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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Challenges and perspectives for large-scale temperature reconstructions of the past two millennia

Knowledge of the temperature variability during the last one to two millennia is important for providing a perspective to present-day climate excursions, for assessing the sensitivity of the climate to different forcings, and for providing a test bed for climate models. Since systematic instrumental temperature records only extend back to the nineteenth century, such knowledge mainly relies on climate-sensitive proxy data. Here we critically assess some of the many challenges related to large-scale multiproxy temperature reconstructions. We begin with a review of available large-scale temperature reconstructions, focusing on the differences in low-frequency variability and the response to natural forcings such as major volcanic eruptions and changes in total solar irradiance. Then, we discuss different proxy selection strategies, review previously used reconstruction methods, and discuss their ability to reconstruct the amplitude of the low-frequency variability. To shed additional light on the challenges of large-scale reconstructions, we investigate the spatial and temporal correlation structures in the observed temperature field and discuss the implications of these correlation structures regarding the required number and positions of proxies. We demonstrate how the unavoidable uncertainty related to noisy proxies will show up as bias and variance in the reconstruction and that the partition between these forms of errors depends on the reconstruction method. Pseudo-proxy experiments are conducted to further discuss the influence of noise and the requirements regarding the geographical location and number of proxies necessary for reliably reconstructing the low-frequency variability. Finally, we conclude with recommendations for future large-scale temperature reconstructions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Heterogeneous Mixtures of Dictionary Functions to Approximate Subspace Invariance in Koopman Operators: Why Deep Koopman Operators Work

Abstract Koopman operators model nonlinear dynamics as a linear dynamic system acting on a nonlinear function as the state. This nonstandard state is often called a Koopman observable and is usually approximated numerically by a superposition of functions drawn from a dictionary . In a widely used algorithm, extended dynamic mode decomposition (EDMD), the dictionary functions are drawn from a fixed class of functions. Deep learning combined with EDMD has been used to learn novel dictionary functions in an algorithm called deep dynamic mode decomposition (deepDMD). The learned representation both (1) accurately models and (2) scales well with the dimension of the original nonlinear system. In this paper, we analyze the learned dictionaries from deepDMD and explore the theoretical basis for their strong performance. We explore State-Inclusive Logistic Lifting (SILL) dictionary functions to approximate Koopman observables. Error analysis of these dictionary functions show they satisfy a property of subspace approximation, which we define as uniform finite approximate closure. Typically, a Koopman dictionary’s nonlinear functions are homogeneous. In this paper, we discover that structured mixing of heterogeneous dictionary functions drawn from different classes of nonlinear functions achieve the same accuracy and dimensional scaling as the deep-learning-based deepDMD algorithm Yeung et al. ( In: 2019 American Control Conference (ACC), 2019). We specifically show this by building a heterogeneous dictionary comprised of SILL functions and conjunctive radial basis functions (RBFs). This mixed dictionary achieves similar accuracy and dimensional scaling to deepDMD with an order of magnitude reduction in parameters, while maintaining geometric interpretability. These results strengthen the viability of dictionary-based Koopman models to solving high-dimensional nonlinear learning problems.

Johnson, Charles A.↗
DOE OSTI2021

Lower bounds on circuit depth of the quantum approximate optimization algorithm

The quantum approximate optimization algorithm (QAOA) is a method of approximately solving combinatorial optimization problems. While QAOA is developed to solve a broad class of combinatorial optimization problems, it is not clear which classes of problems are best suited for it. One factor in demonstrating quantum advantage is the relationship between a problem instance and the circuit depth required to implement the QAOA method. As errors in noisy intermediate-scale quantum (NISQ) devices increase exponentially with circuit depth, identifying lower bounds on circuit depth can provide insights into when quantum advantage could be feasible. In this work, we identify how the structure of problem instances can be used to identify lower bounds for circuit depth for each iteration of QAOA and examine the relationship between problem structure and the circuit depth for a variety of combinatorial optimization problems including MaxCut and MaxIndSet. Specifically, we show how to derive a graph, G, that describes a general combinatorial optimization problem and show that the depth of circuit is at least the chromatic index of G. By looking at the scaling of circuit depth, we argue that MaxCut, MaxIndSet, and some instances of vertex covering and Boolean satisfiability problems are suitable for QAOA approaches while knapsack and traveling salesperson problems are not.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

