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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ancilla-entangling Floquet kicks for accelerating quantum algorithms

Quantum simulation with adiabatic annealing can provide insight into difficult problems that are impossible to study with classical computers. However, it deteriorates when the systems scale up due to the shrinkage of the excitation gap and thus places an annealing rate bottleneck for high success probability. Here, in this study, we accelerate quantum simulation using digital multiqubit gates that entangle primary system qubits with ancillary qubits. The practical benefits originate from tuning the ancillary gauge degrees of freedom to enhance the quantum algorithm's original functionality in the system registry. For simple but nontrivial short-ranged, infinite long-ranged transverse-field Ising models, and the hydrogen molecule model after qubit encoding, we show improvement in the time to solution by one hundred percent but with higher accuracy through exact state-vector numerical simulation in a digital-analog setting. The findings are further supported by time-averaged Hamiltonian theory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Site Suitability and Air Pollution Impacts of Composting Infrastructure for California’s Organic Waste Diversion Law

The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic strong coupling, their capabilities are limited, especially in cases where the molecule also features strong electronic correlation. To bridge this gap, we have developed a novel method for cavity QED calculations utilizing the Density Matrix Renormalization Group (DMRG) algorithm in conjunction with the Pauli–Fierz Hamiltonian. Our approach is applied to investigate the effect of the cavity on the S0–S1 transition of n-oligoacenes, with n ranging from 2 to 5, encompassing 22 fully correlated π orbitals in the largest pentacene molecule. Our findings indicate that the influence of the cavity intensifies with larger acenes. Additionally, we demonstrate that, unlike the full determinantal representation, DMRG efficiently optimizes and eliminates excess photonic degrees of freedom, resulting in an asymptotically constant computational cost as the photonic basis increases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Survey of Gravitationally lensed objects in HSC Imaging (SuGOHI). VIII. New galaxy-scale lenses from the HSC SSP

Abstract We conduct a search for galaxy-scale strong gravitational lens systems in Data Release 4 of the Hyper Suprime-Cam Subaru Strategic Program (HSC SSP), consisting of data taken up to the S21A semester. We select 103191 luminous red galaxies from the Baryon Oscillation Spectroscopic Survey (BOSS) sample that have deep multiband imaging from the HSC SSP and use the YattaLens algorithm to identify lens candidates with blue arc-like features automatically. The candidates are visually inspected and graded based on their likelihood of being a lens. We find eight definite lenses, 28 probable lenses, and 138 possible lenses. The new lens candidates generally have lens redshifts in the range 0.3 ≲ zL ≲ 0.9, a key intermediate redshift range to study the evolution of galaxy structure. Follow-up spectroscopy will confirm these new lenses and measure source redshifts to enable detailed lens modeling.

Astronomy & Astrophysics↗
DOE OSTI2021

Stress-dominated growth of two-dimensional materials on nonplanar substrates

Curved features are ubiquitous on solid surfaces, but the effect of surface curvatures on growth of two-dimensional (2D) materials has not yet been established. Using a newly developed method based on the Metropolis algorithm and taking graphene as a prototype, we find that a curved feature on substrates can result in a variety of topological defects in 2D materials. As the feature's size increases by just nanometers, the defects can vary from adatoms, dislocation pairs, and grain boundary scars to long-range grain boundaries, in contrast to previously reported defect-free modes of rigid colloidal crystals growing on spheres. We identify an important role of curvature-induced lattice stress in lowering the growth rate over the curved features and driving a plastic instability in the materials. When the feature's size increases to several nanometers, the stress effect is compromised by an enhanced effect of geodesic curvature, yielding long-range grain boundaries as a result of increased local growth rate on the feature with respect to that on flat regions. Here we further provide a ‘phase diagram’ of defects that helps to guide a rational choice of geometrical parameters of features towards the growth of high-quality 2D materials as well as controllable creation of topological defects.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Component-to-Optimization Workflow Demonstration

