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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Improving initialization and evolution accuracy of cosmological neutrino simulations

Neutrino mass constraints are a primary focus of current and future large-scale structure (LSS) surveys. Non-linear LSS models rely heavily on cosmological simulations — the impact of massive neutrinos should therefore be included in these simulations in a realistic, computationally tractable, and controlled manner. Here, a recent proposal to reduce the related computational cost employs a symmetric neutrino momentum sampling strategy in the initial conditions. We implement a modified version of this strategy into the Hardware/Hybrid Accelerated Cosmology Code (HACC) and perform convergence tests on its internal parameters. We illustrate that this method can impart Script $\mathcal{O}$(1%) numerical artifacts on the total matter field on small scales, similar to previous findings, and present a method to remove these artifacts using Fourier-space filtering of the neutrino density field. Moreover, we show that the converged neutrino power spectrum does not follow linear theory predictions on relatively large scales at early times at the 15% level, prompting a more careful study of systematics in particle-based neutrino simulations. We also present an improved method for backscaling linear transfer functions for initial conditions in massive neutrino cosmologies that is based on achieving the same relative neutrino growth as computed with Boltzmann solvers. Our self-consistent backscaling method yields sub-percent accuracy in the total matter growth function. Comparisons for the non-linear power spectrum with the Mira-Titan emulator at a neutrino mass of m ν = 0.15 eV are in very good agreement with the expected level of errors in the emulator and in the direct N-body simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Heavy flavor quenching and flow: the roles of initial condition, pre-equilibrium evolution, and in-medium interaction

Within an advanced Langevin-hydrodynamics framework coupled to a hybrid fragmentation-coalescence hadronization model, we study heavy flavor quenching and flow in relativistic heavy-ion collisions. We investigate how the initial heavy quark spectrum, the in-medium energy loss and hadronization mechanisms of heavy quarks, the evolution profile of the pre-equilibrium stage, the medium flow, and the temperature dependence of heavy quark diffusion coefficients influence the suppression and elliptic flow of heavy mesons at the RHIC and the LHC. Our results show that the different modeling of initial conditions, pre-equilibrium evolution, and in-medium interactions can individually yield uncertainties of approximately 10-40% in D meson suppression and flow at a low transverse momentum. Furthermore, we also find that proper combinations of collisional versus radiative energy loss, coalescence versus fragmentation in hadronization, and the inclusion of medium flow are the most important factors for describing the suppression and elliptic flow of heavy mesons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The Monarch Initiative in 2024: an analytic platform integrating phenotypes, genes and diseases across species

Abstract Bridging the gap between genetic variations, environmental determinants, and phenotypic outcomes is critical for supporting clinical diagnosis and understanding mechanisms of diseases. It requires integrating open data at a global scale. The Monarch Initiative advances these goals by developing open ontologies, semantic data models, and knowledge graphs for translational research. The Monarch App is an integrated platform combining data about genes, phenotypes, and diseases across species. Monarch's APIs enable access to carefully curated datasets and advanced analysis tools that support the understanding and diagnosis of disease for diverse applications such as variant prioritization, deep phenotyping, and patient profile-matching. We have migrated our system into a scalable, cloud-based infrastructure; simplified Monarch's data ingestion and knowledge graph integration systems; enhanced data mapping and integration standards; and developed a new user interface with novel search and graph navigation features. Furthermore, we advanced Monarch's analytic tools by developing a customized plugin for OpenAI’s ChatGPT to increase the reliability of its responses about phenotypic data, allowing us to interrogate the knowledge in the Monarch graph using state-of-the-art Large Language Models. The resources of the Monarch Initiative can be found at monarchinitiative.org and its corresponding code repository at github.com/monarch-initiative/monarch-app.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Sensitivity study with a $\textit{D}$ and $\textit{B}$ mesons modular simulation code of heavy flavor $R_{AA}$ and azimuthal anisotropies based on beam energy, initial conditions, hadronization, and suppression mechanisms

