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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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NASA NTRSDate not supplied

Optimization Algorithms as Quantum Performance Benchmarks

Combinatorial optimization is anticipated to be one of the primary use cases for quantum computation in the coming years. The Quantum Approximate Optimization Algorithm (QAOA) and Quantum Annealing (QA) have the potential to demonstrate significant run-time performance benefits over current state-of-the-art solutions. Using existing methods for characterizing classical optimization algorithms, we analyze solution quality obtained by solving Max-Cut problems using a quantum annealing device and gate-model quantum simulators and devices. This is used to guide the development of an advanced benchmarking framework for quantum computers designed to evaluate the trade-off between run-time execution performance and the solution quality for iterative hybrid quantum-classical applications. The framework generates performance profiles through effective visualizations that show performance progression as a function of time for various problem sizes and illustrates algorithm limitations uncovered by the benchmarking approach. The framework is an enhancement to the existing open-source QED-C Application-Oriented Benchmark suite and can connect to the open-source analysis libraries. The suite can be executed on various quantum simulators and quantum hardware systems.

benchmarking↗
DOE OSTI2018

Advanced Characterization Techniques for Sodium-Ion Battery Studies

Sodium (Na)-ion batteries (NIBs) are considered promising alternative candidates to the well-commercialized lithium-ion batteries, especially for applications in large-scale energy storage systems. The electrochemical performance of NIBs such as the cyclability, rate capability, and voltage profiles are strongly dependent on the structural and morphological evolution, phase transformation, sodium-ion diffusion, and electrode/electrolyte interface reconstruction during charge–discharge cycling. Therefore, in-depth understanding of the structure and kinetics of electrode materials and the electrode/electrolyte interfaces is essential for optimizing current NIB systems and exploring new materials for NIBs. Recently, rapid progress and development in spectroscopic, microscopic, and scattering techniques have provided extensive insight into the nature of structural evolution, morphological changes of electrode materials, and electrode/electrolyte interface in NIBs. Here in this review, a comprehensive overview of both static (ex situ) and real-time (in situ or in operando) techniques for studying the NIBs is provided. Lastly, special focus is placed on how these techniques are applied to the fundamental investigation of NIB systems and what important results are obtained.

25 ENERGY STORAGE↗
DOE OSTI2021

Insights into scale translation of methane transport in nanopores

Accurate prediction of flow behavior in shale matrix is critical for efficient development of shale gas reservoirs. In these systems, the majority of pores are in the nano-size range. As a result, continuum-based approaches may not be appropriate to simulate flow in such systems. Molecular dynamics (MD) simulations are capable of capturing the relevant microscale physics. Their relatively high computational expense, however, restricts MD simulations to rather small systems and domains. This limitation creates a gap between computational need of macroscale systems and capabilities of MD simulations. The lattice Boltzmann method (LBM) is a suitable candidate to bridge this gap. In this work, the multiple-relaxation-time (MRT)-LBM is used to study methane transport in nano-size pores. Adsorption effects near solid boundaries, as well as non-ideal behavior of fluids, are accounted for via incorporating appropriate force terms in LBM. In this work, parameters associated with the force terms in the equation of state are studied in detail, and a workflow is proposed to determine optimal values of these parameters for gas flow in slit pores. Specifically, we establish these parameters such that the range of density values that the model is able to simulate is maximized. We demonstrate this workflow by simulating gas flow where velocity and density profiles from MD simulations are used as reference data. Results from LBM simulations are in good agreement with MD reference data for pores that are 4 nm in width or larger. Moreover, we propose a preconditioning scheme to improve the stability of LBM in dealing with complex geometries. The robustness of this scheme is demonstrated by simulating several roughness geometries. This work motivates the use of LBM in scale translation of the physics of mass transport in more complex permeable media.

03 NATURAL GAS↗
DOE OSTI2023

Development of an accelerator-based neutron source to prototype Mo-99 production, part I: A liquid LBE windowless target

