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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗
DOE OSTI2023

Bicrystallography-informed Frenkel–Kontorova model for interlayer dislocations in strained 2D heterostructures

In recent years, van der Waals (vdW) heterostructures and homostructures, which consist of stacks of two-dimensional (2D) materials, have risen to prominence due to their association with exotic quantum phenomena originating from correlated electronic states harbored by them. Atomistic scale relaxation effects play an extremely important role in the electronic scale quantum physics of these systems, providing means of manipulation of these materials and allowing them to be tailored for emergent technologies. We investigate such structural relaxation effects in this work using atomistic and mesoscale models, within the context of twisted bilayer graphene — a well-known heterostructure system that features moiré patterns arising from the lattices of the two graphene layers. For small twist angles, atomic relaxation effects in this system are associated with the natural emergence of interface dislocations or strain solitons, which result from the cyclic nature of the generalized stacking fault energy (GSFE), that measures the interface energy based on the relative movement of the two layers. Here, in this work, we first demonstrate using atomistic simulations that atomic reconstruction in bilayer graphene under a large twist also results from interface dislocations, although the Burgers vectors of such dislocations are considerably smaller than those observed in small-twist systems. To reveal the translational invariance of the heterointerface responsible for the formation of such dislocations, we derive the translational symmetry of the GSFE of a 2D heterostructure using the notions of coincident site lattices (CSLs) and displacement shift complete lattices (DSCLs). The workhorse for this exercise is a recently developed Smith normal form bicrystallography framework. Next, we construct a bicrystallography-informed and frame-invariant Frenkel–Kontorova model, which can predict the formation of strain solitons in arbitrary 2D heterostructures, and apply it to study a heterostrained, large-twist bilayer graphene system. Our mesoscale model is found to produce results consistent with atomistic simulations. We anticipate that the model will be invaluable in predicting structural relaxation and for providing insights into various heterostructure systems, especially in cases where the fundamental unit cell is large and therefore, atomistic simulations are computationally expensive.

2D heterostructures↗
DOE OSTI2023

Characterization of LAPPD timing at CERN PS testbeam

Large Area Picosecond PhotoDetectors (LAPPDs) are photosensors based on microchannel plate technology with about 400 cm 2 sensitive area. The external readout plane of a capacitively coupled LAPPD can be segmented into pads providing a spatial resolution down to 1 mm scale. The LAPPD signals have about 0.5 ns rise time followed by a slightly longer fall time and their amplitude reaches a few dozens of mV per single photoelectron. In this article, we report on the measurement of the time resolution of an LAPPD prototype in a test beam exercise at CERN PS. Most of the previous measurements of LAPPD time resolution had been performed with laser sources. In this article we report time resolution measurements obtained through the detection of Cherenkov radiation emitted by high energy hadrons. Our approach has been demonstrated capable of measuring time resolutions as fine as 25-30 ps. The available prototype had performance limitations, which prevented us from applying the optimal high voltage setting. Finally, the measured time resolution for single photoelectrons is about 80 ps r.m.s.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Validation of numerical models for seismic fluid-structure-interaction analysis of nuclear, safety-related equipment

Seismic design, qualification, and risk assessment of nuclear safety-related vessels filled with liquid will have to consider the interaction between the vessel (tank), the contained liquid, and submerged components, if any. Seismic fluid-structure-interaction (FSI) analysis of nuclear vessels will rely on numerical models, which are required to be verified and validated. This study validates previously-verified numerical models using test data generated from earthquake-simulator experiments involving a cylindrical tank. Two solvers in LS-DYNA for FSI simulations are used for the numerical analysis: Arbitrary-Lagrangian-Eulerian (ALE) and Incompressible Computational Fluid Dynamics (ICFD). Numerical and test results are compared for responses critical to seismic design of advanced reactor vessels: hydrodynamic pressures on the tank wall, reactions at the support, and wave heights of the contained liquid. Analysis is performed for one-, two-, and three-directional seismic inputs with a range of intensity, and rocking motions. The accuracy of the numerical results and different methods for outputting wave heights are discussed. Recommendations for validation of seismic FSI numerical models of advanced reactors are provided. As a result, the validation exercise presented in this study is broadly applicable to cylindrical tanks, regardless of industry sector.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2023

