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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental Determination of Constitutive Response of Alloy 800H in Support of Viscoplastic Constitutive Model Development for ASME Section III, Division 5, Class A Applications

In FY 2022, a development effort was initiated at the US Department of Energy’s Argonne National Laboratory (Argonne) and Oak Ridge National Laboratory (ORNL) to develop the Alloy 800H viscoplastic constitutive model so that inelastic analysis methods can support high-temperature gas-cooled reactor (HTGR) designs. The viscoplastic constitutive equations will be developed at Argonne. The ORNL effort focuses on generating test data from various high-temperature experiments with specially designed loading histories to probe Alloy 800H’s constitutive response.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Decoding the shift-invariant data: applications for band-excitation scanning probe microscopy *

A shift-invariant variational autoencoder (shift-VAE) is developed as an unsupervised method for the analysis of spectral data in the presence of shifts along the parameter axis, disentangling the physically-relevant shifts from other latent variables. Using synthetic data sets, we show that the shift-VAE latent variables closely match the ground truth parameters. The shift VAE is extended towards the analysis of band-excitation piezoresponse force microscopy data, disentangling the resonance frequency shifts from the peak shape parameters in a model-free unsupervised manner. The extensions of this approach towards denoising of data and model-free dimensionality reduction in imaging and spectroscopic data are further demonstrated. This approach is universal and can also be extended to analysis of x-ray diffraction, photoluminescence, Raman spectra, and other data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quenching of the relaxation pathway in the Weyl semimetal TaAs

Since tantalum arsenide (TaAs) has been experimentally verified as a Weyl semimetal, intensive research has been devoted to study of the unique properties of the material. Despite this, the ultrafast dynamics of TaAs is still not very well understood. In this work, we study the relaxation dynamics in TaAs using transient reflection spectroscopy. From the transient reflection measurement, we observe either a single (fast) or a dual (fast and slow) relaxation, depending on the probing wavelength. The additional relaxation channel is attributed to an asymmetric population of photoexcited electrons and holes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructural Characterization of AGR-2 TRISO-coated Particle Buffer, IPyC, and Buffer-IPyC Interfaces

Investigating the microstructural, mechanical, and chemical behaviors of Tristructural Isotropic (TRISO) fuel particles is vital for its qualification and use in advanced reactors. Central to the study of TRISO particles is understanding the silicon carbide (SiC) layer's ability to confine fission products, with failure mechanisms linked to chemical degradation following mechanical degradation of the buffer and IPyC layers. Research has been done to quantify the micro-tensile properties of the buffer, inner pyrolytic carbon (IPyC), and buffer-IPyC interlayer regions and their interactions within both irradiated and un-irradiated TRISO particles. Techniques such as atom probe tomography (APT) and transmission electron microscopy (TEM) have also been deployed to examine microstructural defects and fission product distribution in detail. The goal is to understand layer delamination, establish connections between microstructure and mechanical attributes, and inform computational predictions of fuel performance. This work may help refine predictive models of TRISO fuel behavior and facilitating its certification for use in advanced reactors.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Experimental Liquidus Study of the Ternary CaO-ZnO-SiO{sub 2} System

Phase equilibria of the ternary CaO-ZnO-SiO{sub 2} system have been investigated at 1170 °C to 1691 °C for oxide liquid in equilibrium with air and solid oxide phases: tridymite or cristobalite SiO{sub 2} (up to two immiscible liquids), pseudowollastonite (CS) CaSiO{sub 3}, rankinite (C{sub 3}S{sub 2}) Ca{sub 3}Si{sub 2}O{sub 7}, dicalcium silicate (C{sub 2}S) (Ca, Zn){sub 2}SiO{sub 4}, tricalcium silicate (C{sub 3}S) (Ca, Zn){sub 3}SiO{sub 5}, lime (Ca, Zn)O, zincite (Zn, Ca)O, willemite Zn{sub 2}SiO{sub 4} and hardystonite (melilite) Ca{sub 2}ZnSi{sub 2}O{sub 7}, covering the ranges of concentrations not studied before. High-temperature equilibration on primary phase (silica) or inert metal (platinum) substrates followed by quenching and direct measurement of the Ca, Zn and Si concentrations in the phases with the electron probe X-ray microanalysis (EPMA) has been used to accurately characterize the system. Liquidus phase equilibrium data of the present authors for the CaO-ZnO-SiO{sub 2} system are essential to obtain a self-consistent set of parameters of thermodynamic models for all phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

IMPACT-01 Assembly Overview [Slides]

