the HIAPER Cloud Radar (HCR) and in situ measurements. The cloud base and top heights derived from HCR reflectivity, Doppler velocity, and spectrum width measurements agreed well with corresponding lidar-based and in situ estimates of cloud boundaries, with mean differences below 100 m. A liquid water content–reflectivity (LWC-Z) relationship, LWC = 0.70Z0.29, was derived to retrieve the LWC and liquid water path (LWP) from HCR profiles. The cloud phase was classified using HCR measurements, temperature, and LWP, yielding 40.6% liquid, 18.3% mixed-phase, and 5.1% ice samples, along with drizzle (29.1%), rain (3.2%), and snow (3.7%) for drizzling cloud cases. The classification algorithm demonstrates good consistency with established methods. This study provides a framework for the boundary and phase detection of MBL clouds, offering insights into SO cloud microphysics and supporting future efforts in satellite retrievals and climate model evaluation.

MBL clouds over Southern Ocean↗
DOE OSTI2020

Data from Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity

Annotation of untargeted high-resolution full-scan LC-MS metabolomics data remains challenging due to individual metabolites generating multiple LC-MS peaks arising from isotopes, adducts, and fragments. Adduct annotation is a particular challenge, as the same mass difference between peaks can arise from adduct formation, fragmentation, or different biological species. To address this, here we describe a buffer modification workflow (BMW) in which the same sample is run by LC-MS in both liquid chromatography solvent with 14NH3–acetate buffer and in solvent with the buffer modified with 15NH3–formate. Buffer switching results in characteristic mass and signal intensity changes for adduct peaks, facilitating their annotation. This relatively simple and convenient chromatography modification annotated yeast metabolomics data with similar effectiveness to growing the yeast in isotope-labeled media. Application to mouse liver data annotated both known metabolite and known adduct peaks with 95% accuracy. Overall, it identified 26% of ∼27 000 liver LC-MS features as putative metabolites, of which ∼2600 showed HMDB or KEGG database formula match. This workflow is well suited to biological samples that cannot be readily isotope labeled, including plants, mammalian tissues, and tumors.

Conversion↗
DOE OSTI2022

Measurements of the thermal conductivity of reference liquids using a modified transient hot-wire needle probe

Many power generation processes feature some type of working fluid that plays a critical role in the transfer of heat throughout the system. To optimize thermal efficiencies, an accurate characterization of the temperature-dependent thermal conductivity of the fluid is needed. Herein, this study develops a time-domain Modified Transient Hot-wire Needle Probe to overcome phenomena that have impaired traditional measurement techniques when the fluid is both corrosive and at an elevated temperature. First, the physical design of the instrument is presented to demonstrate features that limit interference from corrosion, electrical conduction, and convective and radiative heat transfer. Next, a governing equation for 1D (radial) heat conduction is fully developed using the thermal quadrupoles technique. A finite-element study is performed for validation. A sensitivity analysis is done to assess the time-dependent influence of critical parameters in the governing equation for several samples. Finally, thermal conductivity measurements are presented for seven different liquid substances by fitting the thermal model to experimental data across a range of temperatures. Reference correlations are included for comparison. The sample thermal conductivity and ambient temperature of the experimental conditions range from 0.125–16.5$\frac{W}{m·K}$ and 10–400°C, respectively. The total uncertainty, comprised of both the experimental design and fitting process, of all measurements is quantified.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Improved Annotation of Untargeted Metabolomics Data through Buffer Modifications That Shift Adduct Mass and Intensity