Heavy flavor probes provide important information about the in-medium properties of the quark-gluon plasma produced in heavy-ion collisions. In this work, we investigate the effects of 2D + 1 event-by-event fluctuating hydrodynamic backgrounds on the nuclear suppression factor and momentum anisotropies of heavy flavor mesons and nonphotonic electrons. Using the state-of-the-art $\textit{D}$ and $\textit{B}$ mesons modular simulation code (called “DAB-MOD”), we perform a systematic comparison of different transport equations in the same background, including a few energy-loss models—with and without energy-loss fluctuations—and a relativistic Langevin model with different drag parametrizations. We present the resulting $\textit{D}$ and $\textit{B}$ mesons $R_{A A}, v_2, v_3,$ and $v_4$ as well as multiparticle cumulants, in AuAu collisions at $\sqrt{s_{NN}}$ = 200 GeV and PbPb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV and $\sqrt{s_{NN}}$ = 5.02 TeV , and compare them to the available experimental data. The $v_2${4}/$v_2${2} ratio, which is known to be a powerful probe of the initial conditions and flow fluctuations in the soft sector, is also studied in the context of heavy flavor. We also investigate the correlations between the transverse anisotropies of heavy mesons and all charged particles to better understand how heavy quarks couple to the hydrodynamically expanding quark-gluon plasma. Finally, we study the influence that different initial conditions and the implementation of heavy-light quark coalescence has on our results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Correlations between flow and transverse momentum in Xe + Xe and Pb + Pb collisions at the LHC with the ATLAS detector: A probe of the heavy-ion initial state and nuclear deformation

The correlations between flow harmonics v n for n = 2, 3, and 4 and mean transverse momentum [p T ] in 129 Xe + 129 Xe and 208 Pb + 208 Pb collisions at $\sqrt{s}$ = 5.44 and 5.02 TeV, respectively, are measured using charged particles with the ATLAS detector. The correlations are potentially sensitive to the shape and size of the initial geometry, nuclear deformation, and initial momentum anisotropy. The effects from nonflow and centrality fluctuations are minimized, respectively, via a subevent cumulant method and an event-activity selection based on particle production at very forward rapidity. The v n -[p T ] correlations show strong dependencies on centrality, harmonic number n, p T , and pseudorapidity range. Current models qualitatively describe the overall centralityand system-dependent trends but fail to quantitatively reproduce all features of the data. In central collisions, where models generally show good agreement, the v 2 -[p T ] correlations are sensitive to the triaxiality of the quadruple deformation. Comparison of the model with the Pb + Pb and Xe + Xe data confirms that the 129 Xe nucleus is a highly deformed triaxial ellipsoid that has neither a prolate nor oblate shape. This provides strong evidence for a triaxial deformation of the 129 Xe nucleus from high-energy heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Proton Shell Gaps in N = 28 Nuclei from the First Complete Spectroscopy Study with FRIB Decay Station Initiator

The first complete measurement of the $β$-decay strength distribution of $_{17}^{45}$Cl 28 was performed at the Facility for Rare Isotope Beams (FRIB) with the FRIB Decay Station Initiator during the second FRIB experiment. The measurement involved the detection of neutrons and $γ$ rays in two focal planes of the FRIB Decay Station Initiator in a single experiment for the first time. This enabled an analytical consistency in extracting the $β$-decay strength distribution over the large range of excitation energies, including neutron unbound states. Here, we observe a rapid increase in the $β$-decay strength distribution above the neutron separation energy in $_{18}^{45}$Ar 27 . This was interpreted to be caused by the transitioning of neutrons into protons excited across the Z = 20 shell gap. The SDPF-MU interaction with reduced shell gap best reproduced the data. The measurement demonstrates a new approach that is sensitive to the proton shell gap in neutron rich nuclei according to SDPF-MU calculations.

39 ≤ A ≤ 58↗
DOE OSTI2025

Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules

Studies on quantum algorithms for ground-state energy estimation often assume perfect ground-state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here, we address that problem in two ways: by faster preparation of matrix-product-state (MPS) approximations and by more efficient filtering of the prepared state to find the ground-state energy. We show how to achieve unitary synthesis with a Toffoli complexity about 7 × lower than that in prior work and use that to derive a more efficient MPS-preparation method. For filtering, we present two different approaches: sampling and binary search. For both, we use the theory of window functions to avoid large phase errors and minimize the complexity. We find that the binary-search approach provides better scaling with the overlap at the cost of a larger constant factor, such that it will be preferred for overlaps less than about 0.003 . Finally, we estimate the total resources to perform ground-state energy estimation of Fe - S cluster systems, including the Fe Mo cofactor by estimating the overlap of different MPS initial states with potential ground states of the Fe Mo cofactor using an extrapolation procedure. With a modest MPS bond dimension of 4000 , our procedure produces an estimate of approximately 0.9 overlap squared with a candidate ground state of the Fe Mo cofactor, producing a total resource estimate of 7.3 × 10 10 Toffoli gates; neglecting the search over candidates and assuming the accuracy of the extrapolation, this validates prior estimates that have used perfect ground-state overlap. This presents an example of a practical path to prepare states of high overlap in a challenging-to-compute chemical system. Published by the American Physical Society 2025

