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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Automated and highly parallelized Bayesian optimization scheme for direct drive fusion experiments on OMEGA

Finding the optimal implosion design on existing experimental facilities for inertial confinement fusion requires an exhaustive search of the vast design parameter space. This is infeasible both with experiments and with simulations. Consequently, a large fraction of the experimentally realizable design space remains unexplored, and new design schemes are challenging to optimize in a reasonable time frame. On the OMEGA laser facility, predictive machine learning models have been developed to accurately forecast the result of an experiment using only inexpensive simulations and the large dataset of prior experimental data. However, the full design space remains vast enough to be unassailable with simple optimization techniques. Here we develop an automated and optimally parallel Bayesian optimization algorithm that can entirely optimize the target and pulse shape of a direct-drive ICF implosion under a given design paradigm. We use this algorithm to find a markedly improved design for the performance implosions on OMEGA that is predicted to hydroequivalently scale to ignition at 2.15 MJ.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

An Adaptive Geometry-Free Thermo-Mechanical Model for Directed Energy Deposition Process Modeling

This presentation describes a novel, geometry-free thermo-mechanical model with adaptive subdomain con- struction to accurately predict the thermal conditions, distortions, and residual stresses throughout the directed energy deposition (DED) process. A novel finite element workflow is designed to con- duct the numerical analysis, based on the multi-app and data transfer capabilities in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE). Unlike with traditional methods, the part geometry in this model is not predefined. Instead, it is a combined effect of the processing parameters and material properties. At each time step, the model utilizes a subdomain construction paradigm to model the material deposition. A specialized mesh adaptivity scheme is incorporated to provide an accurate prediction while reducing the overall computational cost. The results generated by the proposed model show general agreement with the experimental measurements for the single track scan with varying processing parameters and demonstrate reasonable predictions for higher material buildups.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science [Slides]

Machine intelligence has the potential to revolutionize materials science, enabling autonomous synthesis, self-driving characterization, and accelerated modeling. However, despite the promise, successful implementation of these methods in day-to-day research remains a challenge. This talk will delve into the reasons behind this, exploring how truly intelligent experiments are hindered by opaque experiment control, a lack of domain-specific models, and human-centric design. Through a focus on the characterization of next-generation microelectronics and energy storage materials, I will share insights from both successful and failed attempts to implement machine intelligence. We will then explore the next steps necessary to unlock the full potential of machine intelligence in materials science, creating a future where intelligent systems work seamlessly alongside researchers to drive innovation and discovery.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Knowledge Graph of RB-Tnseq Data from Fitness Browser (KP-DP1)

Motivation: Predicting microbial gene fitness across environmental conditions remains a central challenge for predictive phenomics and autonomous experimentation. Fitness assays generate large volumes of genotype–phenotype measurements difficult to integrate with experimental metadata and biological function in a form that supports mechanistic reasoning. Knowledge graphs offer a semantic framework for unifying modalities and enabling context-aware inference. Results: We build GIMME (Graph Inference for Microbial Metabolism Exploration), a semantically grounded knowledge graph that unifies gene fitness measurements spanning 10 Pseudomonas species with experimental metadata and biological context. Media are decomposed into chemical components and experiments carry structured links to natural-language descriptions. The resulting graph supports two inference modes: (1) symbolic graph traversal to surface candidate gene–environment and gene–chemical associations, and (2) learned inference using heterogeneous graph neural networks that propagate information across neighborhoods. We formulate link regression over (gene, media, experiment) triplets, combining learned gene embeddings with pretrained LLM sourced text embeddings of node descriptions to predict gene fitness. We then augment a baseline MLP with an auxiliary message-passing encoder (GraphSAGE/GAT) that propagates information over gene–protein–function and media–chemical subgraphs, and fuse the two pathways with a gated residual connection. This approach produces strong agreement with held-out fitness measurements (GraphSAGE Pearson r 0.74) while also highlighting inference challenges in extreme-fitness regimes. We aggregate GAT edge-attention weights by relation type and layer to estimate which biological and environmental relations most influence fitness predictions. Conclusion: This work explores using knowledge graphs as “context graphs” for microbial phenotype prediction. They provide a rich substrate which enables explainable retrieval of supporting evidence, and provides a natural bridge to autonomous workflows that prioritize the next experiment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Tritium Fires: Simulation and Safety Assessment

