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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Key Nuclear Data Impacting Reactivity in Advanced Reactors

Advanced reactor concepts currently being developed throughout the industry are significantly different from light water reactor (LWR) designs with respect to geometry, materials, and operating conditions, and consequently, with respect to their reactor physics behavior. Given the limited operating experience with non-LWRs, the accurate simulation of reactor physics and the quantification of associated uncertainties are critical for ensuring that advanced reactor concepts operate within the appropriate safety margins. Nuclear data are a major source of input uncertainties in reactor physics analysis. As part of an ongoing project at Oak Ridge National Laboratory (ORNL), the effects of nuclear data uncertainties on key figures of merit associated with advanced reactor safety are being assessed for selected advanced reactor technologies. Key nuclear data relevant for reactor safety analysis for each selected advanced reactor technology were identified, and their impact on important key figures of merit was assessed. Available advanced reactor specifications were reviewed, results from studies performed at ORNL and other research institutions were consulted, and available evaluated nuclear data libraries were analyzed. This report summarizes the key nuclear data for nuclides in the fuel, as well as other significant data, including scattering and neutron capture in various materials for the moderator, coolant, and structure of the considered advanced reactors. For the considered advanced reactors that use low-enriched uranium (LEU) fuel, results from LWR studies provided insight into relevant nuclear data given the lack of available studies specifically addressing these new systems. The major nominal missing data that were identified consist of thermal scattering data and 135m Xe cross section data for molten salt reactor (MSR) analysis. The identified major gaps with respect to nuclear data uncertainties are missing uncertainties of thermal scattering data for high temperature gas-cooled reactors and moderated MSR systems, and incomplete uncertainties on angular distributions in particular for fast spectrum systems, such as sodiumcooled fast reactors, fast molten salt reactors, and heat pipe reactors. Furthermore, it was found that special attention should be paid to cross section and uncertainty differences between different evaluated nuclear data library releases, because significant differences in nuclear data that can lead to major differences in reactivity calculations were found, even for well-known nuclides.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Robust trajectory-constrained frequency control for microgrids considering model linearization error

Grid supportive modes integrated within inverter-based resources can improve the frequency response of renewable-rich microgrids. The synthesis of grid supportive modes to guarantee frequency trajectory constraints under a predefined disturbance set is challenging but essential. To tackle this challenge, a numerical optimal control (NOC)-based control synthesis methodology is proposed. Without loss of generality, a wind-diesel fed microgrid is studied, where we aim to design grid supportive functions in the wind turbine. In the control design, linearized models are used, and the linearization-induced errors are quantitatively analyzed by reachability and interval arithmetics and represented in the form of interval uncertainties. Then, the NOC problem can be formulated into a robust mixed-integer linear program. The control structure is strategically configured into two levels to realize online deployment. The proposed control is verified on the modified 33-node microgrid with a full-order three-phase nonlinear model in Simulink. In conclusion, the simulation results show the effectiveness of the proposed control paradigm and the necessity of considering linearization-induced uncertainty.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Goal-oriented real-time Bayesian inference for linear autonomous dynamical systems with application to digital twins for tsunami early warning

We present a goal-oriented framework for constructing digital twins with the following properties: (1) they employ discretizations of high-fidelity partial differential equation (PDE) models governed by autonomous dynamical systems, leading to large-scale forward problems; (2) they solve a linear inverse problem to assimilate observational data to infer uncertain model components followed by a forward prediction of the evolving dynamics; and (3) the entire end-to-end, data-to-inference-to-prediction computation is carried out without approximation and in real time through a Bayesian framework that rigorously accounts for uncertainties. Several challenges must be overcome to realize this framework, including the large scale of the forward problem, the high dimensionality of the parameter space, and for a class of problems including those we target, the slow decay of the singular values of the parameter-to-observable map. Here we introduce a methodology to overcome these challenges by exploiting the autonomous structure of the forward model to decompose the solution of the inverse problem into a one-time-only offline phase in which the PDE model is solved a limited number of times (equal to the number of sensors), and an online phase that maps well onto GPUs and computes the parameter inference and prediction of quantities of interest in real time, given observational data. Our ultimate goal is to apply this framework to construct digital twins for subduction zones, including Cascadia, to provide early warning for tsunamis generated by megathrust earthquakes. To this end, we demonstrate how our methodology can be used to employ seafloor pressure observations, along with the coupled acoustic–gravity wave equations, to infer the earthquake-induced spatiotemporal seafloor motion (discretized with $\mathscr{O}$ (10 9 ) parameters) and forward predict the tsunami propagation. We present results of an end-to-end inference, prediction, and uncertainty quantification for a representative test problem with $\mathscr{O}$ (10 8 ) inversion parameters for which goal-oriented Bayesian inference is accomplished exactly and in real time, that is, in a matter of seconds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Seismic Tomography 2024

