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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Organic matter distribution in the icy environments of Taylor Valley, Antarctica

Glaciers can accumulate and release organic matter affecting the structure and function of associated terrestrial and aquatic ecosystems. Here we analyzed 18 ice cores collected from six locations in Taylor Valley (McMurdo Dry Valleys), Antarctica to determine the spatial abundance and quality of organic matter, and the spatial distribution of bacterial density and community structure from the terminus of the Taylor Glacier to the coast (McMurdo Sound). Our results showed that dissolved and particulate organic carbon (DOC and POC) concentrations in the ice core samples increased from the Taylor Glacier to McMurdo Sound, a pattern also shown by bacterial cell density. Fluorescence Excitation Emission Matrices Spectroscopy (EEMs) and multivariate parallel factor (PARAFAC) modeling identified one humic-like (C1) and one protein-like (C2) component in ice cores whose fluorescent intensities all increased from the Polar Plateau to the coast. The fluorescence index showed that the bioavailability of dissolved organic matter (DOM) also decreased from the Polar Plateau to the coast. Partial least squares path modeling analysis revealed that bacterial abundance was the main positive biotic factor influencing both the quantity and quality of organic matter. Marine aerosol influenced the spatial distribution of DOC more than katabatic winds in the ice cores. Certain bacterial taxa showed significant correlations with DOC and POC concentrations. Collectively, our results show the tight connectivity among organic matter spatial distribution, bacterial abundance and meteorology in the McMurdo Dry Valley ecosystem.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Effect of 60 Co Irradiation on Boehmite Dissolution in Caustic Solutions

Here, in this work, we examine how radiation impacts the dissolution behavior of boehmite by subjecting dry nanoparticles of different sizes to 60 Co γ radiation and subsequently analyzing their dissolution behavior in caustic solutions as a function of temperature. The measured kinetics show that irradiation with an amount 228.24 Mrad significantly slows the dissolution rate, particularly for smaller sizes at lower temperatures. Specifically, the temperature-dependent dissolution rates of irradiated 20 nm boehmite versus pristine material in 3 M NaOH solutions were several times lower (e.g., rate constant of 0.026 vs 0.075 h –1 at 60 °C), with an apparent activation energy 40 kJ mol –1 higher. Although various imaging techniques and X-ray diffraction measurements consistently revealed no obvious differences between pristine and irradiated samples, after irradiation significant binding energy shifts were detected in the X-ray photoelectron Spectroscopy peaks of Al 2p and O 1s, and a change in their relative intensities indicated a lower O/Al ratio. This suggests that γ-irradiation may stabilize boehmite particle surfaces by driving their chemistry and structure toward more stable aluminum oxide forms. This finding may help explain slower dissolution rates of boehmite in nuclear waste and may be useful for the development of more robust predictive models and effective strategies for waste processing.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Modeling Surface-Enhanced Raman Scattering of Au-Pyrazine and Au-Pyrazine-Au Nanorod Dimer Systems with the TD-DFTB Method

This study investigates Raman scattering from a pyrazine molecule adsorbed on gold nanorod surfaces using the time-dependent density functional tight-binding (TD-DFTB) method. We analyze surface enhanced Raman scattering (SERS) of the molecule for two configurations: one where the molecule is adsorbed on a single gold nanorod forming Au-pyrazine complex, and another where it forms a nano-junction Au-pyrazine-Au dimer system. These two configurations offer distinct chemical environments for the molecule and different local field enhancements, with the dimer systems generating enhanced hotspot regions at the junctions. We present results for nanojunction, Au-pyrazine-Au dimer structures, for variable nanogap sizes that lead to shift in the plasmon energy. The study identifies contributions to the SERS enhancements from chemical, electromagnetic, and resonance charge transfer mechanisms. Our results show that the chemical mechanism provides enhancement factors in the range of 10 2 –10 3 , while the electromagnetic enhancements are on the order of 10 3 –10 5 for monomer systems and 10 6 –10 8 for dimer structures. We present results for a nanorod with a length of 5.3 nm and a width of 0.52 nm, consisting of 121 gold atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Exciton-Defect Interaction and Optical Properties from a First-Principles T-Matrix Approach

Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of material properties with defects are often limited to high defect density. Here, we study effects of exciton-defect interactions on optical absorption and photoluminescence spectra in monolayer MoS 2 using a first-principles T-matrix approach. We demonstrate that exciton-defect bound states can be captured by the disorderaveraged Green’s function with the T-matrix approximation and further analyze their optical properties. Our approach yields photoluminescence spectra in good agreement with experiments and provides a new, computationally efficient framework for simulating optical properties of disordered 2D materials from firstprinciples.

T-matrix↗
DOE OSTI2020

Potential for neutron and proton transmutation doping of GaN and Ga 2 O 3

As the potential applications of GaN and Ga 2 O 3 are limited by the inadequacy of conventional doping techniques, specifically when uniform selective area p-type doping is required, the potential for transmutation doping of these materials is analyzed. All transmuted element concentrations are reported as a function of time for several common proton and neutron radiation sources, showing that previously published results considered a small subset of the dopants produced. A 40 MeV proton accelerator is identified as the most effective transmutation doping source considered, with a 2.25 × 10 17 protons per cm 2 fluence yielding net concentrations of uncompensated p-type dopants of 7.7 × 10 15 and 8.1 × 1015 cm -3 for GaN and Ga 2 O 3 , respectively. Furthermore, it is shown that high energy proton accelerator spectra are capable of producing dopants required for magnetic and neutron detection applications, although not of the concentrations required for current applications using available irradiation methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of alpha cluster structure in nuclei of the same mass number

The resonant 14 N+α particle scattering was studied in the 18 F excitation region from 6.5 to 9 MeV at Astana cyclotron using the TTIK approach. The excitation functions for the elastic 14 N+α scattering were analyzed in the framework of R-matrix approach. The observed strong alpha cluster structure in 18 F is compared with that in 18 O.

Nurmukhanbetova, Aliya↗
DOE OSTI2021

Critical phenomena of the layered ferrimagnet Mn 3 Si 2 Te 6 following proton irradiation

The critical phenomena and magnetic entropy of the quasi-2D ferrimagnetic crystal, Mn 3 Si 2 Te 6 (MST), is analyzed along the easy axis (H || ab) as a function of proton irradiance. The critical exponents β and γ do not fall into any particular universality class upon proton irradiation. However, for pristine and irradiated samples, the critical exponents lie closer to mean field-like interactions; therefore, long-range interactions are presumed to be sustained in MST. The effective spatial dimensionality reveals that MST remains at d =3 under proton irradiation, whereas spin dimensionality transitions from an initial n =1 to n =2 and n =3 for 1 × 10 15 and 5 × 10 15 H + /cm 2 , indicating XY and Heisenberg interactions, respectively. The spin correlation function reveals an increase in magnetic correlations at 5 × 10 15 H + /cm 2 . Maximum change in magnetic entropy at 3 T is the largest for 5 × 10 15 H + /cm 2 at 2.45 J/kg K, in comparison to 1.60 J/kg K for pristine MST. These results intriguingly align with previous findings on MST where magnetization increased by ~50% at 5 × 10 15 H + /cm 2 , in comparison to its pristine counterpart [Martinez et al., Appl. Phys. Lett. 116, 172404 (2020)]. Magnetic entropy derived from heat capacity analysis shows no large deviations across the proton irradiated samples suggesting that the antiferromagnetic (AFM) coupling between the Mn sites is stable even after proton irradiation. This implies that magnetization is enhanced through a strengthening of the super-exchange interaction between Mn atoms mediated through Te rather than a weakening of the AFM component.

