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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Spectroscopic and Dynamical Studies of Highly Energized Small Polyatomic Molecules (End-of-Grant Report)

The aim of this research program has been to develop models for qualitative and quantitative understanding of complex processes in small molecules, such as vibronic coupling, predissociation, photodissociation, and isomerization. Simple models capture physical insights and lead to intuitive ideas that can enlighten a broad array of problems. Numerical fits can provide predictive power, but rarely impart insights into the underlying mechanisms responsible for the observed phenomena. This DOE supported program has prioritized a quantum mechanical understanding over a perfect numerical fit of spectra. Finding few-parameter models, when those parameters have physical meaning, allows the insights gained from one problem to be easily applied to related problems in other systems. The systems that have been under investigation include atmospherically relevant sulfur-containing compounds, various unimolecular dynamical processes of electronically excited acetylene, and the rovibrational dynamics of formaldehyde and SO 2 .

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

luoyunan/ECNet: First release

ECNet (evolutionary context-integrated neural network) is a deep learning model that guides protein engineering by predicting protein fitness from the sequence. It integrates local evolutionary context from homologous sequences that explicitly model residue-residue epistasis for the protein of interest with the global evolutionary context that encodes rich semantic and structural features from the enormous protein sequence universe.

Luo, Yunan↗

DOE OSTI2026

A Parametric Reduced-Order Model for Inverter Short-Circuit Response in Protection Studies

This paper presents a reduced-order model (ROM) for grid-following (GFL) inverters that reproduces inverter fault current trajectories, including sub transients, transient, and steady-state phases, across a range of fault types, locations, and pre-fault operating points. . The proposed model is developed by: Constructing the positive- and negative-sequence current with parameterization fitted by large data training and fitting Validating using EMT simulation against EMT full model and demonstrating the ROM's capability to capture fault current magnitude, phase angle, and oscillatory transients. Building a standard EMT simulation platform library component for easy configuration and application.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Simulation and Experimental Validation of an Integrated Heat Pump – Thermal Energy Storage Using a Room-Temperature Phase Change Material

As the dependence on electrical heat pumps (HPs) and intermittent renewables increases, grid strains are expected to grow. This necessitates an energy storage system to reduce the mismatch between energy supply and demand. Thus, a proposed dual-mode commercially available 14.1 kW HP was integrated with a single 22°C phase change material (PCM) thermal storage system (TES) to load-shift both cooling and heating loads. The HP-TES system was manufactured and experimentally tested using a novel test matrix based on AHRI 210/240 psychrometric conditions. Furthermore, transient dual-mode system-level HP-TES models were developed in Modelica and validated using the experimental test conditions. Base HP cooling and heating experimental tests at ambient temperatures of 35°C and −8.3°C show that the modified HP-TES maintained the rated system capacity and performance. The HP-TES discharge provided approximately 30% and 50% reductions in cooling and heating demand, respectively. The transient HP-TES models predicted system capacity and total power input for discharge and recharge operating modes within ±4% mean percentage error, and recharge power input within ±2%, with maximum errors occurring at the equipment startup. During system operation, the sources of model deviations are first-order polynomial fits of the PCM digital scanning calorimetry (DSC) data and unaccounted supercooling in the PCM during solidification. Nonetheless, the model predictions agree with the experimental tests, demonstrating the availability of robust, accurate, and validated transient models that can be used for further validation and the development of system controls.

