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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Inverse design of equilibrium cluster fluids applied to a physically informed model

Inverse design strategies have proven highly useful for the discovery of interaction potentials that prompt self-assembly of a variety of interesting structures. However, often the optimized particle interactions do not have a direct relationship to experimental systems. In this work, we show that Relative Entropy minimization is able to discover physically meaningful parameter sets for a model interaction built from depletion attraction and electrostatic repulsion that yield self-assembly of size-specific clusters. Here, we then explore the sensitivity of the optimized interaction potentials with respect to deviations in the underlying physical quantities, showing that clustering behavior is largely preserved even as the optimized parameters are perturbed.

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

Prediction of DIII-D Pedestal Structure from Externally Controllable Parameters

The sharp increase of pressure at the edge of a high confinement mode (H-mode) plasma, the pedestal, strongly impacts overall plasma performance. Predicting the pedestal is a necessity to control and optimize tokamak operations. An experimental data-driven machine learning (ML) approach is presented that predicts the pedestal heights and widths of electron density (ne) and electron temperature (Te) profiles as well as the separatrix ne from externally controllable parameters such as the plasma shape, heating method and power, and gas puff rate and integrated gas puff. The OMFIT framework was used with DIII-D data to efficiently, robustly, and automatically build a database of pedestal parameters to train machine learning models. Database creation was enabled by the search engine tool for DIII-D data, TokSearch, which parallelizes data fetching, enabling fast searches through basic signals of thousands of DIII-D shots and selection of relevant time intervals. Principal Component Analysis (PCA) separated the database into three clusters that represent classes of plasma shapes that are regularly used in DIII-D. The most important parameters for setting the pedestal structure were plasma current (Ip), toroidal magnetic field (Bφ), neutral beam heating power (PNBI) and shaping quantities. The Deep Jointly Informed Neural Networks (DJINN) algorithm was applied to identify suitable neural network (NN) architectures that appropriately capture the features of the pedestal database. Separate NNs were implemented for each pedestal parameter, and ensembling methods were used to improve the prediction accuracy and allowed estimation of the prediction uncertainty. The pedestal predictions of the test dataset lie within the measurement uncertainties of the pedestal parameters. The NN outperformed simple Linear Regression (LR) analysis, indicating non-linear dependencies in the pedestal structure. The presented achievements illustrate a promising path for future research, using feature extraction to infer experimental trends and thereby improve pedestal models as well as deploying NN for a fast pedestal prediction in DIII-D scenario development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The Compilation and Validation of the Spectroscopic Redshift Catalogs for the DESI-COSMOS and DESI-XMM-LSS Fields

Over several dedicated programs that include targets beyond the main cosmological samples, the Dark Energy Spectroscopic Instrument collected spectra for 304,970 unique objects in two fields centered on the COSMOS and XMM-LSS fields. In this work, we develop spectroscopic redshift robustness criteria for those spectra, validate these criteria using visual inspection, and provide two custom value-added catalogs with our redshift characterizations. With these criteria, we reliably classify 212,935 galaxies below z < 1.6, 9713 quasars, and 35,222 stars. The resulting catalogs achieve a redshift purity exceeding 99.4% across all galaxy samples. As a critical element in characterizing the selection function, we provide the description of 70 different algorithms that were used to select these targets from imaging data. To facilitate joint imaging/spectroscopic analyses, we provide row-matched photometry from the Dark Energy Camera, Hyper-Suprime Cam, and public COSMOS2020 photometric catalogs. Finally, we demonstrate example applications of these large catalogs to photometric redshift estimation, cluster finding, and completeness studies.

