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NASA NTRSDate not supplied

Building access and community standards for opacity data at the onset of next-generation atmosphere observations

The characterization of a diverse set of exoplanet atmosphere observations, ranging from hot gas giants to small temperate rocky worlds, will be one of the legacies of upcoming facilities such as the James Webb Space Telescope (JWST). Our understanding and interpretation of such observations will hinge on our ability to link observations with atmospheric theoretical studies that critically rely on fundamental molecular and atomic opacities. Computing such opacities is a highly non-trivial and inaccessible process which requires several terabytes of available disk space, hours of CPU time per pressure-temperature combination, and requires users to carefully aggregate line lists data from various sources, which limits access and intercomparison of opacity data in the exoplanet community. Here we present MAESTRO (Molecules and Atoms in Exoplanet Science: Tools and Resources for Opacities) an opacity database that can be accessed by the community via a web interface and python API. MAESTRO was built with community input to create a version-controlled opacity database that is easily queryable, includes informative metadata to ensure reproducibility, and exports relevant citations for inclusion in publications. Scheduled for community release in 2022, MAESTRO will prove to be an invaluable community resource in the era of JWST and beyond.

Natasha Batalha↗

DOE OSTI2020

Wintertime Arctic Oscillation and North Atlantic Oscillation and their impacts on the Northern Hemisphere climate in E3SM

The characteristics of the wintertime Arctic Oscillation (AO) and North Atlantic Oscillation (NAO) and their impacts on climate variability over the Northern Hemisphere are important metrics for evaluating a climate system model. Observational analyses reveal that the horizontal and vertical structures in the AO and NAO exhibit a meridional dipole and a large-scale barotropic pattern between the Arctic and mid-latitudes. Historical model simulations from the Energy Exascale Earth System Model (E3SM-HIST) are used to identify how well it captures these major climate modes. It is found that the simulated AO and NAO modes have spatial structures similar to the observed features. In addition, the observed frequency bands in the AO and NAO-related time variability are captured well in the E3SM-HIST simulation. Associated with the positive phase in wintertime AO and NAO, zonal flow and warm advection in mid-latitude continents are enhanced, along with stronger cold flow from enhanced northerly winds over high latitudes. These features are linked to the atmospheric circulation pattern reflected by lower SLP anomalies over the Arctic and higher SLP anomalies over the mid-latitudes. In E3SM-HIST, these spatial associations and main structural features are analogous to those in observations. In the time-height evolution related to winter AO and NAO modes, it can also be seen that the simulations reproduce the downward propagating patterns in observations. Nevertheless, the vertical structures associated with AO and NAO in E3SM-HIST exhibit substantial biases in the lower stratosphere. The cause of these stratospheric biases is investigated using the strength of climatological stratospheric polar vortex (SPV) and wave activity fluxes. The results herein suggest that E3SM-HIST has a reasonable skill in reproducing the observed characteristics related to the winter AO and NAO, although there exist systematic biases in the associated climate variability.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Global evidence for the acclimation of ecosystem photosynthesis to light

Photosynthesis responds quickly to changes in light, increasing with incoming photosynthetic photon flux density (PPFD) until the leaves become light saturated. This instantaneous response to PPFD, which is widely studied and incorporated into models of photosynthesis, is overlaid on non-instantaneous photosynthetic changes resulting from the acclimation of plants to average PPFD over intermediate timescales of a week to months ($\overline{PPFD}$). Such photosynthetic light acclimation is not typically incorporated into models, due to the lack of observational constraints. In this work, we use eddy covariance observations from globally distributed and automated sensor networks, along with photosynthesis estimates from nine terrestrial biosphere models (TBMs), to quantify and assess photosynthetic acclimation to light in natural environments. We also use recent theoretical developments to incorporate light acclimation in a TBM. Our results show widespread light acclimation of ecosystem photosynthesis. On average, a 1 μmol m -2 s -1 increase in $\overline{PPFD}_{10}$ (ten-day average PPFD) leads to a 0.031 ± 0.013 μmol C m -2 s -1 increase in the maximum photosynthetic assimilation rate (A max ), with croplands having stronger acclimation rates than grasslands and forests. Our analysis shows that the TBMs examined either neglect or substantially underestimate light acclimation. By updating a TBM to include photosynthetic acclimation, successfully reproducing the $\overline{PPFD}_{10}$-A max relationship, we provide a robust method for the incorporation of photosynthetic light acclimation in future models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Cu and Ni Co-sputtered heteroatomic thin film for enhanced nonenzymatic glucose detection