25 ENERGY STORAGE↗

DOE OSTI2022

Resonant acoustic monitoring of damage in plug‐screw feeders

Abstract Plug‐screw feeders are critical in many industrial processes for compressing slurry materials via a rotating plug‐screw feeder. Over time, increasing plug‐screw feeder wear will eventually lead to catastrophic mechanical failure. Early detection of the wear state can prevent unplanned catastrophic failures resulting in operational shut‐downs, costly repairs, and most importantly the health and safety of workers. We present a theoretical basis for a noninvasive, in operando acoustic resonant technique to monitor the wear state of plug‐screw feeders. The technique is based on tracking the resonant acoustic modes of the plug‐screw feeder, which are sensitive to the plug‐screw feeder geometry, material, and operating conditions. We implemented a multivariate polynomial model to estimate the plug‐screw feeder wear state using multiple acoustic resonances by simulating the acoustic resonant modes for two categories of wear (tip and thread damage) that are common in plug‐screw feeders. Fitting multiple resonances to the polynomial model, we demonstrate accurate estimation of the total mass loss, as well as characterization of the type of damage (i.e., tip vs. thread). Current approaches for monitoring plug‐screw feeder wear rely on shutting down the operation and visually inspecting the plug‐screw feeder. The presented acoustic technique offers a noninvasive, in operando measurement approach that mitigates unplanned catastrophic failures. The acoustic resonance technique presented in the paper has a broad range of industrial applications including the Pharmaceutical, Mining, Integrated Biorefineries (IBR), and Additive Manufacturing industries, to name a few.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Mass action model of solution activity via speciation by solvation and ion pairing equilibria

Abstract Solutes and their concentrations influence many natural and anthropogenic solution processes. Electrolyte and solution models are used to quantify and predict such behavior. Here we present a mechanistic solution model based on mass action equilibria. Solvation and ion pairing are used to model speciated solute and solvent concentrations such that they correlate to a solution’s vapor pressure (solvent activity) according to Raoult’s law from dilute conditions to saturation. This model introduces a hydration equilibrium constant ( K ha ) that is used with either an ion dissociation constant ( K id ) or a hydration modifier ( m ) with an experimentally determined ion dissociation constant, as adjustable parameters to fit vapor–liquid equilibrium data. The modeled solvation equilibria are accompanied by molecular dynamics (MD) studies that support a decline in the observed degree of solvation with increased concentration. MD calculations indicate this finding is a combination of a solvent that solvates multiple solutes, and changes in a solute’s solvation sphere, with the dominant factor changing with concentration. This speciation-based solution model is lateral to established electrostatics-based electrolyte theories. With its basis in mass action, the model can directly relate experimental data to the modeled solute and solvent speciated concentrations and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Hydrogen Line Shape Uncertainties in White Dwarf Model Atmospheres

For isolated white dwarf (WD) stars, fits to their observed spectra provide the most precise estimates of their effective temperatures and surface gravities. Even so, recent studies have shown that systematic offsets exist between such spectroscopic parameter determinations and those based on broadband photometry. These large discrepancies (10% in T eff , 0.1 M ⊙ in mass) provide scientific motivation for reconsidering the atomic physics employed in the model atmospheres of these stars. Recent simulation work of ours suggests that the most important remaining uncertainties in simulation-based calculations of line shapes are the treatment of 1) the electric field distribution and 2) the occupation probability (OP) prescription. We review the work that has been done in these areas and outline possible avenues for progress.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Uncertainty Quantification for Component Modeling Using the Discrete-Direct Approach

Threaded fastener behavior can be an important aspect of complex component and system behavior, but there is no one-size-fits-all finite element analysis technique. Proper modeling of threaded fastener joints requires careful consideration of many details, from test setup and data acquisition to constitutive modeling and uncertainty quantification approaches. This report details analysis of a “mini-radax” bolted-joint exemplar where a Discrete-Direct uncertainty quantification approach is employed to evaluate margin of the component. The mini-radax geometry is tested to failure on a drop table, and single-coupon tests of individual fasteners serve as foundational data for the analysis. Analysis predictions complement the test data well and provide additional context for engineering decision-making.