Validation study of sodium pool fire modeling efforts in $\mathrm{MELCOR}$ and $\mathrm{SPHINCS}$ codes

Discharge of sodium coolant into containment from a sodium-cooled fast reactor vessel can occur in the event of a pipe leak or break. In this situation, some of the liquid sodium droplets discharged from the coolant system will react with oxygen in the air before reaching the containment. This phase of the event is normally termed the sodium spray fire phase. Unreacted sodium droplets pool on the containment floor where continued reaction with containment atmospheric oxygen occurs. This phase of the event is normally termed the sodium pool fire phase. Both phases of these sodium-oxygen reactions (or fires) are important to model because of the heat addition and aerosol generation that occur. Any fission products trapped in the sodium coolant may also be released during this progression of events, which if released from containment could pose a health risk to workers and the public. The paper describes progress of an international collaborative research in the area of the sodium fire modeling in the sodium-cooled fast reactors between the United States and Japan under the framework of the Civil Nuclear Energy Research and Development Working Group. In this collaboration between Sandia National Laboratories and Japan Atomic Energy Agency, the validation basis for and modeling capabilities of sodium spray and pool fires in MELCOR of Sandia National Laboratories and SPHINCS of Japan Atomic Energy Agency are being enhanced. Here this study documents MELCOR and SPHINCS sodium pool fire model validation exercises against the JAEA’s sodium pool fire experiments, F7-1 and F7-2. The proposed enhancement of the sodium pool fire models in MELCOR through addition of thermal hydraulic and sodium spreading models that enable a better representation of experimental results is also described.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

International fuel performance study of fresh fuel experiments for PCMI effects during RIA experiments

This paper presents the results of High-burnup Experiments for Reactivity-initiated Accident (HERA) Modeling & Simulation (M&S) exercise. The HERA project under the Nuclear Energy Agency (NEA) Second Framework for Irradiation Experiments (FIDES-II) program is focused on studying Light Water Reactor (LWR) fuel behavior during Reactivity-Initiated Accident (RIA) conditions. The Part I M&S cases are based on a series of tests in the Transient Reactor Test (TREAT) facility in the United States and the Nuclear Safety Research Reactor (NSRR) in Japan. The purpose of this work is to evaluate the test design to accomplish its goals in establishing clearer understanding of the effects of power pulse width during RIA conditions. Further, the blind predictions using various computational tools have been performed and compared amongst to interpret the behaviors of high burnup fuels during RIA. While many international participants evaluate the thermal–mechanical behavior of fuel rod under different conditions, a considerable scatter of outputs comes out for the cases due to the disparity between codes in predicting mechanical behaviors. In general, however, the results of thermal–mechanical analysis elaborate that nominal design conditions the shorter pulse width tests in NSRR should cause cladding failures while the TREAT tests appear to have more split prediction of failure or not. Furthermore, the sensitivity analysis varying key testing parameters reveals the considerable effect of power pulse width and total energy deposition on prediction of fuel rod failure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for heat pipes

Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in heat pipes, including capillary, phase change, turbulence, and compressibility effects, there are high uncertainties in the predictability of their operational regimes and performance. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. Additional analyses and discussion are provided for phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics. The discussions included the recognizing challenges and proposing future research directions for both modeling and simulation and experimental efforts. Additionally, the report addresses phenomena with medium importance and low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geyser boiling, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. In conclusion, this comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2024