RELAP5-3D validation studies based on the High Temperature Test facility

In the spring and summer of 2019, experiments were conducted at the High Temperature Test Facility (HTTF) that form the basis of an upcoming high-temperature gas-cooled reactor (HTGR) thermal hydraulics (T/H) benchmark. HTTF is an integral effects test facility for HTGR T/H modeling validation. This paper presents RELAP5-3D models of two of those experiments: PG-27, a pressurized conduction cooldown (PCC); and PG-29, a depressurized conduction cooldown (DCC). These models used the RELAP5-3D model of HTTF originally developed by Paul Bayless as a starting point. The sensitivity analysis and uncertainty quantification code, RAVEN was used to perform calibration studies for the steady-state portion of PG-27. Here we developed four PG-27 calibrations based on steady-state conditions. These calibrations all used an effective thermal conductivity equal to 36 % of the measured thermal conductivity, but they differed with respect to the frictional pressure drops and radial conduction models. These models all captured the trends in steady-state temperature distributions and transient temperature behavior well. All four calibrations show room for improvement in predicting the transient temperature rise. The smallest error in temperature rise during the transient was a 21 % underprediction, and the largest was a 48 % underprediction. The errors in transient temperature rise are largely a result of a mismatch in power density between the RELAP5-3D model and the experiment due to the location of active heater rods along the boundary between heat structures in the model. The best of these calibrations was applied to PG-29 to model the DCC. Once again, temperatures during the transient were underpredicted but trends in temperature were captured. The RELAP5-3D model captured trends in the data but could not reproduce measured temperatures exactly. This result is not attributed to deficiencies in the experimental data or to RELAP5–3D itself. Rather, this result likely arises due to the some of the assumptions and decisions made when the RELAP5-3D model was first developed, prior to the execution of HTTF experiments. An agreement in prediction of temperature trends but challenges reproducing HTTF temperatures within measurement uncertainty is consistent with previous analyses of HTTF in the literature. Future RELAP5-3D validation activities centered around HTTF may be able to provide greater insight into the code’s capabilities for HTGR modeling with a more finely nodalized model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory

We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian, which we denote X2C-DSRG-MRPT2. We show that the X2C-DSRG-MRPT2 method can accurately capture spin–orbit coupling (SOC) effects in the electronic structure of strongly correlated systems containing elements across the periodic table. We further demonstrate that the X2C-DSRG-MRPT2 method, through its variational treatment of SOC effects, can yield spin–orbit splittings with mean absolute percentage errors consistently below 7% with respect to experimental values for systems containing up to sixth row elements. With its modest computational scaling (fourth power in system size for the perturbative step) and high accuracy, X2C-DSRG-MRPT2 provides a promising avenue for the routine treatment of relativistic effects in strongly correlated molecular systems.

Hamiltonians↗
DOE OSTI2021

Well-balanced treatment of gravity in astrophysical fluid dynamics simulations at low Mach numbers

We report accurate simulations of flows in stellar interiors are crucial to improving our understanding of stellar structure and evolution. Because the typically slow flows are merely tiny perturbations on top of a close balance between gravity and the pressure gradient, such simulations place heavy demands on numerical hydrodynamics schemes. We demonstrate how discretization errors on grids of reasonable size can lead to spurious flows orders of magnitude faster than the physical flow. Well-balanced numerical schemes can deal with this problem. Three such schemes were applied in the implicit, finite-volume SEVEN-LEAGUE HYDRO code in combination with a low-Mach-number numerical flux function. We compare how the schemes perform in four numerical experiments addressing some of the challenges imposed by typical problems in stellar hydrodynamics. We find that the α-β and deviation well-balancing methods can accurately maintain hydrostatic solutions provided that gravitational potential energy is included in the total energy balance. They accurately conserve minuscule entropy fluctuations advected in an isentropic stratification, which enables the methods to reproduce the expected scaling of convective flow speed with the heating rate. The deviation method also substantially increases accuracy of maintaining stationary orbital motions in a Keplerian disk on long timescales. The Cargo–LeRoux method fares substantially worse in our tests, although its simplicity may still offer some merits in certain situations. Overall, we find the well-balanced treatment of gravity in combination with low Mach number flux functions essential to reproducing correct physical solutions to challenging stellar slow-flow problems on affordable collocated grids.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

