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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Understanding the electron-water interaction at the molecular level: Integrating theory and experiment in the cluster regime

In this final technical report, we summarize our major accomplishments resulting from a combined experimental-theoretical approach that exploits the unique properties of molecular clusters to elucidate how local interactions at the molecular level drive the macroscopic behavior of materials and chemical transformations in liquids. The specific targets for our efforts have need to elucidate how charged entities are accommodated by hydrogen-bonding networks and to establish how the behavior of room temperature ionic liquids can be tailored for specific chemical applications. Because of their central importance in aqueous electrolyte chemistry, we have placed particular emphasis understanding the accommodation of excess electrons and protons by water. These surprisingly complex fundamental electrical charges play a fundamental role in a wide range of chemical and biological processes, and yet even a qualitative picture of their speciation in water and at the air-water interface has proven elusive. The main experimental diagnostic in our approach is to measure and analyze vibrational spectra of temperature and composition controlled molecular aggregates that isolate and amplify the spectral markers for local interactions that are often obscured in measurement on bulk or interfacial water. Our combined experimental-theoretical program has led to a greatly enhanced understanding of the nature of excess electrons and protons in water and in the process developed new and powerful methods of chemical analysis that are currently in use across the chemical sciences.

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

Neutron Pulsed Die-Away Experiments at LLNL [Slides]

This presentation discusses why PNDA is ideal for TSL validations as it does not require fissile material, it has very simple target shapes and compositions, it is only sensitive to absorption and scattering of target medium, and that well conducted experiments have uncertainties of 0.1% - 0.5%. The presentation concludes by examining PNDA’s advantages and its role in nuclear data validations as it offers a cost-effective experiment for an integral benchmark, it provides the ability to focus on specific cross section data validation including thermal neutron absorption and thermal scattering laws, and the low experimental uncertainty makes it an excellent benchmark candidate. Additionally, it is easily tunable and can facilitate temperature dependent cross section validation by cooling or heating up targets.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Sparse Data Machine Learning Integration with Theory, Experiment and Uncertainty Quantification: Process-Structure-Property-Performance of Friction Deformation Processing

Computer vision and deep learning tools that advance the ability to establish processing-structure-property-performance (PSPP) relations are presented. The Bayesian binning method for image segmentation enables quantitative analysis of microstructural features in an automated way, while the analysis of shapes and relative orientation of these features reveals local deformation maps indicative of both, material flow and residual stresses due to materials processing. The deep learning method leads to the previous knowledge agnostic mapping of empirically observed microstructural zones in friction stir welding (FSW) process and synthetic microstructure generation capability that is statistically equivalent to experimentally collected data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Degradation science: Integrating modeling and experiments to predict localized corrosion processes (Annual Progress Report)

Additively manufactured (AM) eutectic high-entropy alloys (EHEAs), such as nano-lamellar AlCoCrFeNi 2.1 , have excellent strength, ductility, and wear resistance even at elevated temperatures, but their corrosion behavior in aggressive acids at different length scales remain poorly understood. This work investigates the corrosion behavior of laser powder bed–fused (L-PBF) AlCoCrFeNi 2.1 as a function of annealing temperatures, probing degradation mechanisms from nanoscopic to macroscopic length scales. The alloy is dual phase consisting of a ductile FCC L1 2 phase and a high-strength BCC B2 phase. Rapid solidification during L-PBF produces a far-from-equilibrium nano-lamellar structure with nearly homogeneous elemental distribution, which tends to evolve upon annealing toward Cr/Co/Fe-enriched FCC and Al/Ni-enriched B2. Three conditions were studied: as-printed, 600 °C/5 h, and 1000 °C/1 h, over which B2 lamellae coarsen, lamellar spacing increases, and elemental segregation becomes more prominent. Microstructure and chemistry were characterized by scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS), while in-situ electrochemical atomic force microscopy (EC-AFM) was used to link early (<5 h) local dissolution to microstructure after exposure in sulfuric acid. EC-AFM highlights preferential dissolution of the BCC/B2 phase where the surrounding matrix is Cr-depleted and directly quantifies the dissolution rates within individual phases, tracks the transition from early nano-scale attack to partial repassivation, to correlate height differences with current and impedance responses. To monitor longer-term behavior (up to 96 h), ex-situ AFM, SEM, and confocal imaging were combined with conventional bulk electrochemical tests, bridging nanoscale observations to micro/meso-scale damage morphologies. At the meso-scale, the deepest dissolution channels align with the build-direction lamellae and melt-pool boundaries, indicating that printing directionality guides the propagation of these localized corrosion sites. Annealing modifies corrosion by restructuring BCC/FCC phase fractions, lamellar spacing, and Cr/Al segregation, thereby changing the cathode/anode ratio and passive film stability. The results clarify how as-printed and annealed nano-lamellar architectures differ in their susceptibility to selective dissolution; how elemental segregation competes with residual stresses along the build direction. With these insights, future work will use CALPHAD-guided alloy modification to stabilize higher Cr contents in the B2 phase while retaining a dominant FCC+B2/BCC microstructure, with the goal of designing mechanically robust, corrosion-resistant EHEAs for safety-critical applications to leverage the LLNL’s broader national and global security mission.