In this article, Molybdenum-99 (Mo-99)’s decay product, technetium-99 (Tc-99 m), is one of the most critical isotopes for medical diagnostics. To provide U.S. domestic supply of Mo-99 without using high-enriched uranium (HEU), a subcritical uranium target assembly (UTA) is irradiated by an accelerator-based neutron source to create Mo-99 through fission. This study discusses the development of the accelerator-based neutron source. The high-energy electrons from the accelerator irradiate a liquid lead-bismuth eutectic (LBE) target to produce neutrons. Part I of this work focuses on numerical and experimental analysis towards the development of a liquid LBE windowless target. Unlike the existing windowless targets in literature, the current design creates a vertical free surface for a beam to irradiate. First, a hydrodynamic analysis of the LBE windowless target is performed. Simplified analytical calculations are assisted by 2D computational fluid dynamics (CFD) simulations to design the target, with the focus on eliminating recirculation zones and avoiding cavitation. With the optimized geometry, the experimental study is performed to investigate the flow hydrodynamics using liquid LBE. The experiments (1) compare pressure drop in the system to correlation predictions; (2) visualize the free surface liquid LBE flow from the beam view; (3) validate the LBE flow profile using temperature sensitive paint from the side view; and (4) validate the liquid LBE film thickness using gamma densitometer measurements. Second, the power handling capability of the designed windowless target is investigated. The divider plate in the current design is susceptible to overheating due to the thin LBE film in front. As LBE erosion and corrosion is likely to occur at an LBE velocity of 2.0 m/s and temperature above 500 °C, a power limit of 10 kW of beam power was established to prevent this corrosion from occurring, which is calculated by a Nusselt number correlation. The divider plate surface temperature at 10 kW agrees well with the 3D CFD simulation results. Part I demonstrates the fundamental physics in liquid LBE windowless target design and associated testing. A companion paper, Part II will demonstrate how to couple this windowless target into the Mo-99 production system, including an accelerator system operating under an ultra-high vacuum and the UTA cooled by water at room temperature.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

4D beam matrix reconstruction in particle accelerators

Transverse beam parameters in particle accelerators are commonly described using the Twiss parameters, which are experimentally accessible yet inherently limited because they neglect correlations between different transverse coordinates. Such correlations frequently arise from uncompensated cathode magnetic fields or misaligned focusing quadrupoles, affecting beam quality and accelerator performance. To address this limitation, we propose and validate a novel diagnostic method for the complete four-dimensional (4D) transverse beam matrix. Our method involves passing the beam through a beamline comprising both conventional and skew quadrupole magnets, followed by downstream measurements of the resulting two-dimensional (2D) beam profiles. These measurements represent distinct 2D projections of the underlying 4D transverse phase–space distribution. By systematically varying quadrupole strengths, multiple independent projections of the beam phase space are obtained. We reconstruct the original 4D beam matrix from these measured projections using an optimization-based least-square fit, providing fast and robust reconstruction regardless of the specific beamline configuration. Through extensive numerical simulations and realistic particle-tracking studies, we demonstrate the diagnostic’s accuracy, robustness, and capability to achieve reconstruction uncertainties smaller than measurement errors, particularly when employing sufficient numbers of quadrupole scans. This method presents a powerful and flexible approach for comprehensive beam characterization and accelerator tuning.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Modelling an electro-optical modulator based on a vertical p – n junction in a silicon-on-insulator structure

We report the results of numerical simulation of a Mach – Zehnder electro-optical modulator using beam splitters based on multimode interference in a silicon-on-insulator structure. The control is provided due to the depletion effect in the vertical p – n junction, which can be fabricated using the self-alignment technology. An optimal modulator design is proposed, which impedance is matched with an external 50-Ω load, for which, with a reverse bias of – 5 V and an active length of 1.7 mm, the optical frequency bandwidth of ∼ 50 GHz can be achieved. A special doping profile of the p – n junction of the modulator is presented, which provides an optical frequency bandwidth of 30 GHz with a reverse bias of –3 V and a modulator length of 2.5 mm. Such modulators can be used in integrated optics, optical communications and radio photonics devices. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Optimal multifrequency weighting for CMB lensing

We report that extragalactic foregrounds in cosmic microwave background (CMB) temperature maps lead to significant biases in CMB lensing reconstruction if not properly accounted for. Combinations of multifrequency data have been used to minimize the overall map variance (internal linear combination, or ILC), or specifically null a given foreground, but these are not tailored to CMB lensing. In this paper, we derive an optimal multifrequency combination to jointly minimize CMB lensing noise and bias. We focus on the standard lensing quadratic estimator, as well as the "shear-only"and source-hardened estimators, whose responses to foregrounds differ. We show that an optimal multifrequency combination is a compromise between the ILC and joint deprojection, which nulls the thermal Sunyaev-Zel'dovich (tSZ) and cosmic infrared background (CIB) contributions. In particular, for a Simons Observatory-like experiment with ℓ max,T =3000, we find that profile hardening alone (with the standard ILC) reduces the bias to the lensing power amplitude by 40%, at a 20% cost in noise, while the bias to the cross-correlation with a LSST-like sample is reduced by nearly an order of magnitude at a 10% noise cost, relative to the standard quadratic estimator. With a small amount of joint deprojection the bias to the profile hardened estimator can be further reduced to less than half the statistical uncertainty on the respective amplitudes, at a 20% and 5% noise cost for the auto- and cross-correlation respectively, relative to the profile hardened estimator with the standard ILC weights. Finally, we explore possible improvements with more aggressive masking and varying ℓ max,T .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effect of pattern transfer process on roughness of block copolymer patterns from directed self-assembly