Abstract In this work, we report a wafer-scale and chemical-free fabrication of nickel (Ni) and copper (Cu) heteroatomic Cu–Ni thin films using RF magnetron sputtering technique for non-enzymatic glucose sensing application. The as-prepared wafer-scale Cu–Ni thin films exhibits excellent electrocatalytic activity toward glucose oxidation with a 1.86 μM detection limit in the range of 0.01 mM to 20 mM range. The Cu–Ni film shows 1.3- and 5.4-times higher glucose oxidation activity in comparison to the Cu and Ni electrodes, respectively. The improved electrocatalytic activity is attributed to the synergistic effect of the bimetallic catalyst and high density of grain boundaries. The Cu–Ni electrodes also possessed excellent anti-interference characteristics. These results indicate that Cu–Ni heteroatomic thin film can be a potential candidate for the development of non-enzymatic glucose biosensor because of its chemical free synthesis, excellent reproducibility, reusability, and long-term stability.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Internal Conversion between Bright (1 1 B $^+_u$) and Dark (21 A $^-_g$) States in s- trans -Butadiene and s- trans -Hexatriene

Internal conversion (IC) between the two lowest singlet excited states, 1 1 B$_u^+$ and 2 1 A$_g^–$, of s-trans-butadiene and s-trans-hexatriene is investigated using a series of single- and multi- reference wave function and density functional theory (DFT) methodologies. Three independent types of the equation-of-motion coupled-cluster (EOMCC) theory capable of providing an accurate and balanced description of one- as well as two-electron transitions, abbreviated as δ-CR-EOMCC(2,3), DIP-EOMCC(4h2p){N o }, and DEA-EOMCC(4p2h){N u } or DEA-EOMCC(3p1h,4p2h){N u }, consistently predict that the 1 1 B$_u^+$/2 1 A$_g^–$ crossing in both molecules occurs along the bond length alternation coordinate. However, the analogous 1 1 B$_u^+$ and 2 1 A$_g^–$ potentials obtained with some multireference approaches, such as CASSCF and MRCIS(D), as well as with the linear-response formulation of time-dependent DFT (TDDFT), do not cross. Hence, caution needs to be exercised when studying the low-lying singlet excited states of polyenes with conventional multiconfigurational methods and TDDFT. The multistate many-body perturbation theory methods, such as XMCQDPT 2 , do correctly reproduce the curve crossing. Among the simplest and least expensive computational methodologies, the DFT approaches that incorporate the contributions of doubly excited configurations, abbreviated as MRSF (mixed reference spin-flip) TDDFT and SSR( 4,4 ), accurately reproduce our best EOMCC results. This is highly promising for nonadiabatic molecular dynamics simulations in larger systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Dielectron production in central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02TeV

The first measurement of the 𝑒 + ⁢𝑒 − pair production at midrapidity and low invariant mass in central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV at the Large Hadron Collider is presented. The yield of 𝑒 + ⁢𝑒 − pairs is compared with a cocktail of expected hadronic decay contributions in the invariant mass (𝑚𝑒⁢𝑒) and pair transverse momentum (𝑝 T,𝑒⁢𝑒 ) ranges 𝑚 𝑒⁢𝑒 < 3.5 GeV/𝑐 2 and 𝑝 T,𝑒⁢𝑒 < 8 GeV/𝑐. For 0.18 < 𝑚 𝑒⁢𝑒 < 0.5 GeV/𝑐 2 the ratio of data to the cocktail of hadronic contributions amounts to 1.40 ± 0.11⁢(stat.) ± 0.23 ⁢(syst.) ± 0.16⁢ (cocktail) and 1.42 ± 0.11⁢ (stat.) ± 0.23 (syst.)$^{+0.24}_{−0.29}$ ⁢(cocktail), including or not including medium effects in the estimation of the heavy-flavor background, respectively. It is consistent with predictions from two different models for an additional contribution of thermal 𝑒+⁢𝑒− pairs from the hadronic and partonic phases. In the intermediate-mass range (1.2 < 𝑚 𝑒⁢𝑒 < 2.6 GeV/𝑐 2 ), the pair transverse impact parameter of the 𝑒 + ⁢𝑒 − pairs (DCA𝑒⁢𝑒, where “DCA” denotes “distance of closest approach”) is used for the first time in Pb-Pb collisions to separate displaced dielectrons from heavy-flavor hadron decays from a possible (thermal) contribution produced at the interaction point. The data are consistent with a suppression of 𝑒 + ⁢𝑒 − pairs from $𝑐\bar{𝑐}$ and an additional prompt component. Finally, the first direct-photon measurement in the 10% most central Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV is reported via the study of virtual direct photons in the transverse momentum range 1 < 𝑝 T < 5 GeV/𝑐. A model including prompt photons, as well as photons from the preequilibrium and fluid-dynamic phases, can reproduce the result, while being at the upper edge of the data uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Energy Supply Security Index (eesi) v0.1.0