Annotation of untargeted high-resolution full-scan LC-MS metabolomics data remains challenging due to individual metabolites generating multiple LC-MS peaks arising from isotopes, adducts and fragments. Adduct annotation is a particular challenge, as the same mass difference between peaks can arise from adduct formation, fragmentation, or different biological species. To address this, here we describe a Buffer Modification Workflow (BMW), in which the same sample is run by LC-MS in both liquid chromatography solvent with 14 NH 3 -acetate buffer, and in solvent with the buffer modified with 15 NH 3 -formate. Buffer switching results in characteristic mass and signal intensity changes for adduct peaks, facilitating their annotation. This relatively simple and convenient chromatography modification annotated yeast metabolomics data with similar effectiveness to growing the yeast in isotope-labeled media. Application to mouse liver data annotated both known metabolite and known adduct peaks with 95% accuracy. Altogether, it identified 26% of ~ 27,000 liver LC-MS features as putative metabolites, of which ~ 2600 showed HMDB or KEGG database formula match. This workflow is well-suited to biological samples that cannot be readily isotope labeled, including plants, mammalian tissues, and tumors.

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

Workflow for High-throughput Screening of Enzyme Mutant Libraries Using Matrix-assisted Laser Desorption/Ionization Mass Spectrometry Analysis of Escherichia coli Colonies

High-throughput molecular screening of microbial colonies and DNA libraries are critical procedures that enable applications such as directed evolution, functional genomics, microbial identification, and creation of engineered microbial strains to produce high-value molecules. A promising chemical screening approach is the measurement of products directly from microbial colonies via optically guided matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS). Measuring the compounds from microbial colonies bypasses liquid culture with a screen that takes approximately 5 s per sample. We describe a protocol combining a dedicated informatics pipeline and sample preparation method that can prepare up to 3,000 colonies in under 3 h. The screening protocol starts from colonies grown on Petri dishes and then transferred onto MALDI plates via imprinting. The target plate with the colonies is imaged by a flatbed scanner and the colonies are located via custom software. The target plate is coated with MALDI matrix, MALDI-MS analyzes the colony locations, and data analysis enables the determination of colonies with the desired biochemical properties. This workflow screens thousands of colonies per day without requiring additional automation. The wide chemical coverage and the high sensitivity of MALDI-MS enable diverse screening projects such as modifying enzymes and functional genomics surveys of gene activation/inhibition libraries.

Choe, Kisurb↗
DOE OSTI2021

Experimental realization of classical Z 2 spin liquids in a programmable quantum device

We build and probe a Z 2 spin liquid in a programmable quantum device, the D-Wave DW-2000Q. Specifically, we observe the classical eight-vertex and six-vertex (spin ice) states and transitions between them. To realize this state of matter, we design a Hamiltonian with combinatorial gauge symmetry using only pairwise-qubit interactions and a transverse field, i.e., interactions which are accessible in this quantum device. The combinatorial gauge symmetry remains exact along the full quantum annealing path, landing the system onto the classical eight-vertex model at the endpoint of the path. The output configurations from the device allow us to directly observe the loop structure of the classical model. Moreover, we deform the Hamiltonian so as to vary the weights of the eight vertices and show that we can selectively attain the classical six-vertex (ice) model, or drive the system into a ferromagnetic state. Additionally, we present studies of the classical phase diagram of the system as a function of the eight-vertex deformations and effective temperature, which we control by varying the relative strengths of the programmable couplings, and we show that the experimental results are consistent with theoretical analysis. Finally, we identify additional capabilities that, if added to these devices, would allow us to realize Z 2 quantum spin liquids on which to build topological qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deuterium retention in pre-lithiated samples and Li–D co-deposits in the DIII-D tokamak

Divertor designs involving liquid lithium have been proposed as an alternative to solid designs and wall conditioning techniques. However, Li affinity with tritium poses a risk for the fuel cycle. This study investigates deuterium retention in pre-lithiated samples and Li–D co-deposits in the DIII-D tokamak, making for the first time a direct comparison between Li–D co-deposits and pre-deposited Li films. Samples were exposed to H-mode plasmas in the far scrape-off layer (SOL), and Li powder was injected in-situ with the impurity powder dropper to study the uniformity of Li coatings, and the dependence of fuel retention on Li thickness. The results show that at temperatures below the melting point of lithium, deuterium retention is independent of the thickness of pre-deposited Li layers, with Li–D co-deposits being the primary factor for fuel retention. Both pre-deposited and in-situ deposited Li showed lower erosion than predicted by sputtering yield calculations. These results suggest that fuel retention in fusion reactors using lithium in the divertor will likely be dominated by co-deposits rather than in the divertor itself. If one desires to use Li to achieve flatter temperature profiles, operando Li injection is advantageous over pre-deposited Li films, at least at temperatures below the melting point of lithium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