Seismic tomography is the most abundant source of information about the internal structure of the Earth at scales ranging from a few meters to thousands of kilometers. It constrains the properties of active volcanoes, earthquake fault zones, deep reservoirs and storage sites, glaciers and ice sheets, or the entire globe. It contributes to outstanding societal problems related to natural hazards, resource exploration, underground storage, and many more. The recent advances in seismic tomography are being translated to nondestructive testing, medical ultrasound, and helioseismology. Nearly 50 yr after its first successful applications, this article offers a snapshot of modern seismic tomography. Focused on major challenges and particularly promising research directions, it is intended to guide both Earth science professionals and early-career scientists. The individual contributions by the coauthors provide diverse perspectives on topics that may at first seem disconnected but are closely tied together by a few coherent threads: multiparameter inversion for properties related to dynamic processes, data quality, and geographic coverage, uncertainty quantification that is useful for geologic interpretation, new formulations of tomographic inverse problems that address concrete geologic questions more directly, and the presentation and quantitative comparison of tomographic models. Finally, it remains to be seen which of these problems will be considered solved, solved to some extent, or practically unsolvable over the next decade.

58 GEOSCIENCES↗
DOE OSTI2018

Experimentally Validated Numerical Models of Non-Isothermal Turbulent Mixing in High Temperature Reactors

In the Very High Temperature Reactor (VHTR), the non-uniform heat generation and flow maldistribution of coolant in the core generates conditions leading into the lower plenum with many jets at different temperatures and velocities. The hope is that the combined flow becomes fully mixed in a short distance so that the fluctuating temperatures in the mixing region do not cause unwanted thermal stresses in the supporting structures. These cyclic thermal stresses can cause degradation of the wall microstructure including crack initiation and growth, ultimately leading to the fatigue failure in the lower plenum, and can be accelerated by the high temperature environment in the VHTR. The focus of this project was to provide experimental data for future validation of computational efforts aimed at capturing the turbulent mixing in the lower plenum. Computational fluid dynamics (CFD) is also used as part of this effort to assess the requirements to model fundamental flows with application to the lower plenum as well at the applied flow conditions that mimic the experimental facilities. These efforts will lay the groundwork for future incorporation of stress analysis as well as fatigue and failure studies for multiple VHTR components. An additional emphasis is placed on reduced order models (ROM) using canonical flows, which will help to balance computational expense and accuracy and enable future work in uncertainty quantification. The flow in the lower plenum is extremely complex with hundreds of cooling jets entering and then being forced to change directions by 90° while navigating through an array of cylindrical support posts. Generating experimental data for such a complicated flow is difficult, not to mention that the computational requirements to generate an adequate temporal and spatial sampling is extremely expensive and time consuming. Therefore, the ultimate focus of this research is a “unit cell” which consists of six jets in the presence of a crossflow, and seven cylindrical support posts. It is scaled to achieve similar ranges of key dimensionless numbers. This serves to mimic flow conditions in different regions of the lower plenum by adjusting velocities, temperatures, and orientations, and represents a compromise between the complexity inside the full-scale application and the ideal conditions of a more fundamental study. In addition to the unit cell experiments and simulations, the complex flows in the VHTR lower plenum are broken down into a number of simplified (in some cases even fundamental) flows, two of which are turbulent jets and flow past cylinders. Each of these are studied, computationally and experimentally for isothermal and non-isothermal conditions. Flows where trusted experimental data is available in the literature (e.g., turbulent free jet), additional experiments are not needed. The result of these efforts is a database of experimental data and multiple computational studies, which provide an outlook to the requirements, needed to capture turbulent mixing flow physics The ROM results provide assessments for appropriate resource-light models that balance accuracy with reduced computational burdens.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Nuclear Data Assessment for Advanced Reactors