2D materials↗
DOE OSTI2023

A closer look at how symmetry constraints and the spin–orbit coupling shape the electronic structure of Bi(111)

Abstract Fully relativistic density-functional-theory calculations of Bi(111) thin films are analyzed to revisit their two metallic surface-states branches. We first contrast these metallic branches with surface states arising at gaps in the valence band opened by the spin–orbit coupling (SOC). We find that the two metallic branches along Γ M ‾ do not overlap with the bulk band at the zone boundary,M. We show that the spin texture observed in such states cannot be traced to the lifting of Kramers’ degeneracy. Instead, we track them to the m j = ± 1 / 2 – m j = ± 3 / 2 SOC splitting, the potential anisotropy for in-plane and out-of-plane states, and the coupling between the opposite surfaces of a slab occurring nearM, which is driven by a spatial redistribution of the four metallic states composing the two metallic branches. Each of these branches appears to be non-degenerate at the tested surface, yet each is degenerate with another state of opposite spin at the other surface. Nevertheless, the four metallic states bear some contribution on both surfaces of the film because of their spatial redistribution nearM. The overlapping among these states nearM, afforded by their spatial redistribution on both surfaces, causes a hybridization that perpetuates the splitting between the two branches, makes the film’s electronic structure thickness dependent nearM, extinguishes the magnetic moment of the metallic states avoiding the magnetic-moment discontinuity atM, and denies the need or expectancy of the metallic branches becoming degenerate atM. We propose that theoppositespin polarization observed for the two metallic branches occurs because the surface atoms retain their covalent bonds and thus cannot afford magnetic polarization. We show that the Rashba-splitting of the metallic states for inversion-asymmetric films does not have a fixed magnitude but can be tuned by changing the perturbation breaking inversion symmetry.

Physics↗
DOE OSTI2023

Characterization of Humoral Responses to Nipah Virus Infection in the Syrian Hamster Model of Disease

Abstract Nipah virus (NiV) is a highly pathogenic paramyxovirus. The Syrian hamster model recapitulates key features of human NiV disease and is a critical tool for evaluating antivirals and vaccines. Here we describe longitudinal humoral immune responses in NiV-infected Syrian hamsters. Samples were obtained 1–28 days after infection and analyzed by ELISA, neutralization, and Fc-mediated effector function assays. NiV infection elicited robust antibody responses against the nucleoprotein and attachment glycoprotein. Levels of neutralizing antibodies were modest and only detectable in surviving animals. Fc-mediated effector functions were mostly observed in nucleoprotein-targeting antibodies. Antibody levels and activities positively correlated with challenge dose.

Immunology↗
DOE OSTI2025

Order-by-order uncertainties of nucleon-nucleon Wolfenstein amplitudes in chiral effective field theory

Quantum mechanical invariance principles dictate the most general operator structure that can be present in the nucleon-nucleon (NN) interaction. Five independent operators appear in the on-shell NN amplitude together with five corresponding coefficient functions. The usual choice for these coefficient functions is known as the NN Wolfenstein amplitudes. We analyze the order-by-order convergence of each of the five NN Wolfenstein amplitudes predicted by a semilocal coordinate space potential implementation of chiral effective field theory (𝜒⁢EFT). We do this at laboratory kinetic energies between 25 and 200 MeV for both neutron-proton and proton-proton scattering. Our analysis uses the Gaussian-process methods developed by the BUQEYE Collaboration to describe the contributions of each 𝜒⁢EFT order, and so yields truncation uncertainties for each Wolfenstein amplitude that are correlated across scattering angles. We combine information on the size of different orders in the EFT to infer the 𝜒⁢EFT breakdown scale for each amplitude, finding, on average, Λ 𝑏 between 750 and 800 MeV. Furthermore, with this choice of Λ 𝑏 , the EFT truncation uncertainties cover both higher-order results and empirical Wolfenstein amplitudes well for all orders other than the leading order.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Low-energy limit of some exotic lattice theories and UV/IR mixing