An automated liquid jet for fluorescence dosimetry and microsecond radiolytic labeling of proteins

X-ray radiolytic labeling uses broadband X-rays for in situ hydroxyl radical labeling to map protein interactions and conformation. High flux density beams are essential to overcome radical scavengers. However, conventional sample delivery environments, such as capillary flow, limit the use of a fully unattenuated focused broadband beam. An alternative is to use a liquid jet, and we have previously demonstrated that use of this form of sample delivery can increase labeling by tenfold at an unfocused X-ray source. Here we report the first use of a liquid jet for automated inline quantitative fluorescence dosage characterization and sample exposure at a high flux density microfocused synchrotron beamline. Our approach enables exposure times in single-digit microseconds while retaining a high level of side-chain labeling. This development significantly boosts the method’s overall effectiveness and efficiency, generates high-quality data, and opens up the arena for high throughput and ultrafast time-resolved in situ hydroxyl radical labeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Sample Testing Basket: Design and Capabilities Report

SFR designs all require integral components that can withstand prolonged submersion in the liquid sodium primary coolant as well as in the gas space of the reactor vessel. Materials are often desired to withstand these conditions for the lifetime of the reactor. The Sample Testing Basket (STB) was designed and fabricated to meet the anticipated need for material exposure testing in prototypic reactor coolant environments; in the liquid sodium primary coolant and the sodium-vapor-laden gas space. Developed at Argonne National Laboratory (ANL), the STB is a piece of equipment designed for use in the Mechanisms Engineering Test Loop (METL) to allow for sodium exposure testing of materials within the METL facility.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Sample Preparation Methods for Targeted Single-Cell Proteomics

We compared three cell isolation and two proteomic sample preparation methods for single-cell and near-single-cell analysis. Whole blood was used to quantify hemoglobin (Hb) and glycated-Hb (gly-Hb) in erythrocytes using targeted mass spectrometry and stable isotope-labeled standard peptides. Each method differed in cell isolation and sample preparation as follows: 1) FACS and automated preparation in one-pot for trace samples (autoPOTS); 2) limited dilution via microscopy and a novel rapid one-pot sample preparation method that circumvented the need for the solid-phase extraction, low-volume liquid handling instrumentation and humidified incubation chamber; and 3) CellenONE-based cell isolation and the same one-pot sample preparation method used for limited dilution. Only the CellenONE device routinely isolated single-cells from which Hb was measured to be 540–660 amol per red blood cell (RBC), which was comparable to the calculated SI reference range for mean corpuscular hemoglobin (390–540 amol/RBC). FACSAria sorter and limited dilution could routinely isolate single-digit cell numbers, to reliably quantify CMV-Hb heterogeneity. Finally, we observed that repeated measures, using 5–25 RBCs obtained from N = 10 blood donors, could be used as an alternative and more efficient strategy than single RBC analysis to measure protein heterogeneity, which revealed multimodal distribution, unique for each individual.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A scanning quantum cryogenic atom microscope at 6 K

The Scanning Quantum Cryogenic Atom Microscope (SQCRAMscope) is a quantum sensor in which a quasi-1D quantum gas images electromagnetic fields emitted from a nearby sample. We report improvements to the microscope. Cryogen usage is reduced by replacing the liquid cryostat with a closed-cycle system and modified cold finger, and cryogenic cooling is enhanced by adding a radiation shield. The minimum accessible sample temperature is reduced from 35~K to 5.7~K while maintaining low sample vibrations. A new sample mount is easier to exchange, and quantum gas preparation is streamlined.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Shear wave propagation in a liquid crystal: An inelastic X-ray scattering study