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

Multi-Defect Detection in Additively Manufactured Lattice Structures Using 3D Electrical Resistance Tomography

Cellular lattice structures possess high strength-to-weight ratios suitable for advanced lightweight engineering applications. However, their quality and mechanical performance can degrade because of defects introduced during manufacturing or in-service. Their complexity and small length scale features make defects difficult to detect using conventional nondestructive evaluation methods. Here we propose a current injection-based method, electrical resistance tomography (ERT), that can be used to detect damaged struts in conductive cellular lattice structures with their intrinsic electromechanical properties. The reconstructed conductivity distributions from ERT can reveal the severity and location of damaged struts without having to probe each strut. However, the low central sensitivity of ERT may result in image artifacts and inaccurate localization of damaged struts. To address this issue, this study introduces an absolute, high throughput, conductivity reconstruction algorithm for 3D ERT. The algorithm incorporates a strut-based normalized sensitivity map to compensate for lower interior sensitivity and suppresses reconstruction artifacts. Numerical simulations and experiments on fabricated representative cellular lattice structures were performed to verify the ability of ERT to quantitatively identify single and multiple damaged struts. The improved performance of this method compared with classical ERT was observed, based on greatly decreased imaging and reconstructed value errors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

ELT Imaging of MWC 297 from the 23 m LBTI: Complex Disk Structure and a Companion Candidate

Herbig Ae/Be stars represent the early outcomes of star formation and the initial stages of planet formation at intermediate stellar masses. Understanding both of these processes requires detailed characterization of their disk structures and companion frequencies. We present new 3.7 μm imaging of the Herbig Be star MWC 297 from nonredundant masking observations on the phase-controlled, 23 m Large Binocular Telescope Interferometer. The images reveal complex disk structure on the scales of several au, as well as a companion candidate. We discuss physical interpretations for these features and demonstrate that the imaging results are independent of choices such as priors, regularization hyperparameters, and error-bar estimates. With an angular resolution of ∼17 mas, these data provide the first robust Extremely Large Telescope–resolution view of a distant young star.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

CuXASNet: Rapid and accurate prediction of copper L-edge x-ray absorption spectra using machine learning

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu -edge x-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated spectra from FEFF9 at the multiple scattering level of theory, and can predict the and edges for Cu sites to quantitative accuracy. To validate our approach, we compare 14 experimental spectra extracted from the literature with the predictions of CuXASNet. The agreement of CuXASNet with experiments is shown by an average mean absolute error of 0.125 and an average Spearman's correlation coefficient of 0.891, which is comparable to FEFF9's values of 0.131 and 0.898 for the same metrics. As such, CuXASNet can rapidly predict a large number of -edge XAS spectra at the same accuracy as FEFF9 simulations. This can be used as a drop-in replacement for multiple scattering codes for fast screening of candidate atomic structure models of a measured system. This model establishes a general framework for Cu XAS prediction, and can be extended to more computationally expensive levels of theory and to other transition metal edges.

36 MATERIALS SCIENCE↗
DOE OSTI2025

dynamics of organic-mineral interactions at the metal oxide-solution interface as studied via binding energetics (Final report)