A Review of the Lawrence Livermore Nuclear Accident Dosimeter 1980s-present

A Nuclear Accident Dosimetry program is a federal requirement for all facilities that have the potential to have a criticality accident. Personnel Nuclear Accident Dosimeter (PNAD) theory and analytical procedures are driven by various scientific needs and interacting regulations. A brief history of the status of USA Department of Energy (DOE) nuclear accident dosimetry regulations, recommendations, and performance testing criteria are given. Then, the history of the Lawrence Livermore National Laboratory (LLNL) PNAD is explored, including changes in the physical dosimeter and adjustments of the analysis method through the last four decades. Finally, the performance of LLNL’s PNAD at criticality accident intercomparison training exercises since 2009 is explored. In general, reported neutron doses have been within or close to DOE-STD-1098 performance criteria while reported gamma doses have been outside of DOE-STD-1098 performance criteria. Reported total absorbed doses have varied in meeting ANSI/HPS N13.3 and ANSI/HPS N13.3 (R2019) performance criteria. Dosimetry staff retirement and turnover have left historical knowledge gaps, yet provided opportunities within the NAD program at LLNL. This review paper serves as an overview of the history and status of the NAD program. Brief technical, procedural and programmatic recommendations to improve LLNL’s NAD program are given. Technical recommendations include investigating orientation factors through modeling or empirical experimentation, investigating gamma dosimetry methods for high-dose scenarios, and exploring other dosimetric methods for simpler, quicker NAD analysis. Procedural recommendations include better documentation of conversion factor (activity-to-fluence and fluence-to-dose) derivations and spectrum uses, and updated analysis spreadsheets or simple Graphic User Interfaces for dose calculations. In conclusion, programmatic recommendations include formalized training for NAD analysts, and having multiple SMEs trained on the NAD program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

PUFFIn – A user friendly fast interface for calculating and visualizing the dose distribution in materials

This article describes a new graphical user interface that uses the PENELOPE Monte Carlo code to calculate dose distributions in materials. It is named PUFFIn, for the Penelope User-Friendly Fast Interface and was developed as an educational and scoping analysis tool for non-experts in radiation modeling. PUFFIn enables the user to visualize and compare the dose distributions in objects (e.g., sterilized healthcare products) irradiated with cobalt-60 gamma-rays, electron beam (E-beam) or X-rays. From such comparisons, the user can determine the most efficient product and/or packaging designs for any given radiation field – whether for conceptual or existing products and packaging. PUFFIn is distributed in a complete, self-contained package of software, including the PENELOPE radiation transport code, a standard graphics package, and a set of simple exercises. The package is available to any user at no cost and requires a minimal amount of training compared to other similar software. PUFFIn's capabilities are described, as well as validation measurements performed at Texas A&M University E-beam facility and the Aerial E-beam Facility in France.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Benchmarking of Solar Irradiance Nowcast Performance Derived from All-Sky Imagers

Fluctuations of the incoming solar irradiance impact the power generation from photovoltaic and concentrating solar thermal power plants. Accurate solar nowcasting becomes necessary to detect these sudden changes of generated power and to provide the desired information for optimal exploitation of solar systems. In the framework of the International Energy Agency's Photovoltaic Power Systems Program Task 16, a benchmarking exercise has been conducted relying on a bouquet of solar nowcasting methodologies by all-sky imagers (ASI). In this paper, four ASI systems nowcast the Global Horizontal Irradiance (GHI) with a time forecast ranging from 1 to 20 min during 28 days with variable cloud conditions spanning from September to November 2019 in southern Spain. All ASIs demonstrated their ability to accurately nowcast GHI, with RMSE ranging from 6.9% to 18.1%. Under cloudy conditions, all ASIs' nowcasts outperform the persistence models. Under clear skies, three ASIs are better than persistence. Discrepancies in the observed nowcasting performance become larger at increasing forecast horizons. The findings of this study highlight the feasibility of ASIs to reliably nowcast GHI at different sky conditions, time intervals and horizons. Such nowcasts can be used either to estimate solar power at distant times or detect sudden GHI fluctuations.

all-sky imagers↗
DOE OSTI2021

Rapid and automated separation of uranium ore concentrates for trace element analysis by inductively coupled plasma – optical emission spectroscopy/triple quadrupole mass spectrometry