This software computes different metrics that quantify energy supply security. It computes metrics for the amount of energy self-production, autonomy, system adequacy, self-sufficiency and autarky. The software has been developed to compute metrics that are introduced in a journal manuscript, and the software is intended to be published to make the underlying metric calculation accessible and reproducible to the reader of the article. Potential use of the software is for policymakers, energy planners and researchers to guide energy system infrastructure decisions.

Sulzer, Matthias [Swiss Federal Laboratories for M↗

DOE OSTI2024

Understanding the Biases in Global Monsoon Simulations from the Perspective of Atmospheric Energy Transport

Understanding global monsoon (GM) variability and projecting its future changes rely heavily on climate models. However, climate models generally show pronounced biases in GM simulations, and the reasons for this remain unclear. Here, in this study, we evaluate the performance of 20 pairs of climate models that participated in both phase 5 of the Coupled Model Intercomparison Project (CMIP5) and phase 6 of CMIP (CMIP6) and identify the sources of their GM simulation biases from an energy transport perspective. The multimodel mean improvement in CMIP6 compared to CMIP5 is demonstrated by the increasing skill scores for various GM metrics from 0.20–0.79 to 0.48–0.83. More specifically, the dry biases in the Northern Hemisphere Summer Monsoon (NHSM) precipitation in CMIP5 [root-mean-square error (RMSE): 1.85 mm day −1 ] are reduced in CMIP6 (RMSE: 1.66 mm day −1 ). This higher simulation skill is associated with higher skill in simulating the precipitation-solstitial mode, monsoon intensity, and monsoon domains. The improvement in the NHSM precipitation simulation results from that in the meridional transport of atmospheric energy. Atmospheric energy budget analysis shows that the negative biases in downward surface longwave radiation and northward energy transport are smaller in CMIP6 than in CMIP5 in the boreal summer, resulting in a more realistic interhemispheric thermal contrast and meridional gradient of moist static energy. However, a major weakness of the CMIP6 models is found in the Southern Hemisphere Summer Monsoon precipitation simulation due to the positive bias in the top-of-the-atmosphere downward longwave radiation. This study shows that reasonably reproducing the meridional global atmospheric energy transportation is necessary for skillful GM simulation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Validation and Recalibration of the Solubility Models in Support of the Heater Test in Salt Formations

The US Department of Energy Office of Nuclear Energy is conducting a brine availability heater test to characterize the thermal, mechanical, hydrological and chemical response of salt at elevated temperatures. In the heater test, brines will be collected and analyzed for chemical compositions. In order to support the geochemical modeling of chemical evolutions of the brines during the heater test, we are recalibrating and validating the solubility models for the mineral constituents in salt formations up to 100°C, based on the solubility data in multiple component systems as well as simple systems from literature. In this work, we systematically compare the model-predicted values based on the various solubility models related to the constituents of salt formations, with the experimental data. As halite is the dominant constituent in salt formations, we first test the halite solubility model in the Na-Mg-Cl dominated brines. We find the existing halite solubility model systematically over-predict the solubility of halite. We recalibrate the halite model, which can reproduce halite solubilities in Na-Mg-Cl dominated brines well. As gypsum/anhydrite in salt formations controls the sulfate concentrations in associated brines, we test the gypsum solubility model in NaCl solutions up to 5.87 mol•kg –1 from 25 ° C to 50 ° C. The testing shows that the current gypsum solubility model reproduces the experimental data well when NaCl concentrations are less than 1 mol•kg –1 . However, at NaCl concentrations higher than 1, the model systematically overpredicts the solubility of gypsum. In the Na + —Cl – —SO 4 2– —CO 3 2– system, the validation tests up to 100 ° C demonstrate that the model excellently reproduces the experimental data for the solution compositions equilibrated with one single phase such as halite (NaCl) or thenardite (Na 2 SO 4 ), with deviations equal to, or less than, 1.5 %. The model is much less ideal in reproducing the compositions in equilibrium with the assemblages of halite + thenardite, and of halite + thermonatrite (Na 2 CO 3 •H 2 O), with deviations up to 31 %. The high deviations from the experimental data for the multiple assemblages in this system at elevated temperatures may be attributed to the facts that the database has the Pitzer interaction parameters for Cl – —CO 3 2– and SO 4 2– —CO 3 2– only at 25 ° C. Finally, in the Na + —Ca 2+ —SO 4 2– —HCO 3 – system, the validation tests also demonstrate that the model reproduces the equilibrium compositions for one single phase such as gypsum better than the assemblages of more than one phase.