This report aims to demonstrate workflow-generating algorithms for optimizing dispatch across a broad range of Integrated Energy System applications using the Framework for Optimization of Resources and Economics (FORCE) tool suite. The optimization is performed at two different time scales. In the coarse time scale, the optimization focuses on a class of energy sources and consumers and aims to find the optimal combinations and flows of energy based on real-time price data information. In the fine time scale, the optimization focuses on a specific thermal energy delivery system and aims to find the optimal setpoints of components in order to meet the energy demands from coarse-time-scale optimizations. In this demonstration, the coarse-scale optimization is implemented using the newly developed Dispatch Optimization Variable Engine (DOVE), while the fine-scale optimization used Optimization of Real-Time Capacity Allocation (ORCA).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Association between optically identified galaxy clusters and the underlying dark matter halos

Clusters of galaxies trace massive dark matter halos in the Universe, but they can include multiple halos projected along lines of sight. Here, we study the halos contributing to clusters using the Cardinal simulation, which mimics the Dark Energy Survey data. We use the red-sequence-based cluster finding algorithm redMaPPer as a case study. For each cluster, we identify the halos hosting its member galaxies, and we define the main halo as the one contributing the most to the cluster's richness ($λ$, the estimated number of member galaxies). At $z=0.3$, for clusters with $λ> 60$, the main halo typically contributes to $92\%$ of the richness, and this fraction drops to $67\%$ for $λ\approx 20$. Defining "clean" clusters as those with $\geq50\%$ of the richness contributed by the main halo, we find that $100\%$ of the $λ> 60$ clusters are clean, while $73\%$ of the $λ\approx 20$ clusters are clean. Three halos can usually account for more than $80\%$ of the richness of a cluster. The main halos associated with redMaPPer clusters have a completeness ranging from $98\%$ at virial mass $10^{14.6}~h^{-1}M_{\odot}$ to $64\%$ at $10^{14}~h^{-1}M_{\odot}$. In addition, we compare the inferred cluster centers with true halo centers, finding that $30\%$ of the clusters are miscentered with a mean offset $40\%$ of the cluster radii, in agreement with recent X-ray studies. These systematics worsen as redshift increases, but we expect that upcoming surveys extending to longer wavelengths will improve the cluster finding at high redshifts. Our results affirm the robustness of the redMaPPer algorithm and provide a framework for benchmarking other cluster-finding strategies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Low-mass Active Galaxies in the SAMI Galaxy Survey with Spatially Resolved Spectroscopy

The smallest supermassive black holes (BHs), which provide constraints on BH seeds, reside in low-mass galaxies. Here, we present a systematic analysis of 990 low-mass galaxies in the SAMI Galaxy Survey to identify emission from accreting BHs using integral field spectroscopy (IFS). Employing a novel automated scoring algorithm based on spatially resolved narrow emission-line diagnostics, we find signatures of active galactic nuclei (AGNs) in 41 galaxies, as well as an additional 46 (less secure) candidates. The galaxies have stellar masses between 10 9.4 ≲ M ⋆ /M ⊙ ≲ 10 10 (down to 10 8.5 , including less secure candidates), redshifts z ≲ 0.06, and morphologies ranging from early-type ellipticals to late-type spirals. Our AGN fraction of 4% (9% if we include the less secure candidates) is significantly higher than those reported by studies using single-fiber spectroscopy (≲1%–2%). Indeed, our additional analysis of single-fiber spectra of the objects in our sample demonstrates that many of our AGN candidates detected via IFS are missed. This work highlights the advantages of IFS, especially the ability to capture extended or decentralized emission from accreting BHs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Towards Precision Photometric Type ia Supernova Cosmology With Machine Learning