42 ENGINEERING↗

DOE OSTI2020

Search for high mass dijet resonances with a new background prediction method in proton-proton collisions at $\sqrt{s} =$ 13 TeV

A search for narrow and broad resonances with masses greater than 1.8 TeV decaying to a pair of jets is presented. The search uses proton-proton collision data at $ \sqrt{s} $ = 13 TeV collected at the LHC, corresponding to an integrated luminosity of 137 fb$^{−1}$. The background arising from standard model processes is predicted with the fit method used in previous publications and with a new method. The dijet invariant mass spectrum is well described by both data-driven methods, and no significant evidence for the production of new particles is observed. Model independent upper limits are reported on the production cross sections of narrow resonances, and broad resonances with widths up to 55% of the resonance mass. Limits are presented on the masses of narrow resonances from various models: string resonances, scalar diquarks, axigluons, colorons, excited quarks, color-octet scalars, W′ and Z′ bosons, Randall-Sundrum gravitons, and dark matter mediators. The limits on narrow resonances are improved by 200 to 800 GeV relative to those reported in previous CMS dijet resonance searches. The limits on dark matter mediators are presented as a function of the resonance mass and width, and on the associated coupling strength as a function of the mediator mass. These limits exclude at 95% confidence level a dark matter mediator with a mass of 1.8 TeV and width 1% of its mass or higher, up to one with a mass of 4.8 TeV and a width 45% of its mass or higher.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

The Solar Neighborhood. XLVII. Comparing M-dwarf Models with Hubble Space Telescope Dynamical Masses and Spectroscopy

We use HST/STIS optical spectroscopy of 10 M dwarfs in five closely separated binary systems to test models of M-dwarf structure and evolution. Individual dynamical masses ranging from 0.083 to 0.405 M {sub ⊙} for all stars are known from previous work. We first derive temperature, radius, luminosity, surface gravity, and metallicity by fitting the BT-Settl atmospheric models. We verify that our methodology agrees with empirical results from long-baseline optical interferometry for stars of similar spectral types. We then test whether or not evolutionary models can predict those quantities given the stars’ known dynamical masses and the conditions of coevality and equal metallicity within each binary system. We apply this test to five different evolutionary model sets: the Dartmouth models, the MESA/MIST models, the models of Baraffe et al., the PARSEC models, and the YaPSI models. We find marginal agreement between evolutionary model predictions and observations, with few cases where the models respect the condition of coevality in a self-consistent manner. We discuss the pros and cons of each family of models and compare their predictive power.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Optimizing Geant4 Hadronic Models

Geant4, the leading detector simulation toolkit used in high energy physics, employs a set of physics models to simulate interactions of particles with matter across a wide range of energies. These models, especially the hadronic ones, rely largely on directly measured cross-sections and inclusive characteristics, and use physically motivated parameters. However, they generally aim to cover a broad range of possible simulation tasks and may not always be optimized for a particular process or a given material. The Geant4 collaboration recently made many parameters of the models accessible via a configuration interface. This opens a possibility to fit simulated distributions to the thin target experimental datasets and extract optimal values of the model parameters and the associated uncertainties. Such efforts are currently undertaken by the Geant4 collaboration with the goal of offering alternative sets of model parameters, also known as "tunes", for certain applications. The effort should subsequently lead to more accurate estimates of the systematic errors in physics measurements given the detector simulation role in performing the physics measurements. Results of the study are presented to illustrate how Geant4 model parameters can be optimized through applying fitting techniques, to improve the agreement between the Geant4 and the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

High–throughput measurement of plant fitness traits with an object detection method using Faster R–CNN

