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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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DOE OSTI2023

PTArcade

This is a lightweight manual for PTArcade, a wrapper of ENTERPRISE and ceffyl that allows for easy implementation of new-physics searches in PTA data. In this manual, we describe how to get PTArcade installed (either on your local machine or an HPC cluster). We discuss how to define a stochastic or deterministic signal and how PTArcade implements these signals in PTA-analysis pipelines. Finally, we show how to handle and analyze the PTArcade output using a series of utility functions that come together with PTArcade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

The Application of MCNP6.2 Unstructured Mesh Geometry Capabilities to the Study of Heavy Ion Single Event Effect on Microelectronic Devices and the Reactor Physics Analysis - 25691

Unstructured meshes allow irregular or complex geometries to be modeled precisely in Monte Carlo radiation transport codes. Through this capability, it is possible to share an unstructured mesh model between multiple codes that use unstructured mesh geometry and thus improving coupled multi-physics simulations. In this work, unstructured meshes are used to model energy deposition from heavy ion strikes for single event effects on microelectronic devices as well as neutron flux mapping of nuclear reactor configurations. In each case, MCNP6.2's unstructured mesh functionality and applicability to the problem is demonstrated and analyzed. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Radiation-Enhanced Anion Transport in Hematite

The influence of radiation-induced (1 MeV energy H+ to ~0.1 dpa at 450°C), non-equilibrium point defect populations on mass transport is studied with an integrated campaign of experimental and theoretical methods. Using epitaxial thin films of hematite with embedded 18O tracer layers and nanoscale atom probe tomography measurements, it is shown that anion self-diffusion is enhanced by at least 2 orders of magnitude under irradiation compared to thermal diffusion alone. Complementary scanning transmission electron microscopy of vacuum annealed specimens, reveals associated microstructural changes in the oxide films, including local phase transformation to Fe3O4 and the development of nanoscale voids from vacancy coalescence. Point defect formation and migration energies were computed from density functional theory and applied within the context of chemical rate theory to analyze contributions from both interstitial and vacancy mechanisms to self-diffusion in thermal and irradiation conditions. Comparisons are made between calculated, literature and newly measured self-diffusion values, revealing good agreement on the magnitude of radiation-enhanced anion diffusion. Further, the model suggests a transition from vacancy to interstitialcy mechanisms at low temperatures and high oxygen activity, consistent with the varied activation energies reported from prior studies.

iron oxides, isotopic tracers, atom probe tomograp↗

DOE OSTI2019

Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction

We present a combined experimental and theoretical study of photoinduced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by ultraviolet-visible light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature, and monolayer thickness is analyzed within first-principles simulations employing the Hubbard nonequilibrium Green’s function diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to the characteristic behavior of dark and photoinduced currents in response to changes in bias, frequency of radiation, temperature, and thickness of molecular layer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2019

Extraction of Neutrino Oscillation Parameters using a Simultaneous Fit of $\nu_{\mu}$ Disappearance and $\nu_{e}$ Appearance data with the NOvA Experiment

This thesis presents the analyses and results of the $\nu_{\mu} \rightarrow \nu_{\mu}$ disappearance and $\nu_{\mu} \rightarrow \nu_{e}$ appearance due to neutrino oscillations using 8.85 $\times$ 10$^{20}$ protons on target (POT) equivalent of data collected by the NOvA experiment. The data analyzed in this thesis was collected from February 06, 2014 to February 20, 2017. NOvA is an accelerator-based, long-baseline neutrino oscillation experiment and uses the two detector set-up to study the phenomenon of neutrino oscillation using a beam of muon neutrinos produced at Fermilab. One NOvA detector is placed within the Fermilab campus, 100 m underground, at a distance of 1 km from the neutrino source and is called the Near Detector (ND). The ND is 300 ton in mass and smaller in size than the Far Detector (FD) which is 14 kton in mass and is placed 810 km away from the neutrino source in Ash River, Minnesota (MN). Both ND and FD are made of the same material and are functionally identical. The ND being closer to the neutrino source, analyzes the neutrino beam before the neutrinos oscillate and the FD analyzes the neutrinos after oscillations. The ND is used to predict the signal and background expectations in the FD. The similarity in the ND and FD help to reduce the systematic uncertainties in the FD prediction. The combined oscillation fit to the $\nu_{\mu} \rightarrow \nu_{\mu}$ disappearance and $\nu_{\mu} \rightarrow \nu_{e}$ appearance gives the best fit values of the $\Delta m^{2}_{32}$, $\sin^{2}{\theta_{32}}$ and $\delta_{CP}$ oscillation parameters and are presented in this thesis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Quenching through the QCD chiral phase transition