The revolutionary discovery of dark energy and accelerating cosmic expansion was made with just 42 type Ia supernovae (SNe Ia) in 1999. Since then, large synoptic surveys, e.g., Dark Energy Survey (DES), have observed thousands more SNe Ia and the upcoming Rubin Legacy Survey of Space and Time (LSST) and Roman Space Telescope promise to deliver millions in the next decade. This unprecedented data volume can produce the required precision to unambiguously test concordance cosmology which could represent a monumental shift in our understanding of dark energy and its role in cosmic history. However, extracting a pure SN Ia sample with accurate redshifts for such a large dataset will be a challenge. Specifically, spectroscopic classification will not be possible for the vast majority of discovered objects, and only ~25% will have spectroscopic redshifts. This thesis presents a series of observational and methodological studies designed to address the questions associated with this new era of photometric SN Ia cosmology. First, we present a machine learning method for photometric classification of SNe, Supernova Classification with a COnvolutional Neural Network (SCONE). Photometric classification enables SNe with no spectroscopic information to be confidently categorized, and is a critical component of current and future analysis pipelines. SCONE achieves >99% accuracy distinguishing simulated SNe Ia from non-Ia SNe, and has been integrated into DES, LSST, and Roman analysis pipelines. We also demonstrate the efficacy of SCONE on early-time photometric classification, which will be vital for optimal allocation of spectroscopic resources. We show that SCONE can distinguish between 6 SN types with 75% accuracy on the night of initial discovery, comparable to results in the literature for full-phase SNe. Next, we study current methods for estimating SN Ia redshifts and propose a machine learning alternative that uses SN photometry alone to extract redshift information. Most SNe Ia inherit redshift information from their host galaxy, but the process of matching SNe to the correct host galaxy can be challenging. We systematically analyze the impact of incorrect redshifts from host galaxy mismatch on 5 years of DES SN data, and conclude that improved host matching or redshift estimation methods can reduce our systematic errors by ~10%. In response to this finding, we present a SN photometry-only method for estimating redshifts independent of host galaxy information, Photo-zSNthesis. We show that Photo-zSNthesis redshift estimates are accurate to within 2% across the full redshift range of LSST, a first in the literature. Finally, we focus on the robustness of machine learning (ML) algorithms for real-world and scientific applications. ML models generalize poorly beyond their training set and often experience severe performance degradation when deployed on new data. We demonstrate a general method for improving robustness that achieves new state-of-the-art results on astronomical object classification, wildlife identification, and tumor detection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Comparison of multiobjective optimization methods for the $\mathrm{LCLS-II}$ photoinjector

Particle accelerators are among some of the largest science experiments in the world and can consist of thousands of components with a wide variety of input ranges. These systems can easily become unwieldy optimization problems during design and operations studies. Starting in the early 2000s, searching for better beam dynamics configurations became synonymous with heuristic optimization methods in the accelerator physics community. Genetic algorithms and particle swarm optimization are currently the most widely used. These algorithms can take thousands of simulation evaluations to find optimal solutions for one machine prototype. For large facilities such as the Linac Coherent Light Source (LCLS) and others, this equates to a limited exploration of many possible design configurations. In this paper, the LCLS-II photoinjector is optimized with three optimization algorithms. All optimizations were started from both a uniform random and Latin hypercube sample. In all cases, the optimizations started from Latin hypercube samples outperformed optimizations started from uniform samples. All three algorithms were able to optimize the photoinjector, with the model-based methods approximating the Pareto front in fewer simulation evaluations. This work, in combination with previous optimization observations, indicates objective penalties have a strong impact on the efficiency of such methods. In general, we recommend heuristic methods for initial optimizations and model-based methods when information about the objective space is available.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Fast Bayesian optimization of Needle-in-a-Haystack problems using zooming memory-based initialization (ZoMBI)