This is the Sandia report from a joint NSRD project between Sandia National Labs and Savannah River National Labs. The project involved development of simulation tools and data intended to be useful for tritium operations safety assessment. Tritium is a synthetic isotope of hydrogen that has a limited lifetime, and it is found at many tritium facilities in the form of elemental gas (T 2 ). The most serious risk of reasonable probability in an accident scenario is when the tritium is released and reacts with oxygen to form a water molecule, which is subsequently absorbed into the human body. This tritium oxide is more readily absorbed by the body and therefore represents a limiting factor for safety analysis. The abnormal condition of a fire may result in conversion of the safer T 2 inventory to the more hazardous oxidized form. It is this risk that tends to govern the safety protocols. Tritium fire datasets do not exist, so prescriptive safety guidance is largely conservative and reliant on means other than testing to formulate guidelines. This can have a consequence in terms of expensive and/or unnecessary mitigation design, handling protocols, and operational activities. This issue can be addressed through added studies on the behavior of tritium under representative conditions. Due to the hazards associated with the tests, this is being approached mainly from a modeling and simulation standpoint and surrogate testing. This study largely establishes the capability to generate simulation predictions with sufficiently credible characteristics to be accepted for safety guidelines as a surrogate for actual data through a variety of testing and modeling activities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models

We revisit models to describe phonon-dislocation interactions and resulting dislocation-limited thermal conductivity (k), particularly as applied to describe the temperature-dependent k behavior of LiF with significant dislocation densities. Coupling semiempirical models of phonon scattering from dislocation strain fields provided by Klemens and Carruthers with density functional theory description of the phonons and input parameters, we find that both models significantly overpredict the measured k of LiF, as found previously. However, more direct application of the quantum perturbation theory description, from which the models were derived, gives significantly stronger phonon-dislocation scattering and strongly underpredicts the measured k data. We revisit the derivation of phonon-dislocation-strain field scattering and provide numerical details regarding its implementation. This work demonstrates that quantum perturbative calculations, now accessible to modern computational architectures, may provide a reasonable description of dislocation-limited k in materials as governed by phonon-strain field interactions provided that questions regarding the relevant strain field range can be resolved.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of Inlet Throttling on Thermohydraulic Instability in a Large Scale Waterbased RCCS: A System-Level Analysis with RELAP5-3D

This paper presents results from system -level modeling of a water -based reactor cavity cooling system using RELAP5-3D. The computational model is benchmarked with experimental data from a half -scale RCCS test facility at Argonne National Laboratory. The model prediction is first compared with a two-phase oscillatory baseline experimental case where mixed accuracy is obtained. The model shows reasonable prediction of mass flow rate, pressure, and temperature but significant overprediction of void fraction. The model prediction is then compared with a fault case where the inlet of the risers is gradually reduced using a throttling valve. As the valve is closed, the model is able to predict some major flow phenomena observed in the experiment such as the dampening of oscillations, the reintroduction of oscillations, as well as boiling, flashing, and geysering in the risers. However, the timeline of these events are not well captured by the model. The model is also used to investigate the evolution of flow regime in the chimney. This work highlights that the semiempirical constitutive relations used in RELAP-3D could have a strong influence on the accuracy of the model in two-phase oscillatory flows.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Advancing the Frontiers of Deep Learning for Low-Dose 3D Cone-Beam CT Reconstruction

X-ray computed tomography (CT) is an important noninvasive medical imaging modality for studying the structural details of internal organs. Image reconstruction in CT is an inverse problem of recovering an object's internal structure from the absorption profile of X-ray beams (sinogram) measured using a detector. The classical variational approach for CT reconstruction minimizes an energy functional using an appropriate iterative algorithm. Motivated by the success of deep learning (DL), researchers have begun to leverage training data and enhanced computing capabilities in recent years to produce high-fidelity reconstructed images. Nonetheless, much of the academic research in DL algorithms for CT has focused primarily on the two-dimensional setting (with simplified forward operators and noise model) for proofs-of-concept, and a comprehensive benchmarking of various classical and data-driven CT reconstruction approaches has not beenundertaken. The key objective of our CT reconstruction grand challenge was to promote methodological advancements for both classical and DL-based approaches for clinical CT with a reasonably accurately simulated 3D CT forward operator and noise model. We have utilized the publicly available LIDC-IDRI dataset and simulated sinograms and FDK images corresponding to two dose levels (clinical- and low-dose, constituting two tracks of the challenge) starting from the normal-dose images as the ground truth. In this paper, we summarize the motivation, context, and results of our challenge, and highlight the future research directions in DL for clinical CT.