Berry, Dominic W. (ORCID:0000000334461449)↗
DOE OSTI2022

Predicting initial dissolution rates using structural features from molecular dynamics simulations

Predicting chemical durability of glass materials is important for various applications from daily life such as drink glass and kitchen ware to advanced technologies such as nuclear waste disposal and biomedicine. In this work, we explored prediction of initial dissolution rate through structural features from molecular dynamics (MD) simulations for a wide range of glass compositions (total 28) including borosilicate and aluminosilicate glasses, ZrO 2 -containing and V 2 O 5 -containing boroaluminosilicate glasses. The initial dissolution rates (r 0 ) measured experimentally at 90 °C with varying solution conditions were correlated with structural features (e.g., polyhedral linkages and non-bridging oxygen species) obtained from MD simulations, either from this study or from literature. Since hydrolysis of the glass network through breaking of the network former linkages (e.g., Si-O-Si, Si-O-Al, etc.) is a critical step of network glass dissolution, the statistics of these linkages obtained from MD were correlated to r0 through linear regression, where the coefficient of determination (R 2 ) and root mean square error are found to be 0.949 and 0.681, respectively. This model was compared and discussed with existing models developed by various approaches including machine learning, the kinetic rate equation, topological constraint theory, and other descriptors from MD simulations. The discussion provides insights on future model improvements to predict glass dissolution. In addition, the impact of V 2 O 5 on the glass dissolution was examined in detail, implicating that the impact is not the same across all glass compositions and test conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The fall, recovery, classification, and initial characterization of the Hamburg, Michigan H4 chondrite

Abstract The Hamburg meteorite fell on January 16, 2018, near Hamburg, Michigan, after a fireball event widely observed in the U.S. Midwest and in Ontario, Canada. Several fragments fell onto frozen surfaces of lakes and, thanks to weather radar data, were recovered days after the fall. The studied rock fragments show no or little signs of terrestrial weathering. Here, we present the initial results from an international consortium study to describe the fall, characterize the meteorite, and probe the collision history of Hamburg. About 1 kg of recovered meteorites was initially reported. Petrology, mineral chemistry, trace element and organic chemistry, and O and Cr isotopic compositions are characteristic of H4 chondrites. Cosmic ray exposure ages based on cosmogenic 3 He, 21 Ne, and 38 Ar are ~12 Ma, and roughly agree with each other. Noble gas data as well as the cosmogenic 10 Be concentration point to a small 40–60 cm diameter meteoroid. An 40 Ar‐ 39 Ar age of 4532 ± 24 Ma indicates no major impact event occurring later in its evolutionary history, consistent with data of other H4 chondrites. Microanalyses of phosphates with LA‐ICPMS give an average Pb‐Pb age of 4549 ± 36 Ma. This is in good agreement with the average SIMS Pb‐Pb phosphate age of 4535.3 ± 9.5 Ma and U‐Pb Concordia age of 4535 ± 10 Ma. The weighted average age of 4541.6 ± 9.5 Ma reflects the metamorphic phosphate crystallization age after parent body formation in the early solar system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Dependence of Enstrophy Transport and Mixed Mass on Dimensionality and Initial Conditions in the Richtmyer–Meshkov Instability Induced Flows