Advanced reactor concepts being developed throughout the industry are significantly different from light-water reactor (LWR) designs with respect to geometry, materials, and operating conditions, and consequently, with respect to their reactor physics behavior. Given the limited operating experience with non-LWRs, the accurate simulation of reactor physics and the quantification of associated uncertainties are important for ensuring that the nuclear design for advanced reactor concepts include appropriate margins. Nuclear data are a major source of input uncertainties in reactor physics analysis. As part of a project sponsored by the US Nuclear Regulatory Commission at Oak Ridge National Laboratory (ORNL), key nuclear data relevant to reactor safety analysis in selected advanced reactor technologies were identified, and their impacts on important key figures of merit were assessed based on (1) a review of available advanced reactor specifications, (2) analysis of previous studies performed at ORNL and other research institutions, and (3) sensitivity and uncertainty analyses performed for six selected benchmarks—three experimental and three computational—to quantify the impacts of the identified key nuclear data on several key metrics. This report summarizes the key nuclear data—nominal data and nuclear data uncertainties— considering the most important nuclear reactions in the fuel and in various materials for the moderator, coolant, and structure of the considered advanced reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2012

Use of In Situ and Airborne Multiangle Data to Assess MODIS- and Landsat-based Estimates of Surface Albedo

The quantification of uncertainty of global surface albedo data and products is a critical part of producing complete, physically consistent, and decadal land property data records for studying ecosystem change. A current challenge in validating satellite retrievals of surface albedo is the ability to overcome the spatial scaling errors that can contribute on the order of 20% disagreement between satellite and field-measured values. Here, we present the results from an uncertain ty analysis of MODerate Resolution Imaging Spectroradiometer (MODIS) and Landsat albedo retrievals, based on collocated comparisons with tower and airborne multi-angular measurements collected at the Atmospheric Radiation Measurement Program s (ARM) Cloud and Radiation Testbed (CART) site during the 2007 Cloud and Land Surface Interaction Campaign (CLAS33 IC 07). Using standard error propagation techniques, airborne measurements obtained by NASA s Cloud Absorption Radiometer (CAR) were used to quantify the uncertainties associated with MODIS and Landsat albedos across a broad range of mixed vegetation and structural types. Initial focus was on evaluating inter-sensor consistency through assessments of temporal stability, as well as examining the overall performance of satellite-derived albedos obtained at all diurnal solar zenith angles. In general, the accuracy of the MODIS and Landsat albedos remained under a 10% margin of error in the SW(0.3 - 5.0 m) domain. However, results reveal a high degree of variability in the RMSE (root mean square error) and bias of albedos in both the visible (0.3 - 0.7 m) and near-infrared (0.3 - 5.0 m) broadband channels; where, in some cases, retrieval uncertainties were found to be in excess of 20%. For the period of CLASIC 07, the primary factors that contributed to uncertainties in the satellite-derived albedo values include: (1) the assumption of temporal stability in the retrieval of 500 m MODIS BRDF values over extended periods of cloud-contaminated observations; and (2) the assumption of spatial 45 and structural uniformity at the Landsat (30 m) pixel scale.