Abstract Needle-in-a-Haystack problems exist across a wide range of applications including rare disease prediction, ecological resource management, fraud detection, and material property optimization. A Needle-in-a-Haystack problem arises when there is an extreme imbalance of optimum conditions relative to the size of the dataset. However, current state-of-the-art optimization algorithms are not designed with the capabilities to find solutions to these challenging multidimensional Needle-in-a-Haystack problems, resulting in slow convergence or pigeonholing into a local minimum. In this paper, we present a Zooming Memory-Based Initialization algorithm, entitled ZoMBI, that builds on conventional Bayesian optimization principles to quickly and efficiently optimize Needle-in-a-Haystack problems in both less time and fewer experiments. The ZoMBI algorithm demonstrates compute time speed-ups of 400× compared to traditional Bayesian optimization as well as efficiently discovering optima in under 100 experiments that are up to 3× more highly optimized than those discovered by similar methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

pnnl/QASMBench

A low-level OpenQASM benchmark suite for NISQ evaluation and simulation. Please see our paper for details. n this repository you will find a low-level and light-weighted benchmark suite based on IBM OpenQASM language (see spec). It collects commonly seen quantum algorithms and routines from various domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, etc. QASMBench trades-off between generality and usability, covering the number of qubits ranging from 2 to 60K, and the circuit depth from 4 to 12M

Li, Ang↗
DOE OSTI2024

Wasatch Fault Structure from Machine Learning Arrival Times and High-Precision Earthquake Locations

Abstract On 18 March 2020, a magnitude 5.7 earthquake hit the Salt Lake valley in the state of Utah, United States. Using a dense geophone deployment and machine learning (ML), an additional several thousand events were detected and located. Currently, both the mainshock and the majority of the aftershocks are suspected to have occurred on or near a deeper portion of the Salt Lake segment of the Wasatch fault—part of a large range-bounding fault system thought to be capable of generating an Mw 7.2 earthquake. However, a small subset of aftershocks may have occurred on a portion of the more steeply, eastward dipping, and poorly understood West Valley fault. Unfortunately, the catalog locations and lack of focal mechanisms for this subset of aftershocks provide only a crude constraint on the true fault structure. To better illuminate fault structure, we relocate the ML-generated catalog with a range of magnitudes from −2 to 4.6, using: (1) NonLinLoc, a nonlinear location algorithm, (2) source-specific station terms, and (3) waveform coherence. We further compute first-motion focal mechanisms for 68 events. Results of the relocation suggest a simpler, minimally listric Wasatch fault geometry, contrary to what has been previously proposed. We also find that analysis of the focal mechanisms and waveform similarity indicates minimal event similarity throughout the Magna sequence, suggesting a highly complex and heterogeneous rupture zone, as opposed to rupture on a single plane. These findings suggest an increased seismic hazard due to the overall shallowness of the earthquake sequence and highly varied rupture mechanisms.

Geochemistry & Geophysics↗
DOE OSTI2021

Topological network analysis of patient similarity for precision management of acute blood pressure in spinal cord injury

Background: Predicting neurological recovery after spinal cord injury (SCI) is challenging. Using topological data analysis, we have previously shown that mean arterial pressure (MAP) during SCI surgery predicts long-term functional recovery in rodent models, motivating the present multicenter study in patients. Methods: Intra-operative monitoring records and neurological outcome data were extracted (n = 118 patients). We built a similarity network of patients from a low-dimensional space embedded using a non-linear algorithm, Isomap, and ensured topological extraction using persistent homology metrics. Confirmatory analysis was conducted through regression methods. Results: Network analysis suggested that time outside of an optimum MAP range (hypotension or hypertension) during surgery was associated with lower likelihood of neurological recovery at hospital discharge. Logistic and LASSO (least absolute shrinkage and selection operator) regression confirmed these findings, revealing an optimal MAP range of 76–[104-117] mmHg associated with neurological recovery. Conclusions: We show that deviation from this optimal MAP range during SCI surgery predicts lower probability of neurological recovery and suggest new targets for therapeutic intervention. Funding: NIH/NINDS: R01NS088475 (ARF); R01NS122888 (ARF); UH3NS106899 (ARF); Department of Veterans Affairs: 1I01RX002245 (ARF), I01RX002787 (ARF); Wings for Life Foundation (ATE, ARF); Craig H. Neilsen Foundation (ARF); and DOD: SC150198 (MSB); SC190233 (MSB); DOE: DE-AC02-05CH11231 (DM).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A Randomization-Based, Zero-Trust Cyberattack Detection Method for Hierarchical Systems