Ratajczak, J. [Univ. of Utah, Salt Lake City, UT (↗
DOE OSTI2020

Jet energy drop

We study the jet energy drop, which is the relative difference between the groomed and ungroomed jet energy or transverse momentum. It is one of the fundamental quantities that characterizes the impact of grooming on jets produced in high energy collisions. We consider three different grooming algorithms i) soft drop, ii) iterated soft drop, and iii) trimming. We carry out the resummation of large logarithms of the jet energy drop, the jet radius as well as relevant grooming parameters at next-to-leading logarithmic (NLL') accuracy. In addition, we account for non-global and clustering logarithms, and determine the next-to-leading order corrections. For soft drop we perform a joint resummation of the jet energy drop and the groomed jet radius, which is necessary to achieve the correct all-order structure of the cross section, in particular for the Sudakov-safe case of soft drop with β = 0. We present numerical results for LHC energies and compare to Pythia simulations as well as CMS data. Our factorization framework predicts the onset of nonperturbative effects in the jet energy distribution, in line with what we find in Pythia. The jet energy drop observables stand out because they only probe soft radiation, making them ideal candidates for the tuning of parton shower Monte Carlo event generators and for probing medium effects in heavy-ion collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
DOE OSTI2022

Automatic derivation of many-body theories based on general Fermi vacua

This paper describes Wick&D, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick theorem [D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997) and W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997)]. Wick&D employs a compact representation of operators and a backtracking algorithm to efficiently evaluate Wick contractions. Since Wick&D can handle both fully and partially contracted terms, it can be applied to both projective and Fock-space many-body formalisms. To demonstrate the usefulness of Wick&D, here we use it to evaluate the single-reference coupled cluster equations up to octuple excitations and report an automated derivation and implementation of the second-order driven similarity renormalization group multireference perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Prediction of DIII-D Pedestal Structure From Externally Controllable Parameters

The sharp increase of pressure at the edge of a high confinement mode (H-mode) plasma, the pedestal, strongly impacts overall plasma performance. Predicting the pedestal is a necessity to control and optimize tokamak operations. Here, an experimental data-driven machine learning (ML) approach is presented that predicts the pedestal heights and widths of electron density (n e ) and electron temperature (T e ) profiles as well as the separatrix ne from externally controllable parameters such as the plasma shape, heating method and power, and gas puff rate and integrated gas puff. The OMFIT framework was used with DIII-D data to efficiently, robustly, and automatically build a database of pedestal parameters to train machine learning models. Database creation was enabled by the search engine tool for DIII-D data, TokSearch, which parallelizes data fetching, enabling fast searches through basic signals of thousands of DIII-D shots and selection of relevant time intervals. Principal Component Analysis (PCA) separated the database into three clusters that represent classes of plasma shapes that are regularly used in DIII-D. The most important parameters for setting the pedestal structure were plasma current (I p ), toroidal magnetic field (B Φ ), neutral beam heating power (P NBI ) and shaping quantities. The Deep Jointly Informed Neural Networks (DJINN) algorithm was applied to identify suitable neural network (NN) architectures that appropriately capture the features of the pedestal database. Separate NNs were implemented for each pedestal parameter, and ensembling methods were used to improve the prediction accuracy and allowed estimation of the prediction uncertainty. The pedestal predictions of the test dataset lie within the measurement uncertainties of the pedestal parameters. The NN outperformed simple Linear Regression (LR) analysis, indicating non-linear dependencies in the pedestal structure. The presented achievements illustrate a promising path for future research, using feature extraction to infer experimental trends and thereby improve pedestal models as well as deploying NN for a fast pedestal prediction in DIII-D scenario development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Joint Estimation of Topology and Injection Statistics in Distribution Grids with Missing Nodes

Optimal operation of distribution grid resources relies on accurate estimation of its state and topology. Practical estimation of such quantities is complicated by the limited presence of real-time meters. This article discusses a theoretical framework to jointly estimate the operational topology and statistics of injections in radial distribution grids under limited availability of nodal voltage measurements. In particular, we show that our proposed algorithms are able to provably learn the exact grid topology and injection statistics at all unobserved nodes as long as they are not adjacent. The algorithm design is based on novel ordered trends in voltage magnitude fluctuations at node groups, that are independently of interest for radial physical flow networks. The complexity of the designed algorithms is theoretically analyzed and their performance is validated using both linearized and nonlinear ac power flow samples in test distribution grids.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Unsupervised learning of representative local atomic arrangements in molecular dynamics data

Molecular dynamics (MD) simulations present a data-mining challenge, given that they can generate a considerable amount of data but often rely on limited or biased human interpretation to examine their information content. By not asking the right questions of MD data we may miss critical information hidden within it. Here we combine dimensionality reduction (UMAP) and unsupervised hierarchical clustering (HDBSCAN) to quantitatively characterize prevalent coordination environments of chemical species within MD data. By focusing on local coordination, we significantly reduce the amount of data to be analyzed by extracting all distinct molecular formulas within a given coordination sphere. We then efficiently combine UMAP and HDBSCAN with alignment or shape-matching algorithms to partition these formulas into structural isomer families indicating their relative populations. The method was employed to reveal details of cation coordination in electrolytes based on molecular liquids.