Roman, Miguel O.↗
DOE OSTI2023

TransformerG2G: Adaptive time-stepping for learning temporal graph embeddings using transformers

Dynamic graph embedding has emerged as a very effective technique for addressing diverse temporal graph analytic tasks (i.e., link prediction, node classification, recommender systems, anomaly detection, and graph generation) in various applications. Such temporal graphs exhibit heterogeneous transient dynamics, varying time intervals, and highly evolving node features throughout their evolution. Hence, incorporating long-range dependencies from the historical graph context plays a crucial role in accurately learning their temporal dynamics. In this paper, we develop a graph embedding model with uncertainty quantification, TransformerG2G, by exploiting the advanced transformer encoder to first learn intermediate node representations from its current state (t) and previous context (over timestamps [t–1,t–l], l is the length of context). Moreover, we employ two projection layers to generate lower-dimensional multivariate Gaussian distributions as each node's latent embedding at timestamp t. We consider diverse benchmarks with varying levels of "novelty" as measured by the TEA (Temporal Edge Appearance) plots. Here, our experiments demonstrate that the proposed TransformerG2G model outperforms conventional multi-step methods and our prior work (DynG2G) in terms of both link prediction accuracy and computational efficiency, especially for high degree of novelty. Furthermore, the learned time-dependent attention weights across multiple graph snapshots reveal the development of an automatic adaptive time stepping enabled by the transformer. Importantly, by examining the attention weights, we can uncover temporal dependencies, identify influential elements, and gain insights into the complex interactions within the graph structure. For example, we identified a strong correlation between attention weights and node degree at the various stages of the graph topology evolution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The DISTINCTIVE University Consortium: Theme 2: PuO{sub 2} and Fuel Residues - 18132

The safe and secure management of Pu is a matter of serious international concern, with ∼250 t of separated Pu currently stockpiled worldwide. Nearly 50% of this material is in long-term storage in the UK whilst the British government develops its options for final treatment and disposition. Options for this are: (i) reuse as a fuel in modern reactors (e.g. as MOX fuel or within a fast reactor) prior to disposal; (ii) prompt immobilisation for disposal as soon as is practicable; or, (iii) continued long term storage (prior to disposition). The focus of the work presented here is options (ii) and (iii). The R and D needs of both are now pressing: in option (iii) due to it being the current default; in option (ii) because of a comparative lack of R and D on Pu conditioning and packaging due to policy uncertainty as to whether it would be disposed of in a Geologic Disposal Facility (GDF). Addressing these needs is complicated by Pu's high radioactivity, decay heat and radiotoxicity, nuclear safeguard requirements and, for some UK Pu contaminated materials targeted for disposal, poor inventory. Thus, there is also a critical requirement for underpinning research on characterisation methods for Pu bearing materials. In response to these needs, the DISTINCTIVE Consortium (Decommissioning, Immobilisation and Storage Solutions for Nuclear Waste Inventories, a multi-disciplinary collaboration of 11 universities and 3 key industry partners from across the UK's civil nuclear sector) has been seeking to: - Understand how the structure and properties of PuO{sub 2} change with time in the presence of H{sub 2}O. - Understand the roles these processes play in gaseous product evolution from PuO{sub 2} in storage. - Understand radiation-induced amorphization and dissolution kinetics of Pu waste forms. - Develop novel, fast neutron based radiometric methods for the quantification, isotopic composition assessment and remote imaging of Pu-bearing materials. This paper describes recent progress made towards achieving these objectives. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