36 MATERIALS SCIENCE↗
DOE OSTI2023

IER 441: Experiments to Measure the Effect of Tantalum on Critical Systems (SNL/ORNL) [Slides]

This presentation provides information on the experiments to measure the effect of Tantalum (Ta) on critical systems. This talk presents details on the Sandia Critical Experiments Program with the Seven Percent Critical Experiment (7uPCX) and the Burnup Credit Critical Experiment (BUCCX). The presentation highlights motivations, experiment design, and evaluations and publications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Proposed Methodology for Evaluating and Validating TSLs [Slides]

This presentation begins by providing an overview of the research and discusses recent efforts in validating thermal neutron scattering cross sections, including differential cross section measurements at ORNL for evaluation and validation, total cross section measurements at RPI, pulsed-neutron die-away experiments at LLNL, and integral criticality experiments by LLNL. The presentation also proposes a methodology not only for validating thermal scattering files that utilizes all available experimental data, but also for evaluating new libraries as demonstrated on polystyrene. In conclusion, polystyrene evaluation was conducted using multiple experiments, including differential and integral. The proposed methodology has been shown to improve neutron transport and files have been submitted to NNDC for inclusion in ENDF/B-VIII.1 release. MCT-012 & PCM-002 has been relatively insensitive to changes in $\mathcal{S}(α,β)$. The research found that differences in differential results don’t always propagate to differences in integral results, hence why evaluation of differential data important. Future work on the project is also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Advances in Integral and Separate Effects Experiments for Water Cooled Small Modular Reactors

This paper focuses on the progress being made in water-cooled small modular reactor (SMR) advanced integral effects and separate effects experiments for reactor licensing. SMRs, considered modular in design, are mostly factory-built and then shipped to the reactor site. Of the several types of SMR designs available, water-cooled SMRs are likely to receive regulatory approval faster than others, as most of the technologies involved (e.g., the fuel and coolant technologies) are matured. However, the unique safety systems of SMRs, which depend on specific SMR design features, require integral and separate effects experiments to achieve reactor licensing. Thus, of the many SMR designs being proposed, only a few have successfully undergone licensing and reached the final development and demonstration stage. Many nuclear vendors and newcomer companies are investing millions of dollars to develop integral and separate effects testing facilities for preparing final safety analysis reports to include in licensing applications. Development and analysis of these experimental facilities is costly and takes about four to five years. The unique challenges involved can be reduced when stakeholders synergistically apply lessons learned, knowing the critical role played by advancements in experiments that support the licensing of SMR safety systems. Identification of knowledge/research gaps with the phenomena identification and ranking table (PIRT) and designing experimental facilities focusing on the phenomena of interest (POI) and figures of merit (FOMs) are pivotal to select the critical path to successful design demonstration and licensing application.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Constrained Bayesian optimization of criticality experiments

The design of criticality experiments is typically an iterative process that employs a Monte Carlo transport code. The goal is to find a design that optimizes some variable, like the sensitivity of a response to a cross section, while simultaneously ensuring criticality. The high fidelity of the Monte Carlo code is a great asset, but it makes exploring the design space computationally expensive. Herein, we present how a constrained Bayesian optimization algorithm can be used to efficiently design a criticality experiment. It uses Gaussian processes as a surrogate model to probe the design space and to reduce the number of code executions that are needed to find the optimum. Furthermore, we demonstrate constrained Bayesian optimization with a Pu-239/polyethylene solution system and a TEX experiment that is designed for criticality safety validation of a nuclear waste model at the Hanford Site. For both systems, a global optimum was found within 75 Monte Carlo simulations.

