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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Performance Evaluation of Weather@home2 Simulations over West African Region

Weather and climate forecasting, using climate models, have become essential tools and life-savers in the West African region; in spite of the fact that climate models do not fully comply with attributes of forecast qualities—RASAP: reliability, association, skill, accuracy, and precision. The objective of this paper is to quantitatively evaluate, in comparison to CRU and ERA5 datasets, the RASAP compliance-level of the weather@home2 modeling system (w@h2). Findings from some statistical evaluations show that, to a moderately significant extent, w@h2 model provides useful information during the monsoon seasons; skills to capture the Little Dry Season over the Guinea zone; predictive skills for the onset season; ability to reproduce all the annual characteristics of the surface maximum air temperature over the region; as well as skill to detect heat waves that usually ravage West Africa during the boreal spring. The model displays traces of attributes that are needed for seasonal climate predictions and applications. Deficiencies in the quantitative reproducibility point to the facts that the model does provide a reliability akin to that of regional climate models. This paper further furnishes a prospective user with information on whether the model might be “useful or not” for a particular application.

West Africa↗
DOE OSTI2018

Does Marine Surface Tension Have Global Biogeography? Addition for the OCEANFILMS Package

We apply principles of Gibbs phase plane chemistry across the entire ocean-atmosphere interface to investigate aerosol generation and geophysical transfer issues. Marine surface tension differences comprise a tangential pressure field controlling trace gas fluxes, primary organic inputs, and sea spray salt injections, in addition to heat and momentum fluxes. Mapping follows from the organic microlayer composition, now represented in ocean system models. Organic functional variations drive the microforcing, leading to (1) reduced turbulence and (by extension) laminar gas-energy diffusion; plus (2) altered bubble film mass emission into the boundary layer. Interfacial chemical behaviors are, therefore, closely reviewed as the background. We focus on phase transitions among two dimensional “solid, liquid, and gaseous” states serving as elasticity indicators. From the pool of dissolved organic carbon (DOC) only proteins and lipids appear to occupy significant atmospheric interfacial areas. The literature suggests albumin and stearic acid as the best proxies, and we distribute them through ecodynamic simulation. Consensus bulk distributions are obtained to control their adsorptive equilibria. We devise parameterizations for both the planar free energy and equation of state, relating excess coverage to the surface pressure and its modulus. Constant settings for the molecular surrogates are drawn from laboratory study and successfully reproduce surfactant solid-to-gas occurrence in compression experiments. Since DOC functionality measurements are rare, we group them into super-ecological province tables to verify aqueous concentration estimates. Outputs are then fed into a coverage, tension, elasticity code. The resulting two dimensional pressure contours cross a critical range for the regulation of precursor piston velocity, bubble breakage, and primary aerosol sources plus ripple damping. Concepts extend the water-air adsorption theory currently embodied in our OCEANFILMS aerosol emissions package, and the two approaches could be inserted into Earth System Models together. Uncertainties in the logic include kinetic and thermochemical factors operating at multiple scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Comparative Analysis via CFD Simulation on the Impact of Graphite Anode Morphologies on the Discharge of a Lithium-Ion Battery

The morphology of electrode materials plays a crucial role in determining the performance of lithium-ion batteries. Traditional computational models often simplify graphite flakes as uniformly sized spheres, which limits their predictive accuracy. In this study, we present a computational workflow that overcomes these limitations by incorporating a more realistic representation of graphite morphologies. This workflow is designed to be flexible and reproducible, enabling efficient evaluation of electrochemical performance across diverse material structures. By exploring different graphite morphologies, our approach accelerates the optimization of material preparation techniques and processing conditions. Our findings reveal that incorporating greater morphological complexity leads to significant deviations from classical model predictions. Instead, our refined model offers a more accurate representation of battery discharge behavior, closely aligning with experimental data. This improvement underscores the importance of detailed morphological descriptions in advancing battery design and performance assessments. To promote accessibility and reproducibility, we provide the developed code for seamless integration with the COMSOL API, allowing researchers to implement and adapt it easily. This computational framework serves as a valuable tool for investigating the impact of graphite morphology on battery performance, bridging the gap between theoretical modeling and experimental validation to enhance lithium-ion battery technology.