The present study documents an automated approach to performing elemental analysis on a large group uranium ore concentrate (UOC) samples. In this work, 17 UOC samples, 2 quality control samples, and 26 process blanks were purified sequentially through a single 500 μL Uranium and TEtra Valent Actinides (UTEVA®) column. For each sample, the trace elemental impurities were separated from its dissolved uranium matrix on the UTEVA column and collected for analysis by inductively coupled plasma – optical emission spectroscopy / triple quadrupole mass spectrometry (ICP-OES/TQMS). The UTEVA column was subsequently regenerated prior to separation of the following sample. The column was efficiently regenerated, for each UOC, even after processing ~50 mg of uranium, cumulatively. The validity of the method was established by determining the trace impurities of two quality control uranium reference samples (CRM 124–1 and CUP-2). The current trace element measurements from the 17 UOC samples were compared to previously reported values from an interlaboratory comparison exercise, when available. The methodology employed here produces trace elemental analysis with excellent correlation to the previously reported data for many of the elements / samples, particularly when viewed through the context of existing geochemical comparisons tools (e.g. chondrite normalized variation plots).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hand me the franchise agreement: municipalities add another policy tool to their clean energy toolbox

A growing list of the more than 20,000 municipalities in the United States are considering pathways to achieve renewable energy goals. One emerging trend is for municipalities to incorporate energy objectives into their franchise agreements with an electric service provider. Franchise agreements are contracts between municipalities and utilities that grant the utility authority to serve customers in the municipality. In some cases, municipalities have negotiated renewable energy objectives into these agreements. It is still unclear how many municipalities have exercised this authority and to what effect. From a national dataset of 3500 franchise agreements, we selected five cities that adopted renewable energy or energy efficiency objectives into or alongside their franchise agreements for deeper analysis: Chicago, Illinois; Denver, Colorado; Sarasota, Florida; Minneapolis, Minnesota; and Salt Lake City, Utah. We generated seven key takeaways for other cities considering this pathway to achieve their energy objectives. In summary, municipalities can leverage franchise negotiations to pursue both modest and ambitious clean energy goals (i.e. 100% renewable electricity). This study provides municipalities with critical insight on how they can use this potentially formidable tool to achieve their own energy objectives.

14 SOLAR ENERGY↗
DOE OSTI2023

A survey of techniques for optimizing transformer inference

Recent years have seen a phenomenal rise in the performance and applications of transformer neural networks. The family of transformer networks, including Bidirectional Encoder Representations from Transformer (BERT), Generative Pretrained Transformer (GPT) and Vision Transformer (ViT), have shown their effectiveness across Natural Language Processing (NLP) and Computer Vision (CV) domains. Transformer-based networks such as ChatGPT have impacted the lives of common men. However, the quest for high predictive performance has led to an exponential increase in transformers' memory and compute footprint. Researchers have proposed techniques to optimize transformer inference at all levels of abstraction. Further, this paper presents a comprehensive survey of techniques for optimizing the inference phase of transformer networks. We survey techniques such as knowledge distillation, pruning, quantization, neural architecture search and lightweight network design at the algorithmic level. We further review hardware-level optimization techniques and the design of novel hardware accelerators for transformers. We summarize the quantitative results on the number of parameters/FLOPs and the accuracy of several models/techniques to showcase the tradeoff exercised by them. We also outline future directions in this rapidly evolving field of research. We believe that this survey will educate both novice and seasoned researchers and also spark a plethora of research efforts in this field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Integrating equity in transportation scenario planning: A systematic review

To address the growing uncertainties in the future transportation industry, planners and engineers have identified and implemented scenario planning, a multi-step and strategic approach, in long-range transportation planning. A comprehensive examination of how equity is envisioned, planned, and analyzed during this process remains absent, despite several key guidelines of scenario planning exercises. This paper conducts a systematic literature review focusing on how equity has been considered and evaluated in scenario planning. The resources include academic papers, agency reports, and materials from the recent scenario planning conference, the 2nd Conference on Scenario Planning in Transportation hosted by the Transportation Research Board. This paper examines equity in scenario planning in three important ways: 1) the ways equity has been integrated across steps; 2) how equity analysis has evolved; and 3) when it is necessary to consider equity. This work adds value to the existing body of knowledge by presenting the policy implications based on the review of the current scenario planning research and practices. Early policy recommendations include the need for more vertical equity evaluations, the construction of robustness and justice indicators, and the adoption of a flexible mindset of planning for rather than being fixated on a single scenario.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Advancing conventional High-Resolution Electron Microscopy

Due to the exceptional performance of most modern commercial transmission electron microscopes, the achievement of phase-contrast imaging resolution in the sub-2Å range is today a routine exercise, provided the samples are compliant. Nonetheless, there remains room for improvement, and the purpose of this manuscript is to highlight procedures that might be employed by the practicing microscopist for advancing conventional high resolution electron microscopy.