We continue our exploration of exotic, gapless lattice and continuum field theories with subsystem global symmetries. In an earlier paper, we presented free lattice models enjoying all the global symmetries (except continuous translations), dualities, and anomalies of the continuum theories. Here, we study in detail the relation between the lattice models and the corresponding continuum theories. We do that by analyzing the spectrum of the theories and several correlation functions. These lead us to uncover interesting subtleties in the way the continuum limit can be taken. In particular, in some cases, the infinite volume limit and the continuum limit do not commute. Furthermore, this signals a surprising UV/IR mixing, i.e., long distance sensitivity to short distance details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Universal Kardar-Parisi-Zhang Dynamics in Integrable Quantum Systems

Although the Bethe ansatz solution of the spin-1/2 Heisenberg model dates back nearly a century, the anomalous nature of its high-temperature transport dynamics has only recently been uncovered. Indeed, numerical and experimental observations have demonstrated that spin transport in this paradigmatic model falls into the Kardar-Parisi-Zhang (KPZ) universality class. This has inspired the significantly stronger conjecture that KPZ dynamics, in fact, occur in all integrable spin chains with non-Abelian symmetry. Here, in this letter, we provide extensive numerical evidence affirming this conjecture. Moreover, we observe that KPZ transport is even more generic, arising in both supersymmetric and periodically driven models. Motivated by recent advances in the realization of SU(N)-symmetric spin models in alkaline-earth-based optical lattice experiments, we propose and analyze a protocol to directly investigate the KPZ scaling function in such systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Cobalamin Activity-Based Probe Enables Microbial Cell Growth and Finds New Cobalamin-Protein Interactions across Domains

Understanding the factors that regulate microbe function and microbial community assembly, function, and fitness is a grand challenge. A critical factor and an important enzyme cofactor and regulator of gene expression is cobalamin (vitamin B 12 ). Our knowledge of the roles of vitamin B 12 is limited, because technologies that enable in situ characterization of microbial metabolism and gene regulation with minimal impact on cell physiology are needed. To meet this need, here we show that a synthetic probe mimic of B 12 supports the growth of B 12 -auxotrophic bacteria and archaea. We demonstrate that a B 12 activity-based probe (B 12 -ABP) is actively transported into Escherichia coli cells and converted to adenosyl-B 12 -ABP akin to native B 12 . Identification of the proteins that bind the B 12 -ABP in vivo in E. coli, a Rhodobacteraceae sp. and Haloferax volcanii, demonstrate the specificity for known and novel B 12 protein targets. The B 12 -ABP also regulates the B 12 dependent RNA riboswitch btuB and the transcription factor EutR. Our results demonstrate a new approach to gain knowledge about the role of B 12 in microbe functions. Our approach provides a powerful nondisruptive tool to analyze B 12 interactions in living cells and can be used to discover the role of B 12 in diverse microbial systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Mechanism of the Influence of Poly- and Nanocrystallinity on the Parameters of Pseudoelastic Deformation Curves of Alloys with the Shape Memory Effect

The influence of poly- and nanocrystallinity on the parameters of pseudoelastic deformation curves of alloys with the shape memory effect (SME) has been analyzed within the theory of diffuse martensitic transformations. The functional and quantitative dependence of the coefficient of deformation (martensitic) hardening of an alloy with the SME on the grain size d and orientational factor M, dσ/dε ~ 1/Md{sup 2}, has been obtained for the first time, taking into account the normal distribution density of grains over their orientations and the log-normal distribution density over grain sizes d. A comparison of the found dependence with the data in the literature for a nanocrystalline TiNi alloy with nanograin sizes in the range of 8–90 nm shows good consistency between the theory and experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Improvements of FRAM version 6.1