36 MATERIALS SCIENCE↗

DOE OSTI2021

DOE Award No.: DE-FE0023919 Phase 4 Scientific/Technical Report

This is the Phase 4 Report for the ‘Deepwater Methane Hydrate Characterization and Scientific Assessment or Genesis of Methane Hydrates in the Gulf of Mexico (GOM2)’ research project (DOE Award No. DE-FE0023919). The report summarizes activities from October 1, 2019 to September 30, 2020. The project is led by the University of Texas at Austin (UT). The project objective is to gain insight into the nature, formation, occurrence and physical properties of methane hydrate-bearing sediments for the purpose of methane hydrate resource appraisal through the planning and execution of drilling, coring, logging, testing and analytical activities that assess the geologic occurrence, regional context, and characteristics of marine methane hydrate deposits in the Gulf of Mexico outer continental shelf (OCS). We published a dedicated American Association of Petroleum Geologists Bulletin volume describing initial results from the UT-GOM2-1 expedition in Sept. 2020. This is part 1 of a multi-volume commitment by AAPG to this project. We further confirmed that the natural gas in hydrate at GC-955 was formed by primary microbial processes (>76.1 %). The in-situ effective permeability hydrate-bearing sandy silts at the GC-955 reservoir ranges from 0.1 md (1.0×10-16 m2) to 2.4 md (2.4×10-15m2) in cores with 83% to 93% hydrate saturation. The intrinsic permeability (the single phase permeability) is estimated from reconstituted samples to be ~12 md (1.2×10-14 m2) to ~41 md (4.1×10-14 m2). We used observation and models to interpret that the core degradation that is found in pressure cores is due to dissociation of the methane hydrate in the outer circumference of the core and dissolution of that methane into the fresh pore water that the core is stored with. We are designing approaches to minimize this core loss in the future. We spent an enormous amount of effort to further improve the ability of the pressure coring tool (the PCTB) to pressure seal correctly. We completed upgrading the upper section of the PCTB to address poor pressure. We successful tested the modifications at Geotek’s test facility in Salt Lake City (Bench Test II). We completed a Land Test of the PCTB at the Schlumberger Cameron Test and Training Facility (CTTF). The tool did not seal in 6 out of 7 tests and we clearly demonstrated that cuttings were wedging in the ball valve assembly, keeping the ball valve from sealing. We reproduced the failure mechanism observed during the land test at Salt Lake City and confirmed the sensitivity of the ball valve assembly to grit. Geotek designed and tested 9 modifications to address this issue and the PCTB is now 100% successfully sealing in the presence of grit. Our science expedition is scheduled for spring 2022 and we are fully focused on preparing for this. UT and Ohio State completed a Shallow Hazard Assessment report for each proposed UT-GOM2-2 drilling location, pursuant to 30 CFR 250.214(f) and 250.244 (f). The Shallow Hazard Reports will accompany the UT-GOM2-2 Exploration Plan that is submitted to BOEM, and completes the geological and geophysical analysis for UT-GOM2-2 permitting efforts. We updated the UT-GOM2-2 Operations Plan (Version 1). We completed the UT-GOM2-2 Science and Sample Distribution Plan (Version 1). We evaluated the scope, budget, and schedule that would result from using a commercial vessel. We developed detailed drilling schedule, mud volume, and resource estimates. We developed a vessel specification document and a well plan, and sent these documents to prospective vessel contractors.