We present a detailed numerical and analytical study of the out-of-equilibrium dynamics of Model G, the dynamical universality class relevant to the chiral phase transition. We perform numerical 3D stochastic (Langevin) simulations of the 𝑂⁡(4) critical point for large lattices in the chiral limit. We quench the system from the high-temperature unbroken phase to the broken phase and study the nonequilibrium dynamics of pion fields. Strikingly, the nonequilibrium evolution of the two-point functions exhibits a regime of growth, a parametrically large enhancement, and a subsequent slow relaxation to equilibrium. We analyze our numerical results using dynamic critical scaling and mean-field theory. The growth of the two-point functions is determined by the nonlinear dynamics of an ideal non-Abelian superfluid, which is a limit of Model G that reflects the broken chiral symmetry. We also relate the nonequilibrium two-point functions to a long-lived parametric enhancement of soft pion yields relative to thermal equilibrium following a quench.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Analysis of the Ion Conversion Mechanisms in the Effluent of Atmospheric Pressure Plasma Jets in Ar with Admixtures of O 2 , H 2 O and Air

Ionic species in atmospheric pressure plasma jets (APPJs) play an important role in plasmasurface and plasma-liquid interactions, nonetheless, they have not received the same attention as their neutral reactive species counterparts. In this work, a molecular beam mass spectrometer (MBMS) was used to characterize the ion compositions in the effluent of an APPJ operating in ambient air for different feed gases including Ar + O 2 , Ar + air and Ar + H 2 O mixtures inspired by gas compositions used for biomedical applications. Changes in compositions of positive and negative ions as a function of nozzle-to-substrate distance along the plasma plume were analyzed and compared with a pseudo-1D plug flow model. Positive and negative ions were detected up to distances of 12 mm from the visible plasma plume tip. The measurements enable to follow the ion conversion pathways in the effluent of the APPJs as a function of distance from the nozzle. The trends in ion yield obtained from a pseudo-1D plug flow model showed generally a good agreement with the experimentally observed trends after addition of ionic reactions to the previously reported reaction set but also some distinctive differences were observed. The dominant positive ions in the far effluent are water ion clusters, the most stable ion for all gas mixtures investigated, while a large variety of negative ions was found for different gas mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Scrambling and quantum chaos indicators from long-time properties of operator distributions

Scrambling is a key concept in the analysis of nonequilibrium properties of quantum many-body systems. Most studies focus on its characterization via out-of-time-ordered correlation (OTOC) functions, particularly through the early-time decay of the OTOC. However, scrambling is a complex process which involves operator spreading and operator entanglement, and a full characterization requires one to access more refined information on the operator dynamics at several timescales. In this work we analyze operator scrambling by expanding the target operator in a complete basis and studying the structure of the expansion coefficients treated as a coarse-grained probability distribution in the space of operators. Here we study different features of this distribution, such as its mean, variance, and participation ratio, for the Ising model with longitudinal and transverse fields, kicked collective spin models, and random circuit models. We show that the long-time properties of the operator distribution display common features across these cases and discuss how these properties can be used as a proxy for the onset of quantum chaos. Finally, we discuss the connection with OTOCs and analyze the cost of probing the operator distribution experimentally using these correlation functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Confinement of quasi-atomic structures in Ti 2 N and Ti 3 N 2 MXene electrides