25 ENERGY STORAGE↗
DOE OSTI2022

Zinc Oxide–Graphene Nanocomposite-Based Sensor for the Electrochemical Determination of Cetirizine

A nanocomposite electrode of graphene (Gr) and zinc oxide (ZnO) nanoparticles was fabricated to study the electrochemical oxidation behavior of an anti-inflammatory drug, i.e., cetirizine (CET). The voltametric response of CET for bare CPE, Gr/CPE, ZnO/CPE, and the ZnO-Gr nanocomposite electrode was studied. The modifier materials were characterized using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and X-ray powder diffraction (XRD) to comprehend the surface morphology of the utilized modifiers. The influence of pH, scan rate, and accumulation time on the electrooxidation of CET was examined. It was found that the electrochemical oxidation of CET was diffusion-controlled, in which two protons and two electrons participated. The detection limit was found to be 2.8 × 10 -8 M in a linearity range of 0.05–4.0 µM. Study of excipients was also performed, and it was found that they had negligible interference with the peak potential of CET. The validation and utility of the fabricated nanocomposite sensor material were examined by analyzing clinical and biological samples. Stability testing of the nanocomposite electrode was conducted to assess the reproducibility, determining that the developed biosensor has good stability and high efficiency in producing reproducible results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Statistical Significance Testing for Mixed Priors: A Combined Bayesian and Frequentist Analysis

In many hypothesis testing applications, we have mixed priors, with well-motivated informative priors for some parameters but not for others. The Bayesian methodology uses the Bayes factor and is helpful for the informative priors, as it incorporates Occam’s razor via the multiplicity or trials factor in the look-elsewhere effect. However, if the prior is not known completely, the frequentist hypothesis test via the false-positive rate is a better approach, as it is less sensitive to the prior choice. We argue that when only partial prior information is available, it is best to combine the two methodologies by using the Bayes factor as a test statistic in the frequentist analysis. We show that the standard frequentist maximum likelihood-ratio test statistic corresponds to the Bayes factor with a non-informative Jeffrey’s prior. We also show that mixed priors increase the statistical power in frequentist analyses over the maximum likelihood test statistic. We develop an analytic formalism that does not require expensive simulations and generalize Wilks’ theorem beyond its usual regime of validity. In specific limits, the formalism reproduces existing expressions, such as the p-value of linear models and periodograms. We apply the formalism to an example of exoplanet transits, where multiplicity can be more than 10 7 . We show that our analytic expressions reproduce the $p$-values derived from numerical simulations. We offer an interpretation of our formalism based on the statistical mechanics. We introduce the counting of states in a continuous parameter space using the uncertainty volume as the quantum of the state. We show that both the $p$-value and Bayes factor can be expressed as an energy versus entropy competition.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Characterizing Families of Spectral Similarity Scores and Their Use Cases for Gas Chromatography–Mass Spectrometry Small Molecule Identification