This paper demonstrates a novel randomization-based approach for verifying power system control signals with application to detecting cyberattacks. We consider fully connected hierarchical systems containing multiple local agents and a global "trust" agent. The global agent uses a time-varying randomized assignment scheme to identify corrupt network links based on principles of zero trust and majority rule. To evaluate the performance of this detection approach, we implement our algorithm in MATLAB and run it against nearly 43 million unique attack scenarios spanning a range of system sizes. For each scenario, the algorithm determines whether the identified corruptions satisfy a set of validity constraints reflecting network topology and uses that result to say whether the recovered state value for one or more local agents is malicious. We compare the algorithm's determination to the true state of the system to assess performance and find that classification accuracy converges to 100% as system size increases, suggesting that the validity constraints become more difficult to satisfy for larger systems. We further explore the scenarios that evade detection to understand practical implications for employing this detection approach.

cybersecurity↗
DOE OSTI2020

Designing a drone delivery network with automated battery swapping machines

Drones are projected to alter last-mile delivery, but their short travel range is a concern. In this study, we propose a drone delivery network design using automated battery swapping machines (ABSMs) to extend ranges. The design minimizes the long-term delivery costs, including ABSM investment, drone ownership, and cost of the delivery time, and locates ABSMs to serve a set of customers. We build a mixed-integer nonlinear program that captures the nonlinear waiting time of drones at ABSMs. To solve the problem, we create an exact solution algorithm that finds the globally optimal solution using a derivative-supported cutting-plane method. To validate the applicability of our program, we conduct a case study on the Chicago Metropolitan area using cost data from leading ABSM manufacturer and geographical data from the planning and operations language for agent-based regional integrated simulation (more commonly known as POLARIS). A sensitivity analysis identifies that ABSM service times and costs are the key parameters impacting the long-term adoption of drone delivery.

25 ENERGY STORAGE↗
DOE OSTI2022

The eROSITA Final Equatorial-Depth Survey (eFEDS)

Aims. The eROSITA Final Equatorial-Depth Survey (eFEDS), executed during the performance verification phase of the Spectrum-Roentgen-Gamma (SRG)/eROSITA telescope, was completed in November 2019. One of the science goals of this survey is to demonstrate the ability of eROSITA to detect samples of clusters and groups at the final depth of the eROSITA all-sky survey. Methods. Because of the sizeable (≈26" HEW FOV average) point-spread function of eROSITA, high-redshift clusters of galaxies or compact nearby groups hosting bright active galactic nuclei (AGN) can be misclassified as point sources by the source detection algorithms. A total of 346 galaxy clusters and groups in the redshift range of 0.1 < z < 1.3 were identified based on their red sequenc in the eFEDS point source catalog. Results. We examine the multiwavelength properties of these clusters and groups to understand the potential biases in our selection process and the completeness of the extent-selected sample. We find that the majority of the clusters and groups in the point source sample are indeed underluminous and compact compared to the extent-selected sample. Their faint X-ray emission, well below the flux limit of the extent-selected eFEDS clusters, and their compact X-ray emission are likely to be the main reason for this misclassification. In the sample, we confirm that 10% of the sources host AGN in their brightest cluster galaxies (BCGs) through optical spectroscopy and visual inspection. By studying their X-ray, optical, infrared, and radio properties, we establish a method for identifying clusters and groups that host AGN in their BCGs. We successfully test this method on the current point source catalog through the Sloan Digital Sky Survey optical spectroscopy and find eight low-mass clusters and groups with active radio-loud AGN that are particularly bright in the infrared. They include eFEDS J091437.8+024558, eFEDS J083520.1+012516, and eFEDS J092227.1+043339 at redshifts 0.3-0.4. Conclusions. This study helps us to characterize and understand our selection process and assess the completeness of the eROSITA extent-selected samples. The method we developed will be used to identify high-redshift clusters, AGN-dominated groups, and low-mass clusters that are misclassified in the future eROSITA all-sky survey point source catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