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band structure, density of states, Bader charge transfer, and work functions utilizing first principle calculations, we revealed that titanium nitride MXenes, namely Ti 2 N and Ti 3 N 2 , have excess anionic electrons in their lattice voids, making them MXene electrides. Bulk Ti 3 N 2 has competing antiferromagnetic (AFM) and ferromagnetic (FM) configurations with slightly more stable AFM configuration, while the Ti 2 N MXene is nonmagnetic. Although Ti 3 N 2 favors AFM configuration with hexagonal crystal systems having 6/ mmm point group symmetry, Ti 3 N 2 does not support altermagnetism. The monolayer of the Ti 3 N 2 MXene is a ferromagnetic electride. These unique properties of having non-nuclear interstitial anionic electrons in the electronic structure of titanium nitride MXene have not yet been reported in the literature. Density functional theory calculations show TiN is neither an electride, MXene, or magnetic.

Anionic electrons↗

DOE OSTI2019

Forced expression of NR4A3 induced the differentiation of human neuroblastoma-derived NB1 cells

Nuclear receptor subfamily 4, group A, member 3 (NR4A3) is a member of the NR4A subgroup of orphan nuclear receptors, implicated in the regulation of diverse biological functions, including metabolism, angiogenesis, inflammation, cell proliferation, and apoptosis. Although many reports have suggested the involvement of NR4A3 in the development and/or progression of tumors, its role varies among tumor types. Previously, we reported that DNA hypomethylation at NR4A3 exon 3 is associated with lower survival rate of neuroblastoma (NB) patients. As hypomethylation of this region results in reduced expression of NR4A3, our observations suggested that NR4A3 functions as a tumor suppressor in NB. However, the exact mechanisms underlying its functions have not been clarified. In the present study, we analyzed public databases and showed that reduced NR4A3 expression was associated with shorter survival period of NB in two out of three datasets. An in vitro study revealed that forced expression of NR4A3 in human NB-derived cell line NB1 resulted in elongation of neurites along with overexpression of GAP43, one of the differentiation markers of NB. On the other hand, siRNA-mediated knockdown of NR4A3 suppressed the expression level of GAP43. Interestingly, the forced expression of NR4A3 induced only the GAP43 but not the other molecules involved in NB cell differentiation, such as MYCN, TRKA, and PHOX2B. These results indicated that NR4A3 directly activates the expression of GAP43 and induces differentiated phenotypes of NB cells, without affecting the upstream signals regulating GAP43 expression and NB differentiation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2023

Convergent reductive evolution and host adaptation in Mycoavidus bacterial endosymbionts of Mortierellaceae fungi

Intimate associations between fungi and intracellular bacterial endosymbionts are becoming increasingly well understood. Phylogenetic analyses demonstrate that bacterial endosymbionts of Mucoromycota fungi are related either to free-living Burkholderia or Mollicutes species. The so-called Burkholderia-related endosymbionts or BRE comprise Mycoavidus, Mycetohabitans and Candidatus Glomeribacter gigasporarum. These endosymbionts are marked by genome contraction thought to be associated with intracellular selection. However, the conclusions drawn thus far are based on a very small subset of endosymbiont genomes, and the mechanisms leading to genome streamlining are not well understood. The purpose of this study was to better understand how intracellular existence shapes Mycoavidus and BRE functionally at the genome level. To this end we generated and analyzed 14 novel draft genomes for Mycoavidus living within the hyphae of Mortierellomycotina fungi. We found that our novel Mycoavidus genomes were significantly reduced compared to free-living Burkholderiales relatives. Using a genome-scale phylogenetic approach including the novel and available existing genomes of Mycoavidus, we show that the genus is an assemblage composed of two independently derived lineages including three well supported clades of Mycoavidus. Using a comparative genomic approach, we shed light on the functional implications of genome reduction, documenting shared and unique gene loss patterns between the three Mycoavidus clades. We found that many endosymbiont isolates demonstrate patterns of vertical transmission and host-specificity, but others are present in phylogenetically disparate hosts. We discuss how reductive evolution and host specificity reflect convergent adaptation to the intrahyphal selective landscape, and commonalities of eukaryotic endosymbiont genome evolution.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Detailed Radiation Dose Rate Evaluations of Commercial Spent Nuclear Fuel Canisters