This project focused on addressing longstanding fundamental and experimental uncertainties on how dissolved organic substances (DOS) interact with metal oxide surface under environmentally relevant conditions. By leveraging a custom-built real-time, in-tandem flow adsorption microcalorimetry-UV-Vis/fluorescence spectroscopy platform, we characterized the binding energetics, kinetics and mechanistic pathways driving DOS-metal oxide interactions at temporal resolution on the order of 1-5 seconds. We studied a diverse suite of model organic compounds/substances – including monocarboxylates (e.g. acetate and benzoate), di-carboxylates (oxalate and succinate), amino acids, amino-based nanparticles and natural organic matter – interacting at the mineral-water interface of structurally- and/or chemically distinct metal oxides (including SiO2, boehmite, ferrihydrite, and γ-Al2O3). Our results indicated that DOS-metal oxide interactions are governed by multi-step reaction pathways, often switching between distinct, resolvable enthalpy- and entropy-driven non-electrostatic or electrostatic configurations. To quantify these interactions, we developed and implemented an analytical workflow that integrates peak deconvolution and Monte-Carlo based error propagation to determine site-specific thermodynamic and kinetic parameters for individual binding/debinding events. In addition to resolving apparent first-order rate constants of each event, we were able to quantify associated apparent equilibrium constants as well as free energy, enthalpy and entropy contribution to the activation and subsequent progression of the binding/debinding process across compounds, compound class and metal oxide surfaces. The kinetic-thermodynamic data produced in this study captured how the interplay between oxide surface reactivity and DOS molecular structure jointly drives binding-debinding dynamics. Notably, that at pH below PZC of the oxide surface, neutral species were heavily involved in monocarboxylate binding, while anionic species drove dicarboxylate binding. Also, that among amino acids 1) positional isomers show distinctive binding characteristics to each other while enantiomers show no significant differences in binding characteristics, 2) molecules that bind via outer-sphere complexation show a larger entropic shift between binding and debinding with no impact on oxide surface while 3) inner-sphere interactions increased anion exchange capacity of the oxide surface. The new insights and data from this work has great potential for improving predictive modeling of carbon dynamics and specifically organic-mineral interactions in environmental and industrial systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗
DOE OSTI2018

Validation of FAST.Farm Against Large-Eddy Simulations

FAST.Farm is a new midfidelity, multiphysics engineering tool for modeling the power performance and structural loads of wind turbines within a wind farm, including wake and array effects. Previous calibration of the tuneable model parameters of FAST.Farm has shown that its prediction of wake dynamics for a single wind turbine across different atmospheric stability conditions and nacelle-yaw errors matches well with high-fidelity large-eddy simulation at a small fraction of the computational expense. This paper presents a validation of FAST.Farm against large-eddy simulation for a series of cases - independent from those used to support the calibration - considering single-turbine and small wind-farm scenarios, which are both subject to variations in inflow and control. The validation has demonstrated that FAST.Farm reasonably accurately predicts: (1) thrust and power for individual turbines both in isolation and down the row of the small wind farm, (2) wake meandering behavior across different atmospheric conditions, and (3) averaged wake-deficit advection, evolution, and merging effects. As a result, the validation also highlights potential physics that could be improved in FAST.Farm in the future.

17 WIND ENERGY↗
DOE OSTI2021

A composite likelihood approach for inference under photometric redshift uncertainty

ABSTRACT Obtaining accurately calibrated redshift distributions of photometric samples is one of the great challenges in photometric surveys like LSST, Euclid, HSC, KiDS, and DES. We present an inference methodology that combines the redshift information from the galaxy photometry with constraints from two-point functions, utilizing cross-correlations with spatially overlapping spectroscopic samples, and illustrate the approach on CosmoDC2 simulations. Our likelihood framework is designed to integrate directly into a typical large-scale structure and weak lensing analysis based on two-point functions. We discuss efficient and accurate inference techniques that allow us to scale the method to the large samples of galaxies to be expected in LSST. We consider statistical challenges like the parametrization of redshift systematics, discuss and evaluate techniques to regularize the sample redshift distributions, and investigate techniques that can help to detect and calibrate sources of systematic error using posterior predictive checks. We evaluate and forecast photometric redshift performance using data from the CosmoDC2 simulations, within which we mimic a DESI-like spectroscopic calibration sample for cross-correlations. Using a combination of spatial cross-correlations and photometry, we show that we can provide calibration of the mean of the sample redshift distribution to an accuracy of at least 0.002(1 + z), consistent with the LSST-Y1 science requirements for weak lensing and large-scale structure probes.