440800* -- Miscellaneous Instrumentation-- (1990-)↗
DOE OSTI2022

Trace Impurities Identified as Forensic Signatures in CMX-5 Fuel Pellets Using X-ray Spectroscopic Techniques

We report that small-particle analysis is a highly promising emerging forensic tool for analysis of interdicted special nuclear materials. Integration of microstructural, morphological, compositional, and molecular impurity signatures could provide significant advancements in forensic capabilities. We have applied rapid, high-sensitivity, hard X-ray synchrotron chemical imaging to analyze impurity signatures in two differently fabricated fuel pellets from the 5th Collaborative Materials Exercise (CMX5) of the IAEA Nuclear Forensics International Working Group. The spatial distributions, chemical compositions, and morphological and molecular characteristics of impurities were evaluated using X-ray absorption near-edge structure (XANES) and X-ray fluorescence chemical imaging to discover principal impurities, their granularity, particle sizes, modes of occurrence (distinct grains vs incorporation in the UO 2 lattice), and sources and mechanisms of incorporation. Differences in UO 2+x stoichiometry were detected at the microscale in nominally identical UO 2 ceramics (CMX5-A and CMX5-B), implying the presence of multiple UO 2 host phases with characteristic microstructures and feedstock compositions. Al, Fe, Ni, W, and Zr impurities and integrated impurity signature analysis identified distinctly different pellet synthesis and processing methods. For example, two different Al, W, and Zr populations in the CMX5-B sample indicated a more complex processing history than the CMX5-A sample. K-edge XANES measurements reveal both metallic and oxide forms of Fe and Ni but with different proportions between each sample. Altogether, these observations suggest multiple sources of impurities, including fabrication (e.g., force-sieving) and feedstock (mineral oxides). This study demonstrates the potential of synchrotron techniques to integrate different signatures across length scales (angstrom to micrometer) to detect and differentiate between contrasting UO 2 fuel fabrication techniques.

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

Protein Assembly by Design

Proteins are nature’s primary building blocks for the construction of sophisticated molecular machines and dynamic materials, ranging from protein complexes such as photosystem II and nitrogenase that drive biogeochemical cycles to cytoskeletal assemblies and muscle fibers for motion. Such natural systems have inspired extensive efforts in the rational design of artificial protein assemblies in the last two decades. As molecular building blocks, proteins are highly complex, in terms of both their three-dimensional structures and chemical compositions. To enable control over the self-assembly of such complex molecules, scientists have devised many creative strategies by combining tools and principles of experimental and computational biophysics, supramolecular chemistry, inorganic chemistry, materials science, and polymer chemistry, among others. Owing to these innovative strategies, what started as a purely structure-building exercise two decades ago has, in short order, led to artificial protein assemblies with unprecedented structures and functions and protein-based materials with unusual properties. Furthermore, our goal in this review is to give an overview of this exciting and highly interdisciplinary area of research, first outlining the design strategies and tools that have been devised for controlling protein self-assembly, then describing the diverse structures of artificial protein assemblies, and finally highlighting the emergent properties and functions of these assemblies.

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

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modeling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for the classroom setting with considerable success. Here, we present the InteraChem molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods. InteraChem visualizes not only the molecular geometry but also (1) isosurfaces such as molecular orbitals and electrostatic potentials and (2) two-dimensional graphs of time-varying simulation quantities such as kinetic/potential energy, internal coordinates, and user-applied force. Additionally, InteraChem employs speech recognition to facilitate user interaction and introduces a novel “atom happiness” visualization using emojis to indicate the energetic feasibility of a particular bonding arrangement. Furthermore, we include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