Electronic devices that are being designed for continuous monitoring of spent nuclear fuel (SNF) canister internal integrity may be subjected to very high radiation levels depending on their placement. Components of electronic devices (e.g., silicon semiconductors, optical glasses, insulators) have a limited tolerance to ionizing radiation. For selected locations on the inner and outer surfaces of a representative dry storage pressurized water reactor (PWR) SNF canister and a representative dry storage boiling water reactor (BWR) SNF canister, this paper provides (1) the dose rate in silicon as a function of decay time and (2) the time-integrated dose in silicon. The analyzed decay time interval is from 5 to 70 years after fuel discharge. Each representative canister contained identical SNF assemblies with bounding radiation sources. Surface dose rates varied significantly as a function of location and SNF assembly decay time. At a 5-year decay time, the estimated maximum dose rate values were 480 Gy/h (PWR canister) and ~366 Gy/h (BWR canister), and the estimated minimum dose rate was ~0.2 Gy/h for both canisters. Over a 65-year period, the dose rate decreased by a factor between 13 and 580, depending on location. The total dose over a time interval could be very large (e.g., estimated maximum value over a 5-year interval is 1.5E+07 Gy) depending on location and the time interval over which dose is accumulated.

Radulescu, Georgeta↗

DOE OSTI2026

Neural Scaling Laws of Deep ReLU and Deep Operator Network: A Theoretical Study

Neural scaling laws play a pivotal role in the performance of deep neural networks and have been observed in a wide range of tasks. However, a complete theoretical framework for understanding these scaling laws remains underdeveloped. In this paper, we explore the neural scaling laws for deep operator networks, which involve learning mappings between function spaces, with a focus on the Chen and Chen style architecture. These approaches, which include the popular Deep Operator Network (DeepONet), approximate the output functions using a linear combination of learnable basis functions and coefficients that depend on the input functions. We establish a theoretical framework to quantify the neural scaling laws by analyzing its approximation and generalization errors. We articulate the relationship between the approximation and generalization errors of deep operator networks and key factors such as network model size and training data size. Moreover, we address cases where input functions exhibit low-dimensional structures, allowing us to derive tighter error bounds. These results also hold for deep ReLU networks and other similar structures. Our results offer a partial explanation of the neural scaling laws in operator learning and provide a theoretical foundation for their applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Correlation functions on the Half-BPS Wilson loop: perturbation and hexagonalization

We compute correlation functions of protected primaries on the 1/2-BPS Wilson loop in N=4 super Yang-Mills theory at weak coupling. We first perform direct perturbative computation at one loop in the planar limit and present explicit formulae for general two-, three- and four-point functions. The results for two- and three-point functions as well as four-point functions in special kinematics are in perfect agreement with the localization computation performed in arXiv:1802.05201 . We then analyze the results in view of the integrability-based approach called “hexagonalization”, which was introduced previously to study the correlation functions in the absence of the Wilson loop. In this approach, one decomposes the correlator into fundamental building blocks called “hexagons”, and glues them back together by summing over the intermediate states. Through the comparison, we conjecture that the correlation functions on the Wilson loop can be computed by contracting hexagons with boundary states, where each boundary state represents a segment of the Wilson loop. As a byproduct, we make predictions for the large-charge asymptotics of the structure constants on the Wilson loop. Along the way, we refine the conjecture for the integrability-based approach to the general non-BPS structure constants on the Wilson loop, proposed originally in arXiv:1706.02989 .

1/N Expansion↗

DOE OSTI2025

Nuclear level density and γ -ray strength function of Ni 67 and the impact on the i process

Proton- γ coincidences from ( d , p ) reactions between a Ni 66 beam and a deuterated polyethylene target have been analyzed with the inverse-Oslo method to find the nuclear level density (NLD) and γ -ray strength function ( γ SF ) of Ni 67 . The Ni 66 ( n , γ ) capture cross section has been calculated using the Hauser-Feshbach model in using the measured NLD and γ SF as constraints. The results confirm that the Ni 66 ( n , γ ) reaction acts as a bottleneck when relying on one-zone nucleosynthesis calculations. However, the impact of this reaction is strongly dampened in multizone models of low-metallicity AGB stars experiencing i -process nucleosynthesis. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Tensor force role in β decays analyzed within the Gogny-interaction shell model