The Irradiated Material Properties Accelerated Characterization Test (IMPACT) series of experiments will irradiate three metallic fuel alloy specimens with embedded thermal conductivity probes in the Advanced Test Reactor (ATR). Metallic fuel alloys have long been under investigation for use in advanced reactors on account of their high thermal conductivity. Metallic fuel undergoes dramatic microstructural changes early in life due to fission gas swelling until ~2-3 at% burnup when pores interconnect, thus allowing fission gas to escape into the fuel pin plenum and swelling effectively ceases. The evolution of metallic fuel thermal conductivity during this early phase has never been successfully measured in situ. This experiment will be designed to use advances in measurement sciences to characterize how thermal transport properties evolve while in reactor. The IMPACT experiment consists of three metallic fuel rodlets with thermal conductivity probes axially centered within the fuel specimen. This presentation is an overview of the IMPACT-01 assembly process with a focus MFC fuel fabrication and experiment assembly steps.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Characterizing soil water content variability across spatial scales from optimized high-resolution distributed temperature sensing technique

Fiber-optic Distributed Temperature Sensing, when combined with the Single-probe Heat-pulse technique can measure soil moisture (θ) across spatial scales. The key limitation of this system is in obtaining the relationship between soil thermal conductivity (λ) and θ for a specific field. Using the Department of Energy Atmospheric Radiation Measurement (ARM) site, this study tested a new methodology to account for the spatial variability in the λ-θ relationship using a Gaussian processes model. The resulting accurate θ measurements (RMSE = 0.03 m 3 m –3 ) were used to characterize the spatial variability of θ across scales and to develop an empirical equation that can correct for the changes in the θ spatial variability observed at different spatial resolutions. In addition, the number of required samples to accurately characterize θ and its variability over scales ranging from 5 m and 350 m were estimated. Finally, these findings provide key information to scale soil moisture from centimeters to hundreds of meters for process understanding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Interactions between microbial diversity and substrate chemistry determine the fate of carbon in soil.

Microbial decomposition drives the transformation of plant-derived substrates into microbial products that form stable soil organic matter (SOM). Recent theories have posited that decomposition depends on an interaction between SOM chemistry with microbial diversity and resulting function. Here, we explicitly test these theories by coupling quantitative stable isotope probing and metabolomics to track the fate of 13C enriched substrates that vary in chemical composition as they are assimilated by microbes and transformed into new metabolic products in soil. We found that mycorrhizal-driven differences in forest nutrient economies (e.g., nutrient cycling, microbial competition) led to arbuscular mycorrhizal (AM) soils harboring greater micro8ial diversity than ectomycorrhizal (ECM) soils. When incubated with 13C enriched substrates, substrate type drove shifts in the identity of active decomposers and their metabolic products in the highly diverse AM soils. The decomposition pathways were more static in the less diverse, ECM soil. Importantly, the majority of these shifts were driven by taxa only present in the AM soil suggesting a strong link between microbial identity and specialized function. Collectively, these results highlight an important interaction between ecosystem-level processes and microbial diversity; whereby the identity and function of active decomposers impacts the composition of decomposition products that can form stable SOM.

Raczka, Nanette↗
DOE OSTI2020

Scanning Probe Microscope to Map Thermal and Thermoelectric Properties of Combinatorial Materials

The combinatorial methodology offers a high-throughput process for developing radiation-resistant sensor materials for nuclear energy applications through the synthesis and screening of large numbers of compositions and processing conditions in a single process. The combinatorial materials fabrication coupled with an automated screening process enables us to identify the optimal materials composition and processing conditions that yield both desired properties and required irradiation resistance in the most efficient and economic manner. The report focuses on the development of scanning probe technique to map with high resolution the thermal conductivity, Seebeck coefficient and electrical conductivity of combinatory materials with gradient compositions, which has been a key challenge in combinatory materials science. The above three properties play important roles in many sensor materials for nuclear energy applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Microbiome processing of organic nitrogen input supports growth and cyanotoxin production of Microcystis aeruginosa cultures