For this work, we investigated the spectrum of density fluctuations of a liquid crystal, CB7CB, in two different orientations by using high-resolution inelastic x-ray scattering. Our analysis, based on Bayesian principles, revealed that high-frequency collective excitations propagate through this mesoscale-ordered sample in a peculiar manner that lies somewhere between those observed in liquids and crystalline systems. Interestingly, when we probed longer length scales, a more pronounced solid-like response emerged. This was mainly characterized by anomalously sharp inelastic excitations and the onset of shear mode propagation. Comparison with previous x-ray diffraction results suggests a correlation between the observed behavior and the mesogen arrangement.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural uncertainty assessment for fire-engulfed objects in crosswind: Establishing credibility for a multiphysics wall-modeled large-eddy simulation paradigm

A structural uncertainty validation study for a large-scale, fire-engulfed, elevated object subjected to crosswind is presented to establish the credibility of a high-fidelity, low-Mach, turbulent reacting flow wall-modeled large-eddy simulation (WMLES) approach that includes multiphysics coupling to participating media radiation and conjugate heat transfer. To establish that WMLES can accurately predict surface quantities including drag and pressure coefficient in the low-Mach crosswind regime, a foundational elevated isothermal cylinder validation case is presented at a similar gap-to-diameter ratio of 0.25, spanning the subcritical to supercritical drag regime (Re 𝐷 = 1.1 × 10 5 and 4.3 × 10 5 , respectively). Here, this study exercised both static and dynamic coefficient LES (Smagorinsky and 𝑘 sgs ) with both local and exchange-based velocity sampling. Results showcase that the drag crisis (or the sudden drop in drag coefficient at increased Re 𝐷 ) is well captured when using an exchange-based dynamic coefficient WMLES methodology, while noting lack of mesh convergence and overall drag and pressure coefficient predictively when using a static coefficient, local velocity sampling WMLES. For the 𝒪⁡(10) m JP-8 liquid pool fire crosswind validation study presented, two experimental crosswind configurations (2 m/s and 9.5 m/s) are showcased for a fire-engulfed mock fuselage roughly 4 m in diameter. Using the best model-form practices identified in the isothermal study, dynamic coefficient 𝑘 sgs exchange-based WMLES fire validation findings demonstrate accurate peak irradiation and skin temperature predictions as a function of crosswind magnitude. Excessive yaw in the low-crosswind fuselage configuration, consistent with experimental findings, captured a significant predicted asymmetry in flame attachment and heat flux toward the downwind cylindrical cap—indicative of axial vortex structures transporting the flame along the upper and lower fuselage leeward surface. All fire mesh resolution simulations captured the experimental finding that as crosswind increased, predicted flame shape and peak irradiation magnitude onto the fuselage transitioned from a windward to a leeward cylinder location due to the migration of the upper- to lower-shear fuel/air mixing layer thereby demonstrating the novelty, significance, and credibility of this high-fidelity WMLES reacting flow framework.

Domino, Stefan Paul [Sandia National Laboratories ↗
DOE OSTI2023

Understanding In-Situ Structure and Chemistry at Battery Interfaces Through Time-Resolved Cryo-EM

Transmission and scanning transmission electron microscopy are vital tools for characterizing interfacial structure and chemistry at high spatial resolutions but are limited by the fact that many materials are quickly damaged by electron beam irradiation. This is a challenge particularly for materials relevant to energy applications, such as lithium-containing battery materials, organic-inorganic hybrids, and liquid electrolytes. Cryogenic electron microscopy (cryo-EM) offers a partial solution to this issue by stabilizing beam-sensitive solid-solid or solid-liquid interfaces for characterization, but typical cryo-EM sample preparations are ex situ and thus cannot capture interfaces in their electrified state of interest to applications. Here, we present a method to prepare cryo-EM samples of electrified battery interfaces in situ to preserve the time-resolved structures and chemistry that arise under applied current or bias.

batteries↗
DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