(cosmology:) large-scale structure of Universe↗
DOE OSTI2021

The Low-Lying Electronic States of NO 2 : Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Nitrogen dioxide, NO 2 , is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N( 4 S u ) and O( 3 P g ) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($\tilde X$, $\tilde A$, $\tilde B$, and $\tilde C$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $\tilde X$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm –1 above the zero-point energy) have a root-mean-squared error of 16.5 cm –1 . In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evidence of a structure in $\bar{K}^{0} \Lambda _{c}^{+}$ consistent with a charged $\Xi _c(2930)^{+}$, and updated measurement of $\bar{B}^{0} \rightarrow \bar{K}^{0} \Lambda _{c}^{+} \bar{\Lambda }_{c}^{-}$ at Belle

We report evidence for the charged charmed-strange baryon Ξ c (2930) + with a signal significance of 3.9 σ with systematic errors included. The charged Ξ c (2930) + is found in its decay to K$0\atop{S}$Λ$+\atop{c}$ in the substructure of $\bar{B}$ 0 →K$0\atop{S}$Λ$+\atop{c}$ $\bar{Λ}$ $\bar{c}$ decays. The measured mass and width are [2942.3±4.4(stat.)±1.5(syst.)] MeV/c 2 and [14.8±8.8(stat.)±2.5(syst.)] MeV, respectively, and the product branching fraction is B($\bar{B^0}$→Ξ c (2930) + $\bar{Λ}$ $\bar{c}$)B(Ξ c (2930) + →$\bar{K}^0$Λ$+\atop{c}$)=[2.37±0.51(stat.)±0.31(syst.)]×10 -4 . We also measure B($\bar{B}^{0} \rightarrow \bar{K}^{0} \Lambda _{c}^{+} \bar{\Lambda }_{c}^{-}$)=[3.99±0.76(stat.)±0.51(syst.)]×10 -4 with greater precision than previous experiments, and present the results of a search for the charmonium-like state Y(4660) and its spin partner,Y η , in the Λ$+\atop{c}$ $\bar{Λ}$ $-\atop{c}$ invariant mass spectrum. No clear signals of the Y(4660) or Y η are observed and the 90% credibility level (C.L.) upper limits on their production rates are determined. These measurements are obtained from a sample of (772±11)×10 6 $B\bar{B}$ pairs collected at the Υ(4S) resonance by the Belle detector at the KEKB asymmetric energy electron-positron collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Evaluating next-generation intensity–duration–frequency curves for design flood estimates in the snow-dominated western United States

Civil infrastructure such as culverts and bridges are commonly designed using precipitation-based intensity-duration-frequency (PREC-IDF) curves, which assume that the occurrence of precipitation is in the form of rainfall and immediately available for the rainfall-runoff process. In snow-dominated regions, where most winter precipitation occurs as snow that melts during spring to early summer, the use of standard PREC-IDF curves may lead to substantial underestimation of design floods and high failure risk of infrastructure. In this context, we developed next-generation IDF (NG-IDF) curves that characterize the actual water reaching the land surface (i.e., rainfall plus snowmelt) to enhance standard infrastructure design in snow-dominated regions. This study evaluates the performance of NG-IDF curves coupled with U.S. Department of Agriculture Technical Release 55 hydrologic model in estimating design floods for 246 snowy locations in different hydroclimate regimes of the western United States. Design flood estimates from a well-validated continuous simulation using a physics-based hydrologic model, the Distributed Hydrology Soil Vegetation Model (DHSVM), were used as the performance benchmark. Compared with the benchmark estimates, the standard PREC-IDF curves led to substantial errors in design flood estimates while the NG-IDF curves significantly reduced these errors. For example, the averaged error in the 50-year design flood estimates over the 246 locations was reduced from 31% with the use of PREC-IDF curves to 12% with the use of NG-IDF curves. Despite the different model structures, the single-event NG-IDF approach versus the continuous simulation DHSVM did not exhibit statistically significant differences in 91% of the 246 locations for the 50-year design flood estimates. We find this indicates a satisfactory performance of NG-IDF curves to estimate design flow under the conditions tested in the snow-dominated western United States. This article also presents technical suggestions and the limitations of infrastructure design using NG-IDF curves for regulatory agencies and practicing engineers.

54 ENVIRONMENTAL SCIENCES↗