RISK-INFORMED EXTERNAL HAZARDS ANALYSIS BY EEVE TOOLKIT

Introducing risk-informed safety analyses for external events can bring sensible benefits to the nuclear power industry easing the regulatory burden introduced in the aftermath of the Fukushima accident. In the framework of the US-DOE Light-Water Reactor Sustainability program, Risk-Informed Margin Characterization project (LWRS-RISMC), research activities were conducted at INL for developing and applying a toolkit for performing risk-informed external hazards analysis. The “EEVE” (External EVEnts) toolkit, a chain of INL and state-of-the-art codes, was set-up and applied for simulating earthquake-induced transients with internal flooding in a PWR. This was done using methodology set-up for evaluating new data and determining critical areas that would benefit most from advanced analysis methods. The methodology is agnostic and it can be applied to other external hazards than just seismic and flooding (e.g., high winds, intense precipitation, etc.). The first step was the deterministic calculations for evaluating the propagation of a set of earthquakes and for determining the effects on a fire suppression system in an auxiliary building. These deterministic calculations were performed using the LS-DYNA and the OPENSEE structural mechanics codes. Probability failures and event trees of a generic 3-loops Westinghouse PWR were derived from a generic SAPHIRE model. Seismically induced Loss of Offsite Power, Station Blackout, and fire suppression piping failure events were considered. SAPHIRE code allowed a pre-screening of all possible branches of the event tree and a selection of those with the largest Core Damage Frequency increase for further analysis using dynamic PRA methods. INL's EMRALD code performed dynamic PRA calculations of the identified sequences, integrating risk analysis with on-line deterministic safety analysis results (seismically-induced internal flooding calculations by NEUTRINO code and system analysis by RELAP5-3D code). RELAP5-3D Best-Estimate calculations coupled with RAVEN statistical code were used for deriving limit surfaces as function of relevant transient parameters. This data was used by EMRALD for determining the final core status (core damage/core safe). Finally, the coupling of seismic, flooding, system thermal-hydraulic, uncertainty quantification and probabilistic risk analysis for an advanced risk-informed external hazards analysis was demonstrated. Results showed the sensible decrease in the level of conservatism achieved using the developed risk-informed methodology, which allowed also improving the evaluation of the failure modes and failure probabilities of different components.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Projection pursuit adaptation on polynomial chaos expansions

Here, the present work addresses the issue of accurate stochastic approximations in high-dimensional parametric space using tools from uncertainty quantification (UQ). The basis adaptation method and its accelerated algorithm in polynomial chaos expansions (PCE) were recently proposed to construct low-dimensional approximations adapted to specific quantities of interest (QoI). The present paper addresses one difficulty with these adaptations, namely their reliance on quadrature point sampling, which limits the reusability of potentially expensive samples. Projection pursuit (PP) is a statistical tool to find the “interesting” projections in high-dimensional data and thus bypass the curse-of-dimensionality. In the present work, we combine the fundamental ideas of basis adaptation and projection pursuit regression (PPR) to propose a novel method to simultaneously learn the optimal low-dimensional spaces and PCE representation from given data. While this projection pursuit adaptation (PPA) can be entirely data-driven, the constructed approximation exhibits mean-square convergence to the solution of an underlying governing equation and thus captures the supports and probability distributions associated with the physics constraints. The proposed approach is demonstrated on a borehole problem and a structural dynamics problem, demonstrating the versatility of the method and its ability to discover low-dimensional manifolds with high accuracy with limited data. In addition, the method can learn surrogate models for different quantities of interest while reusing the same data set.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Dynamic remapping decisions in multi-phase parallel computations

The effectiveness of any given mapping of workload to processors in a parallel system is dependent on the stochastic behavior of the workload. Program behavior is often characterized by a sequence of phases, with phase changes occurring unpredictably. During a phase, the behavior is fairly stable, but may become quite different during the next phase. Thus a workload assignment generated for one phase may hinder performance during the next phase. We consider the problem of deciding whether to remap a paralled computation in the face of uncertainty in remapping's utility. Fundamentally, it is necessary to balance the expected remapping performance gain against the delay cost of remapping. This paper treats this problem formally by constructing a probabilistic model of a computation with at most two phases. We use stochastic dynamic programming to show that the remapping decision policy which minimizes the expected running time of the computation has an extremely simple structure: the optimal decision at any step is followed by comparing the probability of remapping gain against a threshold. This theoretical result stresses the importance of detecting a phase change, and assessing the possibility of gain from remapping. We also empirically study the sensitivity of optimal performance to imprecise decision threshold. Under a wide range of model parameter values, we find nearly optimal performance if remapping is chosen simply when the gain probability is high. These results strongly suggest that except in extreme cases, the remapping decision problem is essentially that of dynamically determining whether gain can be achieved by remapping after a phase change; precise quantification of the decision model parameters is not necessary.