Metabolomics provides a unique snapshot into the world of small molecules and the complex biological processes that govern the human, animal, plant, and environmental ecosystems encapsulated by the One Health modeling framework. However, this “molecular snapshot” is only as informative as the number of metabolites confidently identified within it. The spectral similarity (SS) score is traditionally used to identify compound(s) in mass spectrometry approaches to metabolomics, where spectra are matched to reference libraries of candidate spectra. Unfortunately, there is little consensus on which of the dozens of available SS metrics should be used. This lack of standard SS score creates analytic uncertainty and potentially leads to issues in reproducibility, especially as these data are integrated across other domains. In this work, we use metabolomic spectral similarity as a case study to showcase the challenges in consistency within just one piece of the One Health framework that must be addressed to enable data science approaches for One Health problems. Here, using a large cohort of datasets comprising both standard and complex datasets with expert-verified truth annotations, we evaluated the effectiveness of 66 similarity metrics to delineate between correct matches (true positives) and incorrect matches (true negatives). We additionally characterize the families of these metrics to make informed recommendations for their use. Our results indicate that specific families of metrics (the Inner Product, Correlative, and Intersection families of scores) tend to perform better than others, with no single similarity metric performing optimally for all queried spectra. This work and its findings provide an empirically-based resource for researchers to use in their selection of similarity metrics for GC-MS identification, increasing scientific reproducibility through taking steps towards standardizing identification workflows.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model

FTIR spectroscopy accompanied by quantum chemical simulations can reveal important information about molecular structure and intermolecular interactions in the condensed phase. Simulations typically account for the solvent either through cluster quantum mechanical (QM) models, polarizable continuum models (PCM), or hybrid quantum mechanical/molecular mechanical (QM/MM) models. Recently, we studied the effect of aqueous solvent interactions on the vibrational frequencies of lumiflavin, a minimal flavin model, using cluster QM and PCM models. Those models successfully reproduced the relative frequencies of four prominent stretching modes of flavin’s isoalloxazine ring in the diagnostic 1450–1750 cm−1 range but poorly reproduced the relative band intensities. Here, we extend our studies on this system and account for solvation through a series of increasingly sophisticated models. Only by combining elements of QM clusters, QM/MM, and PCM approaches do we obtain an improved agreement with the experiment. The study sheds light more generally on factors that can impact the computed frequencies and intensities of IR bands in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Topological Gauge Actions on the Lattice as Overlap Fermion Determinants

Overlap fermion on the lattice has been shown to properly reproduce topological aspects of gauge fields. In this paper, we review the derivation of Overlap fermion formalism in a torus of three space-time dimensions. Using the formalism, we show how to use the Overlap fermion determinants in the massless and infinite mass limits to construct different continuum topological gauge actions, such as the level-k Chern–Simons action, “half-CS” term and the mixed Chern–Simons (BF) coupling, in a gauge-invariant lattice UV regulated manner. Taking special Abelian and non-Abelian background fields, we demonstrate numerically how the lattice formalism beautifully reproduces the continuum expectations, such as the flow of action under large gauge transformations.

2 + 1 dimensions↗
DOE OSTI2019

The Exchange of Mass and Angular Momentum in the Impact Event of Ice Giant Planets: Implications for the Origin of Uranus

Uranus has a tilted rotation axis, which is supposed to have been caused by a giant impact. In general, an impact event also changes the internal compositional distribution and drives mass ejection from the planet, which may provide the origin of satellites. Previous studies of the impact simulation of Uranus investigated the resultant angular momentum and the ejected mass distribution. However, the effect of changing the initial condition of the thermal and compositional structure is not studied. In this paper, we perform hydrodynamics simulations for the impact events of Uranus-size ice giants composed of a water core surrounded by a hydrogen envelope using two variant methods of the smoothed particle hydrodynamics. We find that the higher-entropy target loses its envelope more efficiently than the low-entropy target. However, the higher-entropy target gains more angular momentum than the lower-entropy target since the higher-entropy target has a more expanded envelope. We discuss the efficiency of angular momentum transport and the amount of the ejected mass and find a simple analytical model to roughly reproduce the outcomes of numerical simulations. We suggest the range of possible initial conditions for the giant impact on proto-Uranus that reproduces the present rotation tilt of Uranus and sufficiently provides the total angular momentum of the satellite system that can be created from the fragments from the giant impact.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Multiband Polarimetric Imaging of HR 4796A with the Gemini Planet Imager