Block copolymer-directed self-assembly (DSA) remains promising for improving pattern quality and reducing the stochastic variations that challenge high numerical aperture extreme ultraviolet lithography. Equally critical is refining pattern transfer methods for accurately transferring the rectified DSA features to the underlying substrate. We compare two atomic layer deposition (ALD)-based techniques: sequential infiltration synthesis (SIS) and dry liftoff, applied to polystyrene-block-poly(methyl methacrylate) (PS-b-PMMA) DSA patterns. Both methods utilize aluminum oxide hard masks, with one synthesized through infiltration into the PMMA domains and the other through conformal ALD coating. High-resolution scanning electron micrographs were analyzed to measure line edge, width, and placement roughness for both the line (PMMA) and space (PS) features. Although both methods yielded similar overall 3σ rms roughness, they differed significantly in the frequency-dependent power spectral density (PSD) profiles. SIS reduced line placement roughness at length scales associated with the polymer pitch, but increased space width roughness at low frequencies, whereas dry liftoff mimicked the frequency content of the original guiding pattern. This study underscores the importance of PSD evaluation in selecting optimal pattern transfer strategies for specific applications.

Block copolymers↗
DOE OSTI2021

Machine-learning-aided cognitive reconfiguration for flexible-bandwidth HPC and data center networks [Invited]

This paper proposes a machine-learning (ML)-aided cognitive approach for effective bandwidth reconfiguration in optically interconnected datacenter/high-performance computing (HPC) systems. The proposed approach relies on a Hyper-X-like architecture augmented with flexible-bandwidth photonic interconnections at large scales using a hierarchical intra/inter-POD photonic switching layout. We first formulate the problem of the connectivity graph and routing scheme optimization as a mixed-integer linear programming model. A two-phase heuristic algorithm and a joint optimization approach are devised to solve the problem with low time complexity. Then, we propose an ML-based end-to-end performance estimator design to assist the network control plane with intelligent decision making for bandwidth reconfiguration. Numerical simulations using traffic distribution profiles extracted from HPC applications traces as well as random traffic matrices verify the accuracy performance of the ML design estimator ( < <#comment/> 9 % <#comment/> error) and demonstrate up to 5 × <#comment/> throughput gain from the proposed approach compared with the baseline Hyper-X network using fixed all-to-all intra/inter-portable data center interconnects.

Chen, Xiaoliang (ORCID:0000000278056237)↗
DOE OSTI2020

Coastal Community Resiliency Enhancement Using Marine Hydrokinetic (MHK) Resources and Networked Microgrids

Enormous challenges are inherent in the operation of modern distribution grids. In particular, distribution feeders can be severely compromised under extreme conditions such as large-scale weather events (e.g., hurricanes, floods, and other types of natural disasters). To combat this problem, they turn to local energy support from distributed energy resources, such as solar and wind, marine hydrolinetic (MHK), and other types of energy. In this report, we investigate the actual characteristics of MHK resources to enhance coastal community resiliency. Two typical types of MHK resources (i.e., wave and tidal resources) illustrate the coastal resilience enhancement framework. By identifying their operational characteristics, such as target time-scales and potential power generation variations, we detail a holistic coastal community resiliency enhancement framework that integrates both optimization and control efforts. The optimization problem is formulated to significantly minimize the power outage time at the critical infrastructures in coastal communities by implementing multiple autonomous and dynamic microgrids around MHK resources. Therefore, during severe power outages caused by natural disasters (e.g., floods, hurricanes), the coastal community load profiles can be satisfied using local MHK resources in each microgrid with limited or no power support from upstream power grids.

16 TIDAL AND WAVE POWER↗
DOE OSTI2019

Polar Ocean Observations: A Critical Gap in the Observing System and Its Effect on Environmental Predictions From Hours to a Season