X-ray tomography↗
DOE OSTI2025

A Novel Framework for Performance Evaluation and Design Optimization of PCM Embedded Heat Exchangers for the Built Environment

This research sheds light on the performance evaluation and design optimization of PCM-HXs for the built environment, addressing several barriers to practical issues to PCM-HX commercialization such as modeling aspects (i.e., modeling expertise and computational / time investment, etc.), manufacturing aspects (i.e., at-scale manufacturing, cost assessments, etc.) and experimental performance assessment (i.e., reliable experimental data, assessment of multiple PCM-working fluid combinations, etc.). We present a novel, comprehensive, and experimentally-validated design optimization framework for PCM-HXs capable of simulating any PCM-HX geometry with reasonable accuracy and significant computational time savings when compared to traditional CFD-based design practices. The framework was validated for a wide range of PCM-HX configurations, including a design optimization for a domestic hot water heater application where TES partially replaces electrical heating input. The resulting PCM-HXs were found to deliver 34-68% of the total daily hot water supply with only 5-10% package volume increase from the water heater, thus within U.S. DOE targets for TES systems. To identify the most promising HXs for PCM applications, first-order geometry and cost analyses were conducted based on off-the-shelf HX products. As part of this work, 9 PCM-HX prototypes were manufactured using additive and conventional manufacturing methods. Detailed economy-of-scale assessments were conducted for the most promising PCM-HXs and were found to have a good outlook for the next 5-10 years. The PCM-HX design optimization framework was validated through comprehensive in-house experimental testing using newly-developed PCM-to-fluid test facilities. In total,10 total in-house component-level experiments were conducted using these prototypes, including 9 with water and 1 with refrigerant (R410A) as the working fluid. It was found that the framework can successfully predict experimental thermal-hydraulic performance within ±10-20% the first time without manual design changes, eliminating the need for time-consuming and expensive prototyping efforts as part of the design process. As part of this work, a publicly-available PCM web tool was released which includes a PCM property database (531 PCMs) and PCM-HX modeling tool to assist the design community on common PCM-HX use-cases, e.g., single/multiple flow path(s) fluid-to-PCM and air-to-fluid-to-PCM configurations (https://ceeeweb.umd.edu/pcmapp/). This work will accelerate the design and time to market for next generation PCM-HXs.

25 ENERGY STORAGE↗
DOE OSTI2021

Towards Reconstruction of Complex Flow Fields Using Unit Flows

Many complex turbulent flows in nature and engineering can be qualitatively regarded as being constituted of multiple simpler unit flows. The objective of this work is to characterize the coherent structures in such complex flows as a combination of constituent unitary flow structures for the purpose of reduced-order representation. While turbulence is clearly a non-linear phenomenon, we aim to establish the degree to which the optimally weighted superposition of unitary flow structures can represent the complex flow structures. The rationale for investigating such superposition stems from the fact that the large-scale coherent structures are generated by underlying flow instabilities that may be reasonably described using linear analysis. Clearly, the degree of validity of superposition will depend on the flow under consideration. In this work, we take the first step toward establishing a procedure for investigating superposition. Experimental data of single and triple tandem jets in crossflow are used to demonstrate the procedure. A composite triple tandem jet flow field is generated from optimal superposition of single jet data and compared against ‘true’ triple jet data. Direct comparisons between the true and composite fields are made for spatial, temporal, and kinetic energy content. The large-scale features (obtained from proper orthogonal decomposition or POD) of true and composite tandem jet wakes exhibit nearly 70% agreement in terms of modal eigenvector correlation. Corresponding eigenvalues reveal that the kinetic energy of the flow is also emulated with only a slight overprediction. Temporal frequency features are also examined in an effort to completely characterize POD modes. The proposed method serves as a foundation for more rigorous and robust dimensional reduction in complex flows based on unit flow modes.

Kristo, Paul J.↗
DOE OSTI2026

Occurrence of seeding multi-layer clouds in the Arctic from ground-based observations

Studies of Arctic clouds often focus on low-level single-layer clouds (SLCs). Here, we use combined observations of soundings and cloud radar during the MOSAiC, ACSE, and AO2018 research cruises as well as from long-term observations at Ny-Ålesund, Svalbard and Utqiagvik, Alaska to investigate the occurrence of SLCs and multi-layer clouds (MLCs) in the Arctic and to assess the rate of ice-crystal seeding in cold MLCs. MOSAiC observations show cloudy conditions in between 70 % and 90 % of sounding-radar cases. SLCs show occurrence rates of 30 % to 40 % with the highest value of 45 % during October. Cold MLCs are most abundant from November to June (40 % to 55 % of cases). Seeding occurs in about half to two thirds of the identified cold MLCs during MOSAiC for which the sub-saturated layer extends between 100 and 1000 m. The seeding rate increases by as much as 20 percentage points as the assumed size of the falling ice crystals is increased from 100 to 400 µm. The observations reveal a stable rate of cloud-free conditions of around 20 % over the covered latitude range. Cloud occurrence during MOSAiC and at Ny-Ålesund in July, when the geographical distance between observations was minimal, shows reasonable agreement. Comparisons of MOSAiC and other research cruises to the central Arctic also indicate consistent occurrence rates of different cloud types despite the likely effect of year-to-year variability. The comparison of data from ship campaigns and land sites suggests that the latter are not necessarily a good indicator of cloud occurrence in the high Arctic.