Medium-resolution gamma-ray spectrometer (MRGS) detectors such as the LaBr 3 and CZT detectors present a more practical and less expensive alternative to high-resolution gamma-ray spectrometers because they operate at room temperature, are more compact and reliable, and are easy to use and maintain. Making them capable of isotopic analysis of uranium and plutonium samples is a desirable feature, which is useful in various safeguards applications. That feature is provided by the upgraded Fixed-Energy Response-Function Analysis with Multiple Efficiency (FRAM) code, which can analyze the isotopic compositions of uranium and plutonium from spectra obtained by a LaBr 3 or CZT detector system. This upgraded code is FRAM version 6.1, to be released soon. It is a major upgrade from the current version 5.2, which was released in 2013. In addition to the capability to analyze the LaBr 3 and CZT spectra, FRAM v.6.1 will implement various new features to improve usability, sustainability, compatibility, and maintainability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

FY23 Update: Aerosol Sampling for the Canister Deposition Field Demonstration

This report describes the results of preliminary testing of aerosol monitoring equipment that will be used to continuously monitor the aerosol source term for the multi-year Canister Deposition Field Demonstration (CDFD). These data are required inputs for the development and validation of models for the deposition of dust and potentially corrosive salts on the surface of spent nuclear fuel (SNF) dry storage canisters. Surface salt loads correlate with the extent of corrosion damage on a metal surface, and potentially to the likelihood and timing of initiation of stress corrosion cracks. Aerosols will be monitored at the CDFD site using three instruments. A Dekati ® ELPI+ cascade impactor will be used for real-time monitoring of aerosol particle sizes. It will also collect dust in 14 size bins on impactor targets that can be chemically analyzed to determine the soluble salts present as a function of particle size. However, this instrument can only measure dried aerosols, with a diameter of <10 µm. The second instrument is a Topas laser particle size spectrometer, which provides real-time monitoring of aerosol particle sizes up to ~40 µm in size. It monitors both the ambient (potentially deliquesced) aerosol particle size distributions required for the dust deposition models and the distributions of the equivalent dried particles, allowing correlation with the Dekati ® data. However, it does not discriminate between inert dust particles and salt aerosols, and it does not retain samples of the different particle sizes for later analysis. The third instrument that will monitor aerosols at the CDFD site is a Clean Air Status and Trends Network (CASTNET) tower, which uses a multiple canister system to collect weekly samples for analysis to total suspended aerosol particle compositions and atmospheric gas concentrations. This status report describes work in FY23 to develop the capabilities for using these tools. In two training exercises, the cascade impactor and laser particle sizer were deployed in two different testing environments, one indoor and one outdoor. For the cascade impactor, the tests provided opportunities for the operators to familiarize themselves with impactor substrate preparation, and post-test sample removal and analysis. For the laser particle sizer, the tests were used to evaluate different instrument parameters, to determine the most appropriate settings for capturing transient events. Data and samples were collected for weeks to months for each test, and the results are presented here. In addition to the preliminary testing, contracts were developed with WSP Analytical Labs for sample preparation and analysis of the cascade impactor samples. The impactor tower from outdoor test was delivered to WSP and used to train the staff there in disassembly, sample extraction, sample analysis, and tower reassembly with new target substrates. These are tasks that WSP will be performing routinely for the CDFD project. The CASTNET system cannot be purchased or tested until an actual site has been selected for the CDFD test. Work for this FY has been restricted to preparation of contracts for purchasing the CASTNET tower, and for sample analysis, once the tower is in operation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Advancing Neutrino Simulation Modeling with MARLEY: Insights from the NNSA-MSIIP Internship

Core-collapse supernovae are intense sources of tens-of-MeV neutrinos. However, there is no experimental data to validate the current event generator MARLEY (Model of Argon Reaction Low Energy Yields) that can model supernova neutrinos. To validate the model, I developed a new muon capture feature within the MARLEY simulation framework by coding key functions in C++, Python, and ROOT. I generated and analyzed one million simulated muon capture events and comparing the results to experimental data. To improve the model, I worked on optimizing the model’s parameters to improve its precision using statistical methods.

Wong, Baker [Fermilab]↗