The half-life of the famous C 14 β decay is anomalously long, with different mechanisms: the tensor force, cross-shell mixing, and three-body forces, proposed to explain the cancellations that lead to a small transition matrix element. In this study, we revisit and analyze the role of the tensor force for the β decay of C 14 as well as of neighboring isotopes. We add a tensor force to the Gogny interaction, and derive an effective Hamiltonian for shell-model calculations. The calculations were carried out in a p – s d model space to investigate cross-shell effects. Furthermore, we decompose the wave functions according to the total orbital angular momentum L in order to analyze the effects of the tensor force and cross-shell mixing. The inclusion of the tensor force significantly improves the shell-model calculations of the β -decay properties of carbon isotopes. In particular, the anomalously slow β decay of C 14 can be explained by the isospin T = 0 part of the tensor force, which changes the components of N 14 with the orbital angular momentum L = 0 , 1 , and results in a dramatic suppression of the Gamow-Teller transition strength. At the same time, the description of other nearby β decays are improved. Decomposition of wave function into L components illuminates how the tensor force modifies nuclear wave functions, in particular suppression of β -decay matrix elements. Cross-shell mixing also has a visible impact on the β -decay strength. Inclusion of the tensor force does not seem to significantly change, however, binding energies of the nuclei within the phenomenological interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Assessing Correlations of Perovskite Catalytic Performance with Electronic Structure Descriptors

Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band center has been used to guide material discovery and fundamental understanding of an array of perovskite compounds for use in catalyzing the oxygen reduction and evolution reactions. Yet, an assessment of the effectiveness of the oxygen p-band center at predicting key measures of perovskite catalytic activity has not been made and would be highly beneficial to guide future predictions and codify best practices. In this work, we have used density functional theory at the Perdew–Burke–Ernzerhof (PBE), PBEsol, PBE + U, strongly constrained and appropriately normed functional, and Heyd–Scuseria–Ernzerhof (HSE06) levels to assess the correlations of numerous measures of catalytic performance for a series of technologically relevant perovskite oxides, using the bulk oxygen p-band center as an electronic structure descriptor. We have analyzed correlations of the calculated oxygen p-band center for all considered functionals with the experimentally measured X-ray emission spectroscopy oxygen p-band center and multiple measures of catalytic activity, including high-temperature oxygen reduction surface exchange rates, aqueous oxygen evolution current densities, and binding energies of oxygen evolution intermediate species. Our findings show that the best correlations for all measures of catalytic activity considered here are made with PBE-level calculations, with strong observed linear correlations with the bulk oxygen p-band center (R 2 = 0.81–0.87). This study illustrates that strong linear correlations between numerous important measures of catalytic activity and the oxygen p-band bulk descriptor can be obtained under a consistent computational framework, and these correlations can serve as a guide for future experiments and simulations for development of perovskite and related oxide catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A numerical Poisson solver with improved radial solutions for a self-consistent locally scaled self-interaction correction method

Abstract The universal applicability of density functional approximations is limited by self-interaction error made by these functionals. Recently, a novel one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities was proposed. The locally scaled SIC (LSIC) method is exact for the one-electron densities, and unlike the well-known Perdew–Zunger SIC (PZSIC) method recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to PZSIC method as a special case when isoorbital indicator is set to the unity. Here, we present a numerical scheme that we have adopted to evaluate the Coulomb potential of the electron density scaled by the iso-orbital indicator required for the self-consistent LSIC calculations. After analyzing the behavior of the finite difference method (FDM) and the green function solution to the radial part of the Poisson equation, we adopt a hybrid approach that uses the FDM for the Coulomb potential due to the monopole and the GF for all higher-order terms. The performance of the resultant hybrid method is assessed using a variety of systems. The results show improved accuracy than earlier numerical schemes. We also find that, even with a generic set of radial grid parameters, accurate energy differences can be obtained using a numerical Coulomb solver in standard density functional studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