Abstract Nutrient-induced blooms of the globally abundant freshwater toxic cyanobacterium Microcystis cause worldwide public and ecosystem health concerns. The response of Microcystis growth and toxin production to new and recycled nitrogen (N) inputs and the impact of heterotrophic bacteria in the Microcystis phycosphere on these processes are not well understood. Here, using microbiome transplant experiments, cyanotoxin analysis, and nanometer-scale stable isotope probing to measure N incorporation and exchange at single cell resolution, we monitored the growth, cyanotoxin production, and microbiome community structure of several Microcystis strains grown on amino acids or proteins as the sole N source. We demonstrate that the type of organic N available shaped the microbial community associated with Microcystis, and external organic N input led to decreased bacterial colonization of Microcystis colonies. Our data also suggest that certain Microcystis strains could directly uptake amino acids, but with lower rates than heterotrophic bacteria. Toxin analysis showed that biomass-specific microcystin production was not impacted by N source (i.e. nitrate, amino acids, or protein) but rather by total N availability. Single-cell isotope incorporation revealed that some bacterial communities competed with Microcystis for organic N, but other communities promoted increased N uptake by Microcystis, likely through ammonification or organic N modification. Our laboratory culture data suggest that organic N input could support Microcystis blooms and toxin production in nature, and Microcystis-associated microbial communities likely play critical roles in this process by influencing cyanobacterial succession through either decreasing (via competition) or increasing (via biotransformation) N availability, especially under inorganic N scarcity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Electrostatic dust remediation for future exploration of the Moon

Dust accumulation is one of the critical issues that must be mitigated on in-situ lunar explorations because an in-situ probe is exposed to small dust particles, which are easily attached to it, during its operations. The Lunar Dust Science Definition Team is organized by the Jet Propulsion Lab/California Institute of Technology through NASA’s Biological and Physical Sciences Division to define key science questions and assess dust remediation techniques. Here, we assess three electrostatic remediation technology concepts: electrostatic dust shield; surface electrostatically collecting dust, later called attractive surface; and electron beam — plasma jet inducing electrostatic dust lofting from a surface. We qualitatively investigate their maturity by defining six operational factors: Time and location; Amount of dust removal; Contamination of target surfaces; Operation duration; Installation; and Safety. In addition to these techniques, we discuss a supporting system that loads dust particles onto a test article to examine dust removal efficiency. Here, the results show that further development increases the maturity of all the technologies. While laboratory and theoretical demonstrations reported whether each technology robustly work on the Moon, which hosts a complex, heterogeneous dust environment, we find that it is still uncertain if this is the case because none has been tested in the lunar environment. Particularly, operation duration and safety are critical to be addressed further on both laboratory and spaceflight scales.

42 ENGINEERING↗
DOE OSTI2023

The Present and Future of QCD: QCD Town Meeting White Paper – An Input to the 2023 NSAC Long Range Plan

It is currently understood that there are four fundamental forces in nature: gravitational, electromagnetic, weak and strong forces. The strong force governs the interactions between quarks and gluons, elementary particles whose interactions give rise to the vast majority of visible mass in the universe. The mathematical description of the strong force is provided by the non-Abelian gauge theory Quantum Chromodynamics (QCD). While QCD is an exquisite theory, constructing the nucleons and nuclei from quarks, and furthermore explaining the behavior of quarks and gluons at all energies, remain to be complex and challenging problems. Such challenges, along with the desire to understand all visible matter at the most fundamental level, position the study of QCD as a central thrust of research in nuclear science. Experimental insight into the strong force can be gained using large particle accelerator facilities, which are necessary to probe the very short distance scales over which quarks and gluons interact. The Long Range Plans (LRPs) exercise of 1989 and 1996 led directly to the construction of two world-class facilities: the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab (JLab) that is focused on studying how the structure of hadrons emerges from QCD (cold QCD research), and the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Lab (BNL) that aims at the discovery and study of a new state of matter, the quark-gluon plasma (QGP), at extremely high temperatures (hot QCD research). These past investments have produced major advances. Nucleons and nuclei are being studied with increasing precision with a unified description of the partonic structure utilizing multi-dimensional imaging. Significant progress has been made, paving the way towards a complete picture of how quarks and gluons give rise to the mass, spin, and momentum of the nucleon. In hot QCD, the QGP is created in the collisions of nuclei at RHIC and the Large Hadron Collider (LHC) and is observed to behave like a fluid with very low specific shear viscosity; the current goals are to understand how the fluid behavior emerges from QCD and to characterize the temperature (and chemical potential) dependence of the properties of the QGP. As this White Paper is written, current experimental programs at CEBAF, RHIC and the LHC continue to provide exciting near term opportunities to capitalize on the investments in experimental equipment and accelerator operations. Most importantly, the QCD community looks forward to the construction of the Electron Ion Collider (EIC) as a major new facility to push forward QCD research in the next decades, with significant focus on exploring the properties of gluons, the mediators of the strong force.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Probing Noncovalent Interaction Strengths of Host-Guest Complexes Using Negative Ion Photoelectron Spectroscopy