Nicol, D. M.↗
NASA NTRSDate not supplied

The Porous Microstructure Analysis (PuMA) software

The open-source Porous Microstructure Analysis (PuMA) software was implemented to offer an efficient framework for determining material characteristics from 3D microstructures. Its development was inspired by progress in X-ray microtomography, an imaging technology that captures the internal structure of materials in 3D, and even in a 4D temporal context. Over recent years, this method has transformed the domain of materials science due to its capability to non-destructively examine material microstructures while presenting digital data about their geometrical details. It has provided insights into materials relevant to several NASA missions, including heatshields, parachute fabrics, meteorites, and other advanced composites. PuMA, in its current version 3, delivers an array of features, spanning from basic geometric insights of a microstructure to intricate anisotropic thermo-elastic and chemical behavior. Specifically, the software evaluates morphological attributes (specific surface area, volume fractions, mean intercept lengths, orientation) and physical characteristics (conductivity, elasticity, permeability, and tortuosity). Additionally, it can model material degradation processes, such as oxidation and surface chemistry interactions. The software can generate synthetic microstructures, from straightforward geometrical designs to intricate woven and non-woven geometries. Coupling material generation and characterization enable parametric studies and sensitivity analysis to optimize the microstructural performance and inform design decisions and reliability assessment based on uncertainty quantification. A recent addition to PuMA includes the TomoSAM plugin, devised to incorporate the cutting-edge Segment Anything Model (SAM). SAM is a promptable deep learning model that can identify objects and create image masks in a zero-shot manner, based only on a few user clicks. The synergy between these tools aids in the segmentation of complex 3D datasets from tomography or other imaging techniques, which would otherwise require a laborious manual segmentation process.

Tomography↗
NASA NTRSDate not supplied

The Porous Microstructure Analysis (PuMA) software

The open-source Porous Microstructure Analysis (PuMA) software was created to offer an efficient framework for determining material properties from 3D microstructures. Its development was inspired by progress in X-ray microtomography, an imaging technology that captures the internal structure of materials in 3D, and even in a 4D temporal context. Over recent years, this method has transformed the domain of materials science due to its capability to non-destructively examine material microstructures while presenting digital data about their geometrical details. It has provided insights into materials relevant to several NASA missions, including heatshields, parachute fabrics, meteorites, and other advanced composites. PuMA, in its current version 3, delivers an array of features, spanning from basic geometric insights of a microstructure to intricate anisotropic thermo-elastic and chemical behavior. Specifically, the software evaluates morphological attributes (specific surface area, volume fractions, mean intercept lengths, orientation) and physical characteristics (conductivity, elasticity, permeability, and tortuosity). Additionally, it can model material degradation processes, such as oxidation and surface chemistry interactions. The software can generate synthetic microstructures, from straightforward geometrical designs to intricate woven and non-woven geometries. Coupling material generation and characterization enables parametric studies and sensitivity analysis to optimize the microstructural performance and inform design decisions and reliability assessment based on uncertainty quantification. A recent addition to PuMA includes the TomoSAM plugin, devised to incorporate the cutting-edge Segment Anything Model (SAM) into our image segmentation workflow. SAM is a promptable deep learning model that can identify objects and create image masks in a zero-shot manner, based only on a few user clicks. The synergy between these tools aids in the segmentation of complex 3D datasets from tomography and other imaging techniques, which would otherwise require a laborious manual segmentation process.

Tomography↗
DOE OSTI2018

Evaluations of Energy Spectra of Neutrons Emitted Promptly in Neutron-induced Fission of 235 U and 239 Pu

The energy spectra of neutrons emitted promptly in the neutron-induced fission reactions of 235 U and 239 Pu were re-evaluated for ENDF/B-VIII.0. The evaluations presented here are based on a careful modeling of all relevant physics processes, an extensive analysis of experimental data and a detailed quantification of pertinent uncertainties. Energy spectra of neutrons emitted in up to fourth chance fission are considered and both compound and pre-equilibrium processes are included. Also, important nuclear model parameters, such as the average total kinetic energy of the fission fragments and the multiple chance fission probabilities, and their uncertainties are estimated based on experimental knowledge, model information and evaluated data. In addition to experimental information already available for ENDF/B-VII.1, these new evaluations make use of recently published experimental data either of high precision or spanning a broad incident energy range, information on legacy measurements explaining discrepancies and recently measured data of the average total kinetic energy as a function of incident neutron energy. The resulting evaluated data and covariances agree well with the experimental database used for the evaluation. However, the evaluated spectra are softer than the 235 U and 239 Pu ENDF/B-VII.1, JENDL-4.0 and JEFF-3.2 evaluations for incident neutron energies E inc ≤ 1.5 MeV and E inc ≤ 5 MeV, respectively. For E inc > 5 MeV, the evaluated spectra show structures due to the improved modeling which are not present in ENDF/B-VII.1 and JEFF-3.2 but can be observed in JENDL-4.0 evaluations. Part of these new evaluations were adopted for ENDF/B-VIII.0, while the ENDF/B-VII.1 239 Pu PFNS was retained for E inc ≤ 5 MeV awaiting more conclusive experimental evidence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Impact of nuclear data covariance libraries on uncertainty quantification of sodium cooled fast reactor simulation