HR4796A hosts a well-studied debris disk with a long history due to its high fractional luminosity and favorable inclination, which facilitate both unresolved and resolved observations. We present new J- and K {sub 1}-band images of the resolved debris disk HR4796A taken in the polarimetric mode of the Gemini Planet Imager (GPI). The polarized intensity features a strongly forward-scattered brightness distribution and is undetected at the far side of the disk. The total intensity is detected at all scattering angles and also exhibits a strong forward-scattering peak. We use a forward-modeled geometric disk in order to extract geometric parameters, polarized fraction, and total intensity scattering phase functions for these data as well as H-band data previously taken by GPI. We find the polarized phase function becomes increasingly more forward-scattering as wavelength increases. We fit Mie and distribution of hollow spheres (DHS) grain models to the extracted functions. We find that it is possible to generate a satisfactory model for the total intensity using a DHS model, but not with a Mie model. We find that no single grain population of DHS or Mie grains of arbitrary composition can simultaneously reproduce the polarized fraction and total intensity scattering phase functions, indicating the need for more sophisticated grain models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Rarity of Very Red Trans-Neptunian Objects in the Scattered Disk

We investigate the origins of the photometrically very red (VR) and less red (LR) trans-Neptunian objects (TNOs). We first reanalyze the data set of Marsset et al. and find that in addition to the known color–inclination correlation in hot TNOs, a similar trend exists for color–eccentricity. We show that VR TNOs are sharply constrained to eccentricities <0.42 and inclinations <21°, leading to a paucity of VR scattered disk and distant mean motion resonance objects. We then interpret these findings using N-body simulations accounting for Neptune’s outward migration into a massless particles disk and find that these observations are best reproduced with an LR-to-VR color transition line between ∼38 and 42 au in the primordial disk, separating the objects’ formation locations. For an initial surface density profile (Σ ∝ 1/r {sup 2}), a color transition around 38 au is needed to explain the high abundance of VR plutinos, but it creates too many VR scattered disk objects, while a transition line around 42 au seems to better reproduce the scattered disk colors but creates virtually no VR plutinos. Our simulations furthermore show that the rarity of VR particles at high eccentricity is possibly due to the absence of sweeping higher-order MMRs, and secular resonances, beyond 42 au. Inspecting individual populations, we show that the majority of VR SDOs originate as objects trapped in Neptune’s second- and third-order MMRs. These then evolve due to diffusion, scattering, Kozai–Lidov cycles, and secular resonances into their current orbits. Future unbiased color surveys are crucial to better constrain the TNOs dynamical origins.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

A Model of Solar Equilibrium: The Hydrodynamic Limit

Helioseismology has revealed the internal density and rotation profiles of the Sun. Yet, knowledge of its magnetic fields and meridional circulation is confined much closer to the surface, and latitudinal entropy gradients are below detectable limits. While numerical simulations can offer insight into the interior dynamics and help identify which ingredients are necessary to reproduce particular observations, some features of the Sun can be understood analytically from an equilibrium perspective. Examples of such features include: the 1D density profile arising from steady-state energy transport from the core to the surface, and the tilting of isorotation contours in the convection zone (CZ) due to baroclinic forcing. To help answer the question of which features can be explained by equilibrium, we propose analyzing stationary axisymmetric ideal magnetohydrodynamic flows in the solar regime. By prescribing an appropriate entropy at the surface, we recover a rotation profile that reasonably matches observations in the bulk of the CZ. Additionally, by including the effects of poloidal flow, we reproduce a feature that is reminiscent of the near surface shear layer. Furthermore, no tachocline-like feature is seen in hydrodynamic equilibrium, suggesting the importance of either dynamics or magnetic fields in its description.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Radiation Hydrodynamical Simulations of the First Quasars