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

Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods

The key goals of this project were as follows: 1) Analysis and benchmarks of electron correlation effects recovered in the fixed-node approximation that is inherent to quantum Monte Carlo (QMC) method as applied to metallic states; 2) development of new algorithms for electron spin-degrees of freedom to be treated as explicit quantum variables; 3) designing electronic structure QMC algorithm for efficient evaluation of spin-orbit effects in systems with heavy atoms; 4) adapting the algorithm to complex wave functions and developing corresponding fixed-phase approximation; 5) design and testing of algorithm for valence-only non-local spin-orbit operators; 6) analysis of fixed-node vs fixed-phase errors and their comparisons. The key accomplishments: i) We carried out a systematic study of Li systems by the fixed-node diffusion Monte Carlo method. This involved Li atom, molecule, cluster and solid calculated by the full range of QMC methods including fixed-node QMC.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Clustering Interval Load with Weather to Create Scenarios of Behind-the-Meter Solar Penetration

Forecasting load at the feeder level has become increasingly challenging with the penetration of behind-the-meter solar, as this self-generation is only visible to the utility as aggregated net-load. This work proposes a methodology for creation of scenarios of solar penetration at the feeder level for use by forecasters to test the robustness of their algorithm to progressively higher penetrations of solar. The algorithm draws on publicly available observations of weather condition (e.g., rainy/cloudy/fair) for use as proxies to sky clearness. These observations are used to mask and weight the interval deviations of similar native usage profiles from which average interval usage is calculated and subsequently added to interval net generation to reconstruct interval total generation. This approach improves the estimate of annual energy generation by 23%; where the net generation signal currently reflects 52% of total annual gener- ation, now 75% is captured. This methodology for creation of forecast testing scenarios is data driven and extensible to service territories which lack information on irradiance measurements and geocoordinates.

solar, load↗
DOE OSTI2020

Bounded motion design in the Earth zonal problem using differential algebra based normal form methods

Establishing long-term relative bounded motion between orbits in perturbed dynamics is a key challenge in astrodynamics to enable cluster flight with minimum propellant expenditure. Herein, we present an approach that allows for the design of long-term relative bounded motion considering a zonal gravitational model. Entire sets of orbits are obtained via high-order Taylor expansions of Poincarè return maps about reference fixed points. The high-order normal form algorithm is used to determine a change in expansion variables of the map into normal form space, in which the phase space behavior is circular and can be easily parameterized by action–angle coordinates. The action–angle representation of the normal form coordinates is then used to parameterize the original Poincarè return map and average it over a full phase space revolution by a path integral along the angle parameterization. As a result, the averaged nodal period and drift in the ascending node are obtained, for which the bounded motion conditions are straightforwardly imposed. Sets of highly accurate bounded orbits are obtained, extending over several thousand kilometers, and valid for decades.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The DESI One-Percent Survey: exploring a generalized SHAM for multiple tracers with the UNIT simulation