Revealing the contributions of genes to plant phenotype is frequently challenging because loss-of-function effects may be subtle or masked by varying degrees of genetic redundancy. Such effects can potentially be detected by measuring plant fitness, which reflects the cumulative effects of genetic changes over the lifetime of a plant. However, fitness is challenging to measure accurately, particularly in species with high fecundity and relatively small propagule sizes such as Arabidopsis thaliana. An image segmentation-based method using the software ImageJ and an object detection-based method using the Faster Region-based Convolutional Neural Network (R-CNN) algorithm were used for measuring two Arabidopsis fitness traits: seed and fruit counts. The segmentation-based method was error-prone (correlation between true and predicted seed counts, r 2 = 0.849) because seeds touching each other were undercounted. By contrast, the object detection-based algorithm yielded near perfect seed counts (r 2 = 0.9996) and highly accurate fruit counts (r 2 = 0.980). Comparing seed counts for wild-type and 12 mutant lines revealed fitness effects for three genes; fruit counts revealed the same effects for two genes. Our study provides analysis pipelines and models to facilitate the investigation of Arabidopsis fitness traits and demonstrates the importance of examining fitness traits when studying gene functions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Evidence for Suppression of Structure Growth in the Concordance Cosmological Model

We present evidence for a suppressed growth rate of large-scale structure during the dark-energy dominated era. Modeling the growth rate of perturbations with the ``growth index'' γ, we find that current cosmological data strongly prefer a higher growth index than the value γ=0.55 predicted by general relativity in a flat ΛCDM cosmology. Both the cosmic microwave background data from Planck and the large-scale structure data from weak lensing, galaxy clustering, and cosmic velocities separately favor growth suppression. When combined, they yield γ = 0.633$^{+0.025}_{–0.024}$, excluding γ = 0.55 at a statistical significance of 3.7σ. The combination of fσ8 and Planck measurements prefers an even higher growth index of γ = 0.639$^{+0.024}_{–0.025}$, corresponding to a 4.2σ-tension with the concordance model. In Planck data, the suppressed growth rate offsets the preference for nonzero curvature and fits the data equally well as the latter model. Furthermore, a higher γ leads to a higher matter fluctuation amplitude S 8 inferred from galaxy clustering and weak lensing measurements, and a lower S 8 from Planck data, effectively resolving the S 8 tension.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Wolf-Rayet Galaxies in SDSS-IV MaNGA. II. Metallicity Dependence of the High-mass Slope of the Stellar Initial Mass Function

As hosts of living high-mass stars, Wolf-Rayet (WR) regions or WR galaxies are ideal objects for constraining the high-mass end of the stellar initial mass function (IMF). We construct a large sample of 910 WR galaxies/regions that cover a wide range of stellar metallicity (from Z ~ 0.001 to 0.03) by combining three catalogs of WR galaxies/regions previously selected from the SDSS and SDSS-IV/MaNGA surveys. We measure the equivalent widths of the WR blue bump at ~4650 Å for each spectrum. They are compared with predictions from stellar evolutionary models Starburst99 and BPASS, with different IMF assumptions (high-mass slope α of the IMF ranging from 1.0 to 3.3). Both singular evolution and binary evolution are considered. We also use a Bayesian inference code to perform full spectral fitting to WR spectra with stellar population spectra from BPASS as fitting templates. We then make a model selection among different α assumptions based on Bayesian evidence. These analyses have consistently led to a positive correlation of the IMF high-mass slope α with stellar metallicity Z, i.e., with a steeper IMF (more bottom-heavy) at higher metallicities. Specifically, an IMF with α = 1.00 is preferred at the lowest metallicity (Z ~ 0.001), and an Salpeter or even steeper IMF is preferred at the highest metallicity (Z ~ 0.03). These conclusions hold even when binary population models are adopted.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Search for an eV-Scale Sterile Neutrino Using Improved High-Energy νμ Event Reconstruction in IceCube

This Letter presents the result of a 3+1 sterile neutrino search using 10.7 yr of IceCube data. We analyze atmospheric muon neutrinos that traverse the Earth with energies ranging from 0.5 to 100 TeV, incorporating significant improvements in modeling neutrino flux and detector response compared to earlier studies. Notably, for the first time, we categorize data into starting and throughgoing events, distinguishing neutrino interactions with vertices inside or outside the instrumented volume, to improve energy resolution. The best-fit point for a 3+1 model is found to be at sin^{2}(2θ_{24})=0.16 and Δm_{41}^{2}=3.5 eV^{2}, which agrees with previous iterations of this Letter. The result is consistent with the null hypothesis of no sterile neutrinos with a p value of 3.1%.