Supermassive black holes (SMBHs) are the central engines of luminous quasars and are found in most massive galaxies today. But the recent discoveries of ULAS J1120+0641, a 2 × 10 9 ${M}_{\odot }$ black hole (BH) at z = 7.1, and ULAS J1342+0928, a 8.0 × 10 8 ${M}_{\odot }$ BH at z = 7.5, now push the era of quasar formation up to just 690 Myr after the Big Bang. Here we report new cosmological simulations of SMBHs with X-rays fully coupled to primordial chemistry and hydrodynamics which show that J1120 and J1342 can form from direct collapse black holes if their growth is fed by cold, dense accretion streams, like those thought to fuel rapid star formation in some galaxies at later epochs. Our models reproduce all of the observed properties of J1120: its mass, luminosity, and H ii region as well as star formation rates and metallicities in its host galaxy. They also reproduce the dynamical mass of the innermost 1.5 kpc of its emission region recently measured by ALMA and J-band magnitudes that are in good agreement with those found by the VISTA Hemisphere Survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Constraining the Evolution of the Proton Distribution Function in the Heliotail

We use Interstellar Boundary Explorer (IBEX) measurements of energetic neutral atoms (ENAs) to constrain the proton (mostly pickup ion, PUI) distribution in the heliotail. In our previous study, we solved the Parker transport equation and found that the velocity diffusion coefficient $D(v)$ for PUIs is approximately $D(v)$ ~ 1.1 × 10 -8 km 2 s -3 ($v/v_0$) 1.3 , assuming the initial proton distribution processed by the termination shock (TS), $f_{p,0}$, is a kappa distribution with kappa index $ₖ_{p,0}$ = 1.63. In this study, we test different forms for $f_{p,0}$. We find that if $f_{p,0}$ is kappa-distributed and $D(v)$ = $D_0(v/v_0)^{1.3}$, any kappa index in the range 1.5 < $κ_{p,0}$ < 10 is consistent with IBEX data if $D_0 ~$ 0.8–1.3 × 10 -8 km 2 s -3 . While the case where $D(v)$ ∝ $v^{1.3}$ yields ENA fluxes that appear to best reproduce IBEX data for any $κ_{p,0}$, it is possible for $D(v)$ to scale close to $~v^{2/3}$ or $~v^2$ within our uncertainties by changing $D_0$. We also show that an upstream PUI filled-shell distribution that is heated by a quasi-stationary TS, generating a downstream filled-shell with large cutoff speed, yields an excess of ENAs > 2 keV compared to IBEX. However, using a fully kinetic particle-in-cell simulation to process a PUI filled-shell across the TS yields ENA spectra consistent with IBEX , reinforcing the significance of self-consistent, preferential PUI heating and diffusion at the TS. Interestingly, an upstream PUI distribution inferred from the particle-in-cell simulation to reproduce Voyager 2 observations of the nose-ward TS is inconsistent with IBEX observations from the heliotail, suggesting differences in the upstream PUI distribution or TS properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

PUSHing Core-collapse Supernovae to Explosions in Spherical Symmetry. II. Explodability and Remnant Properties

In a previously presented proof-of-principle study, we established a parameterized spherically symmetric explosion method (PUSH) that can reproduce many features of core-collapse supernovae. The present paper goes beyond a specific application that is able to reproduce observational properties of SN 1987A and performs a systematic study of an extensive set of nonrotating, solar metallicity stellar progenitor models in the mass range from 10.8 to 120 M ⊙ . This includes the transition from neutron stars to black holes as the final result of the collapse of massive stars, and the relation of the latter to supernovae, possibly faint supernovae, and failed supernovae. We discuss the explosion properties of all models and predict remnant mass distributions within this approach. The present paper provides the basis for extended nucleosynthesis predictions in a forthcoming paper to be employed in galactic evolution models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Actinide Production in the Neutron-rich Ejecta of a Neutron Star Merger