Noncovalent interactions (NCIs) are crucial for the formation and stability of host-guest complexes, which have wide-ranging implications across various fields, including biology, chemistry, materials science, pharmaceuticals, and environmental science. However, since NCIs are relatively weak and sensitive to bulk perturbation, direct and accurate measurement of their absolute strength has always been a significant challenge. This concept article aims to demonstrate the gas-phase electrospray ionization (ESI)-negative ion photoelectron spectroscopy (NIPES) as a direct and precise technique to measure the absolute interaction strength, probe nature of NCIs, and reveal the electronic structural information for host-guest complexes. Here, our recent studies in investigating various host-guest complexes that involve various types of NCIs such as anion–π, (di)hydrogen bonding, charge-separated ionic interactions, are overviewed. Finally, a summary and outlook are provided for this field.

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

Non-Empirical and Self-Interaction Corrections for DFTB: Towards Accurate Quantum Simulations for Large Mesoscale Systems (Final Report)

This project was comprised of two complementary (but parallel) thrusts: (1) implementing massively-parallelized computing hardware (with new computational hardware that may replace GPUs) in the density functional tight binding (DFTB) approach and (2) developing new capabilities in DFTB to calculate the electronic structure and dynamics of large chemical systems. While classical molecular dynamics can handle hundreds of thousands of atoms, it cannot provide a first-principles based description of chemical systems at the quantum level. At the other extreme, conventional Kohn-Sham DFT methods can probe the true quantum mechanical nature of chemical systems; however, these methods cannot tackle the large sizes and length scales relevant to dynamics simulations of realistic systems. The DFTB formalism utilized in this project provides a viable approach for probing these large systems at a quantum mechanical level of detail. However, to utilize the DFTB approach for accurate calculations of electronic properties, it is crucial to incorporate quantum-based corrections in DFTB since exchange-correlation effects can still remain very strong in these large systems. At the same time, enhancing the computational efficiency of DFTB is also essential since optimal computational performance is required for addressing the large size scales associated with realistic chemical systems. As such, the new non-empirical corrections and computing hardware enhancements implemented in this project will enable accurate and computationally efficient approaches to directly probe electronic properties in these large, complex systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

National High Magnetic Field Laboratory: Pulsed Field Facility Capability Overview [Slides]

High magnetic fields are a fundamental thermodynamic probe of quantum matter. Magnetic fields couple to both electons' spin and charge degrees of freedom. They can be used to manipulate the phase of the electron wavefunction and importantly provide a measure of coherence through orbital quantization. They can both probe and influence the state of a material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultrafast Interlayer Charge Transfer between Bilayer PtSe 2 and Monolayer WS 2

Interlayer charge transfer (CT) between PtSe 2 and WS 2 is studied experimentally. Layer-selective pump–probe and photoluminescence quenching measurements reveal ultrafast interlayer CT in the heterostructure formed by bilayer PtSe 2 and monolayer WS 2 , confirming its type-II band alignment. The CT facilitates the formation of the interlayer excitons with a lifetime of several hundred ps to 1 ns, a diffusion coefficient of 0.9 cm 2 s –1 , and a diffusion length reaching 200 nm. Furthermore, these results demonstrate the integration of PtSe 2 with other materials in van der Waals heterostructures with novel charge-transfer properties and help develop fundamental understanding on the performance of various optoelectronic devices based on heterostructures involving PtSe 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules

Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the probe is responding to the local electric field or other types of intermolecular interactions, inhibiting interpretation of the frequency and effectiveness as probes. This is especially true for molecules whose vibrational frequencies blueshift instead of the more typical redshift in hydrogen bonding configurations. In this work, we computationally investigate the causes of redshifting versus blueshifting over a range of vibrational reporters. First, we apply adiabatic energy decomposition analysis to a paradigmatic set of probes, finding that redshifting only occurs when electrostatic interactions are strong enough to overcome the dominant and large blueshifting contribution of Pauli repulsion. Furthermore, we demonstrate that field inhomogeneity can further shift the frequency of many probes substantially to either reinforce or counteract the shift expected from a homogeneous field. We find that redshifting is reinforced by electric field inhomogeneity, otherwise field inhomogeneity further weakens the electrostatic contribution relative to Pauli repulsion, leading to blueshifting. Further calculations indicate that the probe's response to field inhomogeneity can be understood by considering the mass of the atoms involved in the stretching mode and sign of the electric field. In explaining the interplay of different intermolecular interactions and field inhomogeneity for many probes, our results should enable the use and interpretation of spectroscopic probes and their connection to electric fields in more complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