Uncertainty quantification in core modelling to assess reactor performance is a regular practice to identify design safety limits. Best-estimate plus uncertainty (BEPU) methods are commonly used to propagate uncertainties to core responses from input parameters, characterized by variance-covariance libraries. This study evaluates the impact of different covariance libraries on the uncertainty associated with core safety parameters and their propagation through reactor transient modelling for a metallic core (ABR-1000). The COMAC-1.0, COMMARA-2.0, and COMMARA-2.1 covariance libraries are used to propagate nuclear data uncertainties to neutron feedback coefficients using the Generalized Perturbation Theory, then through transient safety analyses to establish the confidence interval for safety performance of the reactor using stochastic sampling. The considered transients include Unprotected Transient Over Power and Unprotected Loss Of Flow. Most influential nuclide and reaction pairs in different variance-covariance libraries are identified and their impact on the uncertainty of safety parameters are evaluated. Significant differences were observed between uncertainties from COMAC compared to COMMARA libraries. Uncertainties from COMMARA libraries were consistently larger than COMAC for all cases. For structure, coolant density feedback coefficients and control rod worth, total nuclear data uncertainties were approximately 50% larger for COMMARA than COMAC. Differences were also observed in identification of top contributors of uncertainty in terms of reaction-cross sections. For instance, largest contribution to total uncertainty of radial expansion coefficient from COMMARA-2.0 and 2.1 originates from Na{sup 23} P1 Elastic cross section (0.81%) but from Pu{sup 239} Fission (0.53%) with COM C-1.0. Such differences are evaluated in this research for all quantities of interest. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncertainty Quantification in CO2 Trapping Mechanisms: A Case Study of PUNQ-S3 Reservoir Model Using Representative Geological Realizations and Unsupervised Machine Learning

Evaluating uncertainty in CO2 injection projections often requires numerous high-resolution geological realizations (GRs) which, although effective, are computationally demanding. This study proposes the use of representative geological realizations (RGRs) as an efficient approach to capture the uncertainty range of the full set while reducing computational costs. A predetermined number of RGRs is selected using an integrated unsupervised machine learning (UML) framework, which includes Euclidean distance measurement, multidimensional scaling (MDS), and a deterministic K-means (DK-means) clustering algorithm. In the context of the intricate 3D aquifer CO2 storage model, PUNQ-S3, these algorithms are utilized. The UML methodology selects five RGRs from a pool of 25 possibilities (20% of the total), taking into account the reservoir quality index (RQI) as a static parameter of the reservoir. To determine the credibility of these RGRs, their simulation results are scrutinized through the application of the Kolmogorov–Smirnov (KS) test, which analyzes the distribution of the output. In this assessment, 40 CO2 injection wells cover the entire reservoir alongside the full set. The end-point simulation results indicate that the CO2 structural, residual, and solubility trapping within the RGRs and full set follow the same distribution. Simulating five RGRs alongside the full set of 25 GRs over 200 years, involving 10 years of CO2 injection, reveals consistently similar trapping distribution patterns, with an average value of Dmax of 0.21 remaining lower than Dcritical (0.66). Using this methodology, computational expenses related to scenario testing and development planning for CO2 storage reservoirs in the presence of geological uncertainties can be substantially reduced.

Mahjour, Seyed Kourosh↗