42 ENGINEERING↗
DOE OSTI2021

Integration of theory and experiment in the modelling of heterogeneous electrocatalysis.

Theoretical modelling is essential to deepen our understanding of heterogeneous electrocatalytic energy conversion processes, such as water splitting. Here, Sharon Hammes-Schiffer and Giulia Galli offer their perspectives on the best strategies for successfully studying such systems. Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical and computational approaches are essential to interpret experimental data and provide the mechanistic understanding necessary to design more effective catalysts. However, automated general procedures to build predictive theoretical and computational frameworks are not readily available; specific choices must be made in terms of the atomistic structural model and the level of theory, as well as the experimental data used to inform and validate these choices. Here we outline some best practices for modelling heterogeneous systems and present examples in the context of catalysis at metal electrodes and oxides. The level of theory should be chosen for the specific system and properties of interest, and experimental validation is essential from the beginning to the end of the study. Continuous feedback and ultimate integration between experiment and theory enhances the power of calculations to elucidate mechanisms, identify effective descriptors and clarify design principles.

Hammes-Schiffer, Sharon↗
DOE OSTI2023

The National Criticality Experiments Research Center and its role in support of advanced reactor design

The National Criticality Experiments Research Center (NCERC) located at the Nevada National Security Site (NNSS) in the Device Assembly Facility (DAF) and operated by Los Alamos National Laboratory (LANL) is the only general purpose critical experiments facility in the United States. Experiments from subcritical to critical and above prompt critical are carried out at NCERC on a regular basis. In recent years, NCERC has become more involved in experiments related to nuclear energy, including the Kilopower/KRUSTY demonstration and the recent Hypatia experiment. Multiple nuclear energy related projects are currently ongoing at NCERC. This paper discusses NCERC’s role in advanced reactor design and how that role may change in the future.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

A New Era of Nuclear Criticality Experiments: The First 10 Years of Flattop Operations at NCERC

The Flattop critical assembly was built and operated from 1958 through 2004 at the Pajarito Site (Technical Area-18), home to the Los Alamos Critical Experiments Facility. Flattop was disassembled in 2005 and refurbished over the course of 3 years. In 2008, Flattop was installed in the National Criticality Experiments Research Center (NCERC) located in the Device Assembly Facility at the Nevada National Security Site. Startup of Flattop with a uranium core occurred in 2011. This paper details the first 10 years of Flattop operations at NCERC (2011–present).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Design of Temperature Dependent Critical Experiments with SPRF/CX

This paper describes the investigation of temperature-dependent critical experiments using the Seven Percent Critical Experiments (7uPCX) and Burnup Credit Critical Experiments (BUCCX) fuel types within the Sandia Pulsed Reactor Facility/Critical Experiments (SPRF/CX) apparatus at Sandia National Laboratories (Sandia). The goal of these experiments is to test the effect of varying system temperature on the $\kappa$ eff bias of water-moderated systems. Temperatures of 5–95°C were considered in this work. Eighteen representative lattice configurations were analyzed that had variations in the number of fuel rods and water holes, as well as in the array configuration, to achieve a variety of moderation regimes. The configurations were based on those detailed in the LEU-COMP-THERM-078 and LEU- COMP-THERM-079 experiments, both of which were published in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Experiments at Sandia to Measure the Effect of Temperature on Critical Systems [Slides]

Estimation of the uncertainty in a critical experiment attributable to uncertainties in the measured experiment temperature is done by calculating the variation of the eigenvalue of a benchmark configuration as a function of temperature. In the low-enriched water-moderated critical experiments performed at Sandia, this is done by 1) estimating the effects of changing the water temperature while holding the UO 2 fuel temperature constant, 2) estimating the effects of changing the UO 2 temperature while holding the water temperature constant, and 3) combining the two results. This assumes that the two effects are separable. The results of such an analysis are nonintuitive and need experimental verification. Critical experiments are being planned at Sandia National Laboratories (Sandia) to measure the effect of temperature on critical systems and will serve to test the methods used in estimating the temperature effects in critical experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