03 NATURAL GAS↗

DOE OSTI2022

Precision measurement of Compton scattering in silicon with a skipper CCD for dark matter detection

Experiments aiming to directly detect dark matter through particle recoils can achieve energy thresholds of $\mathcal{O}(1\,\mathrm{eV})$. In this regime, ionization signals from small-angle Compton scatters of environmental $\gamma$-rays constitute a significant background. Monte Carlo simulations used to build background models have not been experimentally validated at these low energies. We report a precision measurement of Compton scattering on silicon atomic shell electrons down to 23$\,$eV. A skipper charge-coupled device (CCD) with single-electron resolution, developed for the DAMIC-M experiment, was exposed to a $^{241}$Am $\gamma$-ray source over several months. Features associated with the silicon K, L$_{1}$, and L$_{2,3}$-shells are clearly identified, and scattering on valence electrons is detected for the first time below 100$\,$eV. We find that the relativistic impulse approximation for Compton scattering, which is implemented in Monte Carlo simulations commonly used by direct detection experiments, does not reproduce the measured spectrum below 0.5$\,$keV. The data are in better agreement with $ab$$initio$ calculations originally developed for X-ray absorption spectroscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRSDate not supplied

Transcriptomics Processing Pipelines for Space Biology: An Open Source and Consensus-Driven Approach

Transcriptomics holds significant value in elucidating the relationship between gene expression, experimental factors, biological factors, and various types of omics data. Enhancing our understanding of these connections is paramount for foundational biology, which plays a pivotal role in devising solutions for challenges pertinent to both space travel and terrestrial life. The NASA GeneLab project, part of the Open Science Data Repository (OSDR.nasa.gov), seeks to accelerate space biology research through cataloging and democratizing ‘omics data, including transcriptomics. Since raw omics data are largely inaccessible to non-bioinformaticians, GeneLab works with the scientific community via the Open Science Analysis Working Groups (AWGs) to develop standard processing pipelines to generate and publish processed data. Unlike raw data, processed data have greater immediate value to diverse users with varying technical backgrounds and computational capabilities. Standardizing processing workflows is essential to match the pace of raw data generation, ensure reproducibility, and enable standardized processed data for comparison across datasets. As of June 2023, transcriptomics studies comprise over half of GeneLab datasets hosted on the OSDR, including data from bulk RNA-seq and Affymetrix or Agilent 1-Channel DNA microarray assays. In collaboration with the AWGs, GeneLab developed consensus processing pipelines for these transcriptomics data types that includes quality control, background correction (microarray only), data normalization and quantification, culminating in the detection and annotation of differentially expressed genes. The work presented here describes Nextflow implementations of GeneLab’s consensus transcriptomics pipelines that automates and accelerates processing of these datasets. In addition to the core data processing, these workflows also include raw data staging and a robust verification and validation program to identify errors in real-time, stop additional downstream computation, and preserve computational resources. These workflows are used to generate GeneLab processed data hosted on the OSDR, and are publicly available as open source software for others to use at: https://github.com/nasa/GeneLab_Data_Processing.

Jonathan Oribello↗

DOE OSTI2021

Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments [plus supplemental information]

Here, we present an experimentally parametrized molecular dynamics study of single-molecule and collective orientational relaxation in neat benzonitrile through the analysis of the reorientational anisotropy and polarizability anisotropy time-correlation function (PA-TCF). The simulations show that the PA-TCF is dominated by collective reorientation after 20 ps. Collective reorientation is found to be slower than single-molecule reorientation by a factor of 1.67, consistent with recent experiments. The simulations provide direct evidence of local antiparallel benzonitrile configurations. These structures, which have been the center of some debate, are responsible for the slower rate of collective vs. single-molecule reorientation in the liquid. Further structural analysis indicates that significant Coulombic interactions between the nitrile group and hydrogen atoms on adjacent molecules play a role in the formation of the antiparallel structures. The single-molecule dynamics reflected in the anisotropy are complex and consist of a ballistic regime, restricted angular diffusion, and spatially anisotropic free diffusion. The principal components of the rotational diffusion tensor are independently obtained and shown to reproduce the free diffusion regime of the anisotropy for each principal axis according to the predictions of a previous theory.