We perform SubHalo Abundance Matching (SHAM) studies on UNIT simulations with {σ, V ceil , v smear }-SHAM and {σ, V ceil , $f$ sat }-SHAM. They are designed to reproduce the clustering on 5–30 h -1 Mpc of luminous red galaxies (LRGs), emission-line galaxies (ELGs), and quasi-stellar objects (QSOs) at 0.4 < z < 3.5 from DESI (Dark Energy Spectroscopic Instrument) One Percent Survey. V ceil is the incompleteness of the massive host (sub)haloes and is the key to the generalized SHAM. v smear models the clustering effect of redshift uncertainties, providing measurements consistent with those from repeat observations. A free satellite fraction $f$ sat is necessary to reproduce the clustering of ELGs. We find ELGs present a more complex galaxy–halo mass relation than LRGs reflected in their weak constraints on σ. LRGs, QSOs, and ELGs show increasing V ceil values, corresponding to the massive galaxy incompleteness of LRGs, the quenched star formation of ELGs and the quenched black hole accretion of QSOs. For LRGs, a Gaussian v smear presents a better profile for subsamples at redshift bins than a Lorentzian profile used for other tracers. The impact of the statistical redshift uncertainty on ELG clustering is negligible. The best-fitting satellite fraction for DESI ELGs is around 4 per cent, lower than previous estimations for ELGs. The mean halo mass log 10 ($\langle$M vir $\rangle$) in h -1 M ⊙ for LRGs, ELGs, and QSOs are 13.16 ± 0.01, 11.90 ± 0.06, and 12.66 ± 0.45, respectively. Our generalized SHAM algorithms facilitate the production of multitracer galaxy mocks for cosmological tests.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗
DOE OSTI2023

ARMing the Edge: Designing Edge Computing–Capable Machine Learning Algorithms to Target ARM Doppler Lidar Processing

Abstract There is a need for long-term observations of cloud and precipitation fall speeds in validating and improving rainfall forecasts from climate models. To this end, the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility Southern Great Plains (SGP) site at Lamont, Oklahoma, hosts five ARM Doppler lidars that can measure cloud and aerosol properties. In particular, the ARM Doppler lidars record Doppler spectra that contain information about the fall speeds of cloud and precipitation particles. However, due to bandwidth and storage constraints, the Doppler spectra are not routinely stored. This calls for the automation of cloud and rain detection in ARM Doppler lidar data so that the spectral data in clouds can be selectively saved and further analyzed. During the ARMing the Edge field experiment, a Waggle node capable of performing machine learning applications in situ was deployed at the ARM SGP site for this purpose. In this paper, we develop and test four algorithms for the Waggle node to automatically classify ARM Doppler lidar data. We demonstrate that supervised learning using a ResNet50-based classifier will classify 97.6% of the clear-air images and 94.7% of cloudy images correctly, outperforming traditional peak detection methods. We also show that a convolutional autoencoder paired with k -means clustering identifies 10 clusters in the ARM Doppler lidar data. Three clusters correspond to mostly clear conditions with scattered high clouds, and seven others correspond to cloudy conditions with varying cloud-base heights.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Data Analysis of the 2020 Central Idaho Mainshock-Aftershock Sequence

In an effort to inform the Senior Seismic Hazard Analysis Committee for the Idaho National Laboratory, we provide an improved aftershock catalog related to the March 31, 2020, Mw6.5 Stanley, Idaho earthquake from picks related to a temporary network of two real-time and 15 non-telemetered seismometers within the epicentral area. From the permanent and temporary (XP) real-time network, the USGS cataloged 1,946 aftershocks between April 1, 2020 and October 31, 2020. To improve aftershock location and magnitudes, we manually picked arrival times of P and S waves from off-line stations in the XP temporary network, generated a new crustal velocity model, and independently relocated each event using the HypoDD double-difference earthquake algorithm. We created our new velocity model from existing broadband and active source seismic campaign data that were acquired near the epicentral region prior to the 2020 earthquake. We compare arrival time differences, epicentral locations and depths between aftershocks recorded with the two catalogs. We find the addition of local stations provides tighter aftershock clustering that suggests an improved aftershock locations. To detect lower magnitude events, we employed deep learning. Our method solves common problems associated with detecting many events that have a low signal-to-noise ratio. From the machine learning database, we detected more than 74,000 aftershocks. Based on the number of identified earthquakes and Gutenberg-Richter relationships derived from the USGS catalog, we estimate that we have reduced the completion magnitude for the Stanley earthquake sequence to below M1 using this machine learning approach. We located each aftershock with our new velocity model. Our new velocity model and picks suggests aftershocks occurred mostly at shallower depths than assessed in the USGS catalog. These aftershocks align along two linear trends that suggest the activation of two unnamed primary faults.

58 GEOSCIENCES↗