The rapid neutron-capture ("r-") process is responsible for synthesizing many of the heavy elements observed in both the solar system and Galactic metal-poor halo stars. Simulations of r-process nucleosynthesis can reproduce abundances derived from observations with varying success, but so far they fail to account for the observed overenhancement of actinides, present in about 30% of r-process-enhanced stars. In this work, we investigate actinide production in the dynamical ejecta of a neutron star merger (NSM) and explore whether varying levels of neutron-richness can reproduce the actinide boost. We also investigate the sensitivity of actinide production on nuclear physics properties: fission distribution, β-decay, and mass model. For most cases, the actinides are overproduced in our models if the initial conditions are sufficiently neutron-rich for fission cycling. Here, we find that actinide production can be so robust in the dynamical ejecta that an additional lanthanide-rich, actinide-poor component is necessary in order to match observations of actinide-boost stars. We present a simple actinide-dilution model that folds in estimated contributions from two nucleosynthetic sites within a merger event. Our study suggests that while the dynamical ejecta of an NSM are likely production sites for the formation of actinides, a significant contribution from another site or sites (e.g., the NSM accretion disk wind) is required to explain abundances of r-process-enhanced, metal-poor stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Neutron Star Mergers Might Not Be the Only Source of r -process Elements in the Milky Way

Probing the origin of r -process elements in the universe represents a multidisciplinary challenge. We review the observational evidence that probes the properties of r -process sites, and address them using galactic chemical evolution simulations, binary population synthesis models, and nucleosynthesis calculations. Our motivation is to define which astrophysical sites have significantly contributed to the total mass of r -process elements present in our Galaxy. We found discrepancies with the neutron star (NS–NS) merger scenario. When we assume that they are the only site, the decreasing trend of [Eu/Fe] at [Fe/H] > -1 in the disk of the Milky Way cannot be reproduced while accounting for the delay-time distribution (DTD) of coalescence times ( ∝t -1 ) derived from short gamma-ray bursts (GRBs) and population synthesis models. Steeper DTD functions ( ∝t -1.5 ) or power laws combined with a strong burst of mergers before the onset of supernovae (SNe) Ia can reproduce the [Eu/Fe] trend, but this scenario is inconsistent with the similar fraction of short GRBs and SNe Ia occurring in early-type galaxies, and it reduces the probability of detecting GW170817 in an early-type galaxy. One solution is to assume an additional production site of Eu that would be active in the early universe, but would fade away with increasing metallicity. If this is correct, this additional site could be responsible for roughly 50% of the Eu production in the early universe before the onset of SNe Ia. Rare classes of supernovae could be this additional r -process source, but hydrodynamic simulations still need to ensure the conditions for a robust r -process pattern.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A New Model for Electron-capture Supernovae in Galactic Chemical Evolution

We examine the contribution of electron-capture supernovae (ECSNe), low-mass SNe from collapsing Fe cores (FeCCSNe), and rotating massive stars to the chemical composition of the Galaxy. Our model includes contributions to chemical evolution from both thermonuclear ECSNe (tECSNe) and gravitational collapse ECSNe (cECSNe). We show that if ECSNe are predominantly gravitational collapse SNe but about 15% are partial thermonuclear explosions, the model is able to reproduce the solar abundances of several important and problematic isotopes including ${}^{48}\mathrm{Ca}$, ${}^{50}\mathrm{Ti}$, and 54 Cr together with 58 Fe, 64 Ni, 82 Se, and 86 Kr and several of the Zn–Zr isotopes. A model in which no cECSNe occur, only tECSNe with low-mass FeCCSNe or rotating massive stars, proves also very successful at reproducing the solar abundances for these isotopes. Despite the small mass range for the progenitors of ECSNe and low-mass FeCCSNe, the large production factors suffice for the solar inventory of the above isotopes. Our model is compelling because it introduces no new tensions with the solar abundance distribution for a Milky Way model—only tending to improve the model predictions for several isotopes. Here, the proposed astrophysical production model thus provides a natural and elegant way to explain one of the last uncharted territories on the periodic table of astrophysical element production.

79 ASTRONOMY AND ASTROPHYSICS↗