14 SOLAR ENERGY↗

DOE OSTI2023

The Intrinsic 150‐Day Periodicity of the Southern Hemisphere Extratropical Large‐Scale Atmospheric Circulation

Abstract The variability of the Southern Hemisphere (SH) extratropical large‐scale circulation is dominated by the Southern Annular Mode (SAM), whose timescale is extensively used as a key metric in evaluating state‐of‐the‐art climate models. Past observational and theoretical studies suggest that the SAM lacks any internally generated (intrinsic) periodicity. Here, we show, using observations and a climate model hierarchy, that the SAM has an intrinsic 150‐day periodicity. This periodicity is robustly detectable in the power spectra and principal oscillation patterns (aka dynamical mode decomposition) of the zonal‐mean circulation, and in hemispheric‐scale precipitation and ocean surface wind stress. The 150‐day period is consistent with the predictions of a new reduced‐order model for the SAM, which suggests that this periodicity is associated with a complex interaction of turbulent eddies and zonal wind anomalies, as the latter propagate from low to high latitudes. These findings present a rare example of periodic oscillations arising from the internal dynamics of the extratropical turbulent circulations. Based on these findings, we further propose a new metric for evaluating climate models, and show that some of the previously reported shortcomings and improvements in simulating SAM's variability connect to the models' ability in reproducing this periodicity. We argue that this periodicity should be considered in evaluating climate models and understanding the past, current, and projected Southern Hemisphere climate variability.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Arrays of Si vacancies in 4 H -SiC produced by focused Li ion beam implantation

Point defects in SiC are an attractive platform for quantum information and sensing applications because they provide relatively long spin coherence times, optical spin initialization, and spin-dependent fluorescence readout in a fabrication-friendly semiconductor. The ability to precisely place these defects at the optimal location in a host material with nano-scale accuracy is desirable for integration of these quantum systems with traditional electronic and photonic structures. Here, we demonstrate the precise spatial patterning of arrays of silicon vacancy (${V}_{Si}$) emitters in an epitaxial 4H -SiC (0001) layer through mask-less focused ion beam implantation of Li + . We characterize these arrays with high-resolution scanning confocal fluorescence microscopy on the Si-face, observing sharp emission lines primarily coming from the ${V1}^{{\prime}}$ zero-phonon line (ZPL). The implantation dose is varied over 3 orders of magnitude, leading to ${V}_{Si}$ densities from a few per implantation spot to thousands per spot, with a linear dependence between ZPL emission and implantation dose. Optically-detected magnetic resonance (ODMR) is also performed, confirming the presence of V2 ${V}_{Si}$. Our investigation reveals scalable and reproducible defect generation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Adaptive 3D convolutional neural network-based reconstruction method for 3D coherent diffraction imaging

We present a novel adaptive machine-learning based approach for reconstructing three-dimensional (3D) crystals from coherent diffraction imaging. We represent the crystals using spherical harmonics (SH) and generate the corresponding synthetic diffraction patterns. We utilize 3D convolutional neural networks (CNNs) to learn a mapping between 3D diffraction volumes and the SH, which describe the boundary of the physical volumes from which they were generated. We use the 3D CNN-predicted SH coefficients as the initial guesses, which are then fine-tuned using adaptive model-independent feedback for improved accuracy. We also adaptively tune the locations, intensities, and decay rates of collections of radial basis functions in order to reproduce the non-uniform internal structure of 3D objects and demonstrate the method for a synthetic volume that has an internal void and a density ramp.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Effect of resistivity on poloidal asymmetries in electron density in the edge and scrape off layer in 3D full-F gyro-fluid simulations with FELTOR

In this contribution, we analyze the poloidal asymmetries in electron density in the edge and scrape-off layer (SOL) in a COMPASS-sized, diverted tokamak with the 3D full-F, isothermal, electromagnetic, and gyro-fluid model FELTOR. The study is performed for different simulations that span over 2 orders of magnitude in resistivity. The poloidal asymmetries of density are evaluated in the edge and the SOL relative to the outer midplane (OMP), where the highest densities are usually found. In the closed magnetic surfaces, the relative poloidal asymmetry with respect to the OMP is not larger than 20% independently of the plasma resistivity. For the open field lines in the SOL, the relative density asymmetry can range from 55% for the highest resistivity to around 40% for the lowest. The lowest densities inside the separatrix are found between the inner midplane and the top of the magnetic configuration, away from the X-point. In the SOL it is usually close to the X-point in the high field side. The observations in the closed field lines are consistent with ballooning transport but in the SOL oppose experimental evidence for high-density plasmas. In conclusion, this indicates the necessity for more complex physics to reproduce the experimental observations in the SOL for higher density plasmas, such as neutral-plasma dynamics and realistic divertor conditions.

3D full-f gyrofluid↗

DOE OSTI2020

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

The high-lying vibrational states of the magnesium dimer (Mg 2 ), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg 2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg 2 . Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm -1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.

74 ATOMIC AND MOLECULAR PHYSICS↗