Achtert, Peggy [Leipzig Univ. (Germany); Meteorolo↗
DOE OSTI2020

Guidance for Federal Agencies on EPAct 2005 Section 701: Alternative Fuel Use Requirements for Dual-Fueled Vehicles

Section 701 of the Energy Policy Act of 2005 (EPAct 2005) requires Federal agencies to use alternative fuel in dual-fueled vehicles when it is reasonably available and not unreasonably more expensive than gasoline (42 U.S.C. Section 6374(a)(3)(E)). Since 2007, Federal agencies have requested waivers for vehicles from the Section 701 requirements as part of a June data call for the subsequent fiscal year (FY). The U.S. Department of Energy (DOE) Federal Energy Management Program (FEMP) has reviewed those waiver requests and granted or denied them prior to the subsequent FY. At the end of each FY, DOE FEMP has reviewed each Federal agency's covered alternative fuel use and compared it to total fuel use in non-waivered vehicles to determine compliance. This guidance provides two different processes through which DOE will begin evaluating waiver requests for FY 2021 (beginning with the FY 2020 data call): Automated reporting in the Federal Fleet Sustainability Dashboard (FleetDASH), and waiver requests in FAST.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Prediction of neutron production and energy spectrum by the inverse kinematic reaction between an incident 7 Li 3+ beam and a proton target in PHITS

A neutron source using the inverse kinematic reaction between lithium and proton, p( 7 Li, n) 7 Be, achieves forward-directed neutrons, potentially enhancing neutron yield in the forward direction. Despite the advantage, no evaluated-cross-section data for this reaction can be used in Monte Carlo simulation codes, such as PHITS. To solve this problem, this study aims to evaluate the applicability of the user-defined cross-section data, Frag data, for p ( 7 Li, n) 7 Be in PHITS. The simulations reproduced collisions between 7 Li 3+ ions and polypropylene targets. The Frag data was edited based on the JENDL-5 by utilizing the two-body collision kinematics. The neutron yield and angular distribution were investigated in the simulation. As a result, the forward neutron convergence with a reasonable neutron yield and energy spectrum was observed. The expected neutron yield in the forward 1-steradian area is 2.46 × 10 10 n/s when lithium-ion energy and current are 16.45 MeV and 0.1 mA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Peculiarities of adaptive phase correction of optical wave distortions under conditions of ‘strong’ intensity fluctuations

The reason for the loss of efficiency of adaptive phase correction in the propagation of optical waves in a turbulent atmosphere under conditions of ‘strong’ intensity fluctuations is experimentally explained for the first time. Based on the data from experiments conducted on both horizontal and vertical atmospheric paths, we have found that intensity fluctuations begin to significantly affect phase measurements when the coherence radius of the optical wave becomes less than the radius of the first Fresnel zone. Under these conditions, the main meter of adaptive optics systems, i. e. the Hartmann sensor, no longer provides correct measurements of the phase distribution in the presence of deep amplitude modulation. Based on the study of the behaviour of the mode components of the phase fluctuations reconstructed from the results of measurements in various operating regimes, we have found that, first of all, the amplitudes of the lowest modes of phase fluctuation expansion (tilts, defocusing, and astigmatism) are distorted, which, as the analysis shows, is very different from the regime of weak fluctuations. (atmospheric optics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Evaluation of Portable Programming Models to Accelerate LArTPC Detector Simulations

The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential for analysis algorithm development and physics model interpretations. Accurate LArTPC detector response simulations are computationally demanding, and can become a bottleneck in the analysis workflow. Compute devices such as General-Purpose Graphics Processing Units (GPGPUs) have the potential to substantially accelerate simulations compared to traditional CPU-only processing. The software development for these compute accelerators often carries the cost of specialized code refactorization and porting to match the target hardware architecture. With the rapid evolution and increased diversity of the computer architecture landscape, it is highly desirable to have a portable solution that also maintains reasonable performance. We report our ongoing effort in evaluating Kokkos as a basis for this portable programming model using LArTPC simulations in the context of the Wire-Cell Toolkit, a C++ library for LArTPC simulations, data analysis, reconstruction and visualization.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Mid Infra-Red Laser Sensor for Continuous Sulfur Trioxide Monitoring to Improve Coal-Fired Power Plant Performance during Flexible Operations