There is a growing need for operational oceanographic predictions in both the Arctic and Antarctic polar regions. In the former, this is driven by a declining ice cover accompanied by an increase in maritime traffic and exploitation of marine resources. Oceanographic predictions in the Antarctic are also important, both to support Antarctic operations and also to help elucidate processes governing sea ice and ice shelf stability. However, a significant gap exists in the ocean observing system in polar regions, compared to most areas of the global ocean, hindering the reliability of ocean and sea ice forecasts. This gap can also be seen from the spread in ocean and sea ice reanalyses for polar regions which provide an estimate of their uncertainty. The reduced reliability of polar predictions may affect the quality of various applications including search and rescue, coupling with numerical weather and seasonal predictions, historical reconstructions (reanalysis), aquaculture and environmental management including environmental emergency response. Here, we outline the status of existing near-real time ocean observational efforts in polar regions, discuss gaps, and explore perspectives for the future. Specific recommendations include a renewed call for open access to data, especially real-time data, as a critical capability for improved sea ice and weather forecasting and other environmental prediction needs. Dedicated efforts are also needed to make use of additional observations made as part of the Year of Polar Prediction (YOPP; 2017– 2019) to inform optimal observing system design. To provide a polar extension to the Argo network, it is recommended that a network of ice-borne sea ice and upper-ocean observing buoys be deployed and supported operationally in ice-covered areas together with autonomous profiling floats and gliders (potentially with ice detection capability) in seasonally ice covered seas. Finally, additional efforts to better measure and parameterize surface exchanges in polar regions are much needed to improve coupled environmental prediction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Virtual Diagnostic Suite for Electron Beam Prediction and Control at FACET-II

We discuss the implementation of a suite of virtual diagnostics at the FACET-II facility currently under commissioning at SLAC National Accelerator Laboratory. The diagnostics will be used for the prediction of the longitudinal phase space along the linac, spectral reconstruction of the bunch profile, and non-destructive inference of transverse beam quality (emittance) while using edge radiation at the injector dogleg and bunch compressor locations. These measurements will be folded into adaptive feedbacks and Machine Learning (ML)-based reinforcement learning controls to improve the stability and optimize the performance of the machine for different experimental configurations. In this paper we describe each of these diagnostics with expected measurement results that are based on simulation data and discuss progress towards implementation in regular operations.

Emma, Claudio (ORCID:0000000247191831)↗
DOE OSTI2019

Measurement of CH{sub 3}D on Titan at Submillimeter Wavelengths

We present the first radio/submillimeter detection of monodeuterated methane (CH{sub 3}D) in Titan’s atmosphere, using archival data from of the Atacama Large Millimeter/submillimeter Array (ALMA). The J {sub K} = 2{sub 1}−1{sub 1} and J {sub K} = 2{sub 0}−1{sub 0} transitions at 465.235 and 465.250 GHz (∼0.644 mm) were measured at significance levels of 4.6σ and 5.7σ, respectively. These two lines were modeled using the Non-linear optimal Estimator for MultivariatE spectral analySIS (NEMESIS) radiative transfer code to determine the disk-averaged CH{sub 3}D volume mixing ratio = 6.157 × 10{sup −6} in Titan’s stratosphere (at altitudes >130 km). By comparison with the CH{sub 4} vertical abundance profile measured by Cassini–Huygens mass spectrometry, the resulting value for D/H in CH{sub 4} is (1.033 ± 0.081) × 10{sup −4}. This is consistent with previous ground-based and in situ measurements from the Cassini–Huygens mission, though slightly lower than the average of the previous values. Additional CH{sub 3}D observations at higher spatial resolution will be required to determine a value truly comparable with the Cassini–Huygens CH{sub 4} measurements, by measuring CH{sub 3}D with ALMA close to Titan’s equator. In the post-Cassini era, spatially resolved observations of CH{sub 3}D with ALMA will enable the latitudinal distribution of methane to be determined, making this an important molecule for further studies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

DIAL simulations for satellite water vapor profile measurements within the BEST project

The project BEST has been proposed by several laboratories of the French Space Agency (CNES) as part of the GEWEX program. Its objective is the study of the energy budget of the tropical system, and aims at measuring different components of the water cycle by coupling several observing systems. As part of this, Service d'Aeronomie (SA) proposed to study a Differential Absorption Lidar (DIAL) system to measure tropical water vapor profiles and to determine humidity convergence fields, when coupled with the Doppler wind lidar. We have performed simulation analyses for water vapor measurement from the selected orbit of 400 km. For these simulations, we have adopted an atmospheric model developed at SA. We have optimized, by a Monte Carlo statistical method, the system parameters and evaluated bias and standard deviation of the retrieved water vapor mixing ratio.