Here we present a comparative study of the enstrophy budget and mixed mass between two- and three-dimensional flows induced by Richtmyer–Meshkov instability (RMI). Specifically, the individual contributions to the enstrophy budget due to the production from baroclinicity and from vortex stretching (which vanishes in two-dimensional (2D) flow) are delineated. This is enabled by a set of two- and three-dimensional computations at Atwood 0.5 having both narrow- and broad-band perturbations. A further three-dimensional (3D) computation is conducted at Atwood 0.9 using an identical narrowband perturbation to the Atwood 0.5 case to examine the sensitivity to density ratio. The mixed mass is also considered with the goal to obtain insight on how faithfully a simplified calculation performed in two dimensions can capture the mixed mass for an inertial confinement fusion (ICF) or other practical application. It is shown that the late time power law decay of variable density enstrophy is substantially different in two and three dimensions for the narrowband initial perturbation. The baroclinic production term is negligible in three dimensions (aside from the initial shock interaction), as vortex stretching is larger by two orders of magnitude. The lack of vortex stretching considerably reduces the decay rate in both narrowband and broadband perturbations in two dimensions. In terms of mixed mass, the lack of vortex stretching reduces the mixed mass in two dimensions compared to three in all cases. In the broadband cases, the spectral bandwidth in the 2D case is wider; hence, there is a longer time period of sustained linear growth which reduces the normalized mixed mass further.

42 ENGINEERING↗
DOE OSTI2022

Electric discharge initiation in water with gas bubbles: A time scale approach

High voltage nanosecond pulse driven electric discharges in de-ionized water with an argon bubble suspended between two electrodes were experimentally investigated. Two electrode configurations were used to temporally resolve the time scales of the discharge from the applied voltage rise time (7 ns), through the end of the first pulse (∼30 ns), and longer (>50 ns). We found that, in positive and negative applied voltage polarities, discharge initiates in the water at the tip of the anode. The discharge in the water rapidly extends (∼104 m/s) to the apex of the bubble and light emitted from inside the bubble begins to form. The steep rate of rise of the applied voltage (dV/dt<4 kV/ns) and the short time for the development of discharge in the water suggest that cavitation is a likely mechanism for discharge initiation and propagation in water. In addition, the short duration of the applied voltage pulse results in only a partial Townsend discharge inside the bubble.

Sponsel, Nicholas L. (ORCID:0000000181729378)↗
DOE OSTI2025

Characterization of ablator dynamics initiated by picket-pulse conditions

Direct-drive laser-fusion targets may include low-cost plastic ablator material. Here, this work describes a tabletop experimental system designed to enable the investigation of the interaction of such ablator material as a function of the laser wavelength and the associated excitation mechanism. This experimental system offers time-resolved imaging of the material response with subpicosecond temporal resolution and ≈1-μm spatial resolution. The system involves synchronized femtosecond and picosecond lasers to initiate and characterize the dynamics of polystyrene planar targets irradiated by conditions similar to a “picket” prepulse from a direct-drive pulse shape. Ultrafast imaging of the initial excitation process followed by the resulting critical plasma formation, shock-wave propagation, and blowoff plasma expansion is used to compare the impact of excitation wavelength, 355 nm or 266 nm, on the ensuing dynamics. This work aims to investigate fundamental laser material interactions to help advance physics models that can inform the development of laser driver and target designs.

42 ENGINEERING↗
DOE OSTI2020

Noncontact catalysis: Initiation of selective ethylbenzene oxidation by Au cluster-facilitated cyclooctene epoxidation

Traditionally, a catalyst functions by direct interaction with reactants. In a new noncontact catalytic system (NCCS), an intermediate produced by one catalytic reaction serves as an intermediary to enable an independent reaction to proceed. An example is the selective oxidation of ethylbenzene, which could not occur in the presence of either solubilized Au nanoclusters or cyclooctene, but proceeded readily when both were present simultaneously. The Au-initiated selective epoxidation of cyclooctene generated cyclooctenyl peroxy and oxy radicals that served as intermediaries to initiate the ethylbenzene oxidation. This combined system effectively extended the catalytic effect of Au. The reaction mechanism was supported by reaction kinetics and spin trap experiments. NCCS enables parallel reactions to proceed without the constraints of stoichiometric relationships, offering new degrees of freedom in industrial hydrocarbon co-oxidation processes.