During the course of this project, we performed exhaustive research and development of SO3/H2SO4 sensing technology for coal-fired power plant applications (Figure 1). The development culminated in a successful field campaign of a prototype continuous real-time H2SO4 monitor at a coal-fired power plant (TRL 6) accomplishing the primary goal of the project. The developed sensors utilize tunable laser absorption spectroscopy (TLAS) operating in the mid-infrared (Mid-IR) wavelength region, which is the so-called “molecular fingerprint” region. Systems operating in the Mid-IR have orders of magnitude more sensitivity than systems operating at shorter wavelengths, such as near-infrared (NIR). However, NIR systems are more widespread due to more mature supporting technology (e.g., fiber optics, optical components, etc.). In this project, we not only produced a specific Mid-IR sensor, we also advanced Mid-IR sensor technology in general through the development and demonstration of such supporting technology. In this project, we also developed proprietary broad tuning lasers enabling the ability to effectively measure SO3, H2SO4, H2O, and SO2. Different molecular species have unique spectral signatures that can be probed with lasers operating at different wavelengths. Standard TLAS uses relatively narrow wavelength tuning distributed feedback (DFB) lasers, which can typically only target a single species with narrow features, and are not appropriate for species with broad features, such as SO3 or H2SO4. In contrast, by developing unique, broad-tuning laser technology, we were able to measure these species, as well as SO2 and H2O simultaneously. Furthermore, to enable real-time analysis at a power plant, we modified a commercially available heated gas cell to operate in the Mid-IR wavelength range and fiber coupled the lasers to enable remote delivery of the beams. To generate reference data (library spectra), our collaborators at the University of California Irvine (UCI) developed a catalytic SO3 generation facility. It is worth mentioning that representative H2SO4 and SO3 Mid-IR spectra are not a part of any publicly available database and the data generated under this project is a valuable resource in and of itself. In addition, based on the UCI study we determined that detection of SO3 is complicated by the very strong SO2 absorption. For that reason, we concentrated on H2SO4 detection. Since SO3 and H2SO4 exist in a flue gas in a state of equilibrium, which depends on temperature and humidity, by measuring water concentration and controlling the temperature of the gas cell, we developed an approach to determine SO3 concentration from the H2SO4 measurement. During the development phase of the project, we performed three testing campaigns at our collaborator’s FERCo flue gas facility with conditions representative of the coal-fired power plant (~ 40ppm SO3, 1700ppm to 2800 ppm SO2, 10% water) with the exception of particulate matter. After three test campaigns at FERCo we performed field testing at Harrison Power Station. The final system was mounted on a duct and measured H2SO4, SO2 and water. The tests were highly successful with a demonstrated real-time H2SO4 precision of 1 ppm with a 1 second update. Our collaborators at EPRI conducted an industry survey and determined that there is a very high interest for the SO3/H2SO4 monitoring in the power generation industry as well as in heavy industries in general. Furthermore, work performed by OptoKnowledge beyond the scope of this project under a synergistic DOE SBIR determined another approach to SO3 detection. We applied for Phase II on this SBIR for development a of versatile SO3/H2SO4 sensor but were not selected. We are currently looking for another opportunity to leverage all the technological advancements produced by this project including but not limited to the flue gas facility at UCI, the hardware and software developed, and relationships with FERCo, EPRI CEMTEK, and Harrison Station.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Evaluation of Portable Programming Models to Accelerate LArTPC Detector Simulations

The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential for analysis algorithm development and physics model interpretations. Accurate LArTPC detector response simulations are computationally demanding, and can become a bottleneck in the analysis workflow. Compute devices such as General-Purpose Graphics Processing Units (GPGPUs) have the potential to substantially accelerate simulations compared to traditional CPU-only processing. The software development that requires often carries the cost of specialized code refactorization and porting to match the target hardware architecture. With the rapid evolution and increased diversity of the computer architecture landscape, it is highly desirable to have a portable solution that also maintains reasonable performance. We report our ongoing effort in evaluating Kokkos as a basis for this portable programming model using LArTPC simulations in the context of the Wire-Cell Toolkit, a C++ library for LArTPC simulations, data analysis, reconstruction and visualization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