Chazette, P.↗
NASA NTRS2014

Background Error Covariance Estimation Using Information from a Single Model Trajectory with Application to Ocean Data Assimilation

An attractive property of ensemble data assimilation methods is that they provide flow dependent background error covariance estimates which can be used to update fields of observed variables as well as fields of unobserved model variables. Two methods to estimate background error covariances are introduced which share the above property with ensemble data assimilation methods but do not involve the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The Space Adaptive Forecast error Estimation (SAFE) algorithm estimates error covariances from the spatial distribution of model variables within a single state vector. The Flow Adaptive error Statistics from a Time series (FAST) method constructs an ensemble sampled from a moving window along a model trajectory.SAFE and FAST are applied to the assimilation of Argo temperature profiles into version 4.1 of the Modular Ocean Model (MOM4.1) coupled to the GEOS-5 atmospheric model and to the CICE sea ice model. The results are validated against unassimilated Argo salinity data. They show that SAFE and FAST are competitive with the ensemble optimal interpolation (EnOI) used by the Global Modeling and Assimilation Office (GMAO) to produce its ocean analysis. Because of their reduced cost, SAFE and FAST hold promise for high-resolution data assimilation applications.

Error Covariance↗
NASA NTRS2014

Background Error Covariance Estimation using Information from a Single Model Trajectory with Application to Ocean Data Assimilation into the GEOS-5 Coupled Model

An attractive property of ensemble data assimilation methods is that they provide flow dependent background error covariance estimates which can be used to update fields of observed variables as well as fields of unobserved model variables. Two methods to estimate background error covariances are introduced which share the above property with ensemble data assimilation methods but do not involve the integration of multiple model trajectories. Instead, all the necessary covariance information is obtained from a single model integration. The Space Adaptive Forecast error Estimation (SAFE) algorithm estimates error covariances from the spatial distribution of model variables within a single state vector. The Flow Adaptive error Statistics from a Time series (FAST) method constructs an ensemble sampled from a moving window along a model trajectory. SAFE and FAST are applied to the assimilation of Argo temperature profiles into version 4.1 of the Modular Ocean Model (MOM4.1) coupled to the GEOS-5 atmospheric model and to the CICE sea ice model. The results are validated against unassimilated Argo salinity data. They show that SAFE and FAST are competitive with the ensemble optimal interpolation (EnOI) used by the Global Modeling and Assimilation Office (GMAO) to produce its ocean analysis. Because of their reduced cost, SAFE and FAST hold promise for high-resolution data assimilation applications.

Data Assimilation↗
NASA NTRS2019

Measurement of CH3D on Titan at Submillimeter Wavelengths

We present the first radio/submillimeter detection of monodeuterated methane (CH3D) in Titan's atmosphere, using archival data from of the Atacama Large Millimeter/submillimeter Array (ALMA). The J (sub K) equals 2 (sub 1) minus 1 (sub 1) and J (sub K) equals 2 (sub 0) minus 1 (sub 0) transitions at 465.235 and 465.250 gigahertz (approximately 0.644 millimeters) were measured at significance levels of 4.6 sigma and 5.7 sigma, respectively. These two lines were modeled using the Non-linear optimal Estimator for MultivariatE spectral analySIS (NEMESIS) radiative transfer code to determine the disk-averaged CH3D volume mixing ratio equals 6.157 times 10 (sup minus 6) in Titan's stratosphere (at altitudes greater than 130 kilometers). By comparison with the CH4 vertical abundance profile measured by Cassini-Huygens mass spectrometry, the resulting value for D/H in CH4 is (1.033 plus or minus 0.081) times 10 (sup minus 4). This is consistent with previous ground-based and in situ measurements from the Cassini-Huygens mission, though slightly lower than the average of the previous values. Additional CH3D observations at higher spatial resolution will be required to determine a value truly comparable with the Cassini-Huygens CH4 measurements, by measuring CH3D with ALMA close to Titan's equator. In the post-Cassini era, spatially resolved observations of CH3D with ALMA will enable the latitudinal distribution of methane to be determined, making this an important molecule for further studies.

Thelen, Alexander E.↗
NASA NTRSDate not supplied

Single Field-of-View Sounding Atmospheric Products

The Single Field-of-view Sounder Atmospheric Products (SiFSAP) answer the need for a novel high spatial resolution atmospheric data product for major hyper-spectral infrared (IR) sounder missions. SiFSAP include a complete set of atmospheric vertical profiles, cloud, and surface properties, which are physically retrieved from top-of-atmosphere (TOA) spectral radiances under all-sky conditions via a rigorously defined radiative transfer relationship. By using a state-of-art fast radiative transfer model and a carefully designed optimal estimation based physical retrieval scheme, the SiFSAP algorithm ensures both an ultra-fast data processing speed needed for operational weather applications and the radiometric consistency desired by long-term climate studies. SiFSAP supplement existing operational products by providing data at the native resolution of the sounder instruments, the direct and accurate retrieval of cloud scattering properties, and the establishment of ‘radiance closure.’

Wan Wu↗