Neutrino detection↗

DOE OSTI2020

Moderate-resolution K-band Spectroscopy of Substellar Companion κ Andromedae b

We present moderate-resolution (R ∼ 4000) K-band spectra of the “super-Jupiter,” κ Andromedae b. The data were taken with the OSIRIS integral field spectrograph at Keck Observatory. The spectra reveal resolved molecular lines from H{sub 2}O and CO, and are compared to a custom PHOENIX atmosphere model grid appropriate for young planetary-mass objects. We fit the data using a Markov chain Monte Carlo forward-modeling method. Using a combination of our moderate-resolution spectrum and low-resolution, broadband data from the literature, we derive an effective temperature of T {sub eff} = 1950–2150 K, a surface gravity of logg=3.5--4.5, and a metallicity of [M/H] = −0.2–0.0. These values are consistent with previous estimates from atmospheric modeling and the currently favored young age of the system (<50 Myr). We derive a C/O ratio of 0.70{sub −0.24}{sup +0.09} for the source, broadly consistent with the solar C/O ratio. This, coupled with the slightly subsolar metallicity, implies a composition consistent with that of the host star, and is suggestive of formation by a rapid process. The subsolar metallicity of κ Andromedae b is also consistent with predictions of formation via gravitational instability. Further constraints on formation of the companion will require measurement of the C/O ratio of κ Andromedae A. We also measure the radial velocity of κ Andromedae b for the first time, with a value of −1.4 ± 0.9 km s{sup −1} relative to the host star. We find that the derived radial velocity is consistent with the estimated high eccentricity of κ Andromedae b.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Empirical and mechanistic transient fission gas release model for high-burnup LOCA conditions

In response to the nuclear industry desire to extend burnup beyond current licensing practices, the US Nuclear Regulatory Commission (NRC) released a research information letter (RIL) that provides a basis for analyzing fuel fragmentation, relocation, and dispersal (FFRD) in light-water reactors. Of the five elements discussed, the most ambiguous is the significance of transient fission gas (FG) release (FGR) (tFGR) and its effects on fuel performance under loss-of-coolant accident conditions. In fresh fuel, FG migration and eventual release is primarily governed by diffusion-based mechanisms at higher temperatures (>1,000 °C). However, the mechanisms governing FGR changes as burnup increases. More recent research indicates that FGR increases as burnup increases, specifically under temperature transient conditions, and this release occurs at lower temperatures with a new release mechanism. This behavior has been attributed to microcracking in the fuel and is likely related to microstructure embrittlement with the presence of over pressurized FG bubbles. The NRC RIL outlines the complexity of the phenomenon and a need for a deeper understanding to adequately address FFRD for regulatory application. Here, therefore, this manuscript intends to summarize the publicly available tFGR data and discuss the observed dependencies (e.g., burnup, heating rate, sample geometry, terminal temperature). An empirical model has been developed and benchmarked against recently published experimental data. However, this empirical model is limited to conditions for which fitting data exist and, therefore, a high-level discussion is included to provide a roadmap for atomistically-informed multiscale modeling in conjunction with experimental data collection to develop a mechanistic tFGR model widely applicable to a broad range of nuclear fuel conditions at high burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Bayesian optimization of PYTHIA 8 tunes

A new tune (set of model parameters) is found for the six most important parameters of the PYTHIA 8 final state parton shower and hadronization model using Bayesian optimization. The tune fits the Large Electron-Positron collider (LEPI) data from ALEPH better than the default tune in PYTHIA 8. To the best of our knowledge, we present the most comprehensive application of Bayesian optimization to the tuning of a parton shower and hadronization model using the LEPI data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