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

Structural basis for ATG9A recruitment to the ULK1 complex in mitophagy initiation

The assembly of the autophagy initiation machinery nucleates autophagosome biogenesis, including in the PINK1- and Parkin-dependent mitophagy pathway implicated in Parkinson’s disease. The structural interaction between the sole transmembrane autophagy protein, autophagy-related protein 9A (ATG9A), and components of the Unc-51–like autophagy activating kinase (ULK1) complex is one of the major missing links needed to complete a structural map of autophagy initiation. We determined the 2.4-Å x-ray crystallographic structure of the ternary structure of ATG9A carboxyl-terminal tail bound to the ATG13:ATG101 Hop1/Rev7/Mad2 (HORMA) dimer, which is part of the ULK1 complex. We term the interacting portion of the extreme carboxyl-terminal part of the ATG9A tail the “HORMA dimer–interacting region” (HDIR). This structure shows that the HDIR binds to the HORMA domain of ATG101 by β sheet complementation such that the ATG9A tail resides in a deep cleft at the ATG13:ATG101 interface. Disruption of this complex in cells impairs damage-induced PINK1/Parkin mitophagy mediated by the cargo receptor NDP52.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Early initiation of prophylactic anticoagulation for prevention of coronavirus disease 2019 mortality in patients admitted to hospital in the United States: cohort study

Early initiation of prophylactic anticoagulation compared with no anticoagulation among patients admitted to hospital with covid-19 was associated with a decreased risk of 30 day mortality and no increased risk of serious bleeding events. These findings provide strong real world evidence to support guidelines recommending the use of prophylactic anticoagulation as initial treatment for patients with covid-19 on hospital admission.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Statistical analysis of the fluctuations of an initial-state model with independently distributed hot spots

Abstract We determine the uncorrelated modes that characterize the fluctuations in a semi-realistic model for the initial state of high-energy nuclear collisions, consisting of hot spots whose positions are distributed independently. Varying the number of hot spots, their size, and the weights with which they contribute to the initial state, we find that the parameter that has the largest influence on the relative importance of the fluctuation modes is the source size, with more extended hot spots leading to a more marked predominance of the principal modes.

Borghini, Nicolas↗
DOE OSTI2023

Mechanism of Radical Initiation in the Radical SAM Enzyme Superfamily

Radical S-adenosylmethionine (SAM) enzymes use a site-differentiated [4Fe-4S] cluster and SAM to initiate radical reactions through liberation of the 5'-deoxyadenosyl (5'-dAdo•) radical. They form the largest enzyme superfamily, with more than 700,000 unique sequences currently, and their numbers continue to grow as a result of ongoing bioinformatics efforts. The range of extremely diverse, highly regio- and stereo-specific reactions known to be catalyzed by radical SAM superfamily members is remarkable. The common mechanism of radical initiation in the radical SAM superfamily is the focus of this review. Most surprising is the presence of an organometallic intermediate, Ω, exhibiting an Fe–C5'-adenosyl bond. Regioselective reductive cleavage of the SAM S–C5' bond produces 5'-dAdo• to form Ω, with the regioselectivity originating in the Jahn–Teller effect. Ω liberates the free 5'-dAdo• as the catalytically active intermediate through homolysis of the Fe–C5' bond, in analogy to Co–C5' bond homolysis in B 12 , which was once viewed as biology's choice of radical generator.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Density Functional Theory Study of the Initial Stages of Cl-Induced Degradation of α -Cr 2 O 3 Passive Film

The ion exchange and point defect models are two prominent models describing the role of anions, such as chlorides, in the degradation of passive oxide films. Here the thermodynamic feasibility of critical steps of Cl-induced degradation of a hydroxylated α-Cr 2 O 3 (0001) surface, as proposed by these two models, are studied. Both models begin with Cl substitution of surface OH and H 2 O, which becomes less favorable with increasing Cl coverage. The initial stages of Cl-induced breakdown of the α-Cr 2 O 3 depend on Cl coverage and the presence of O vacancy near the surface as follows: (1) neither Cl insertion (supporting the ion exchange model) nor Cr vacancy formation (supporting the point defect model) is feasible at low Cl coverages except in the presence of O vacancies near the surface, where Cl insertion is thermodynamically feasible even at low coverages, (2) in the absence of O vacancies, Cr vacancy formation becomes feasible from 10/12 ML onwards whereas Cl insertion by exchange with subsurface OH only becomes feasible at full coverage. This implies that at higher coverages Cl-induced degradation first initiates through a vacancy formation mechanism, but both insertion and vacancy formation would be feasible at full coverage.

36 MATERIALS SCIENCE↗