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DOE OSTI2020

Beam-energy and collision-system dependence of the linear and mode-coupled flow harmonics from STAR

Recent measurements and hydrodynamic model calculations suggest that the higher-order flow coefficients ν 4 and ν 5 have two contributions: a linear contribution driven by the initial-state eccentricities, εn, and a mode-coupled contribution derived from the lower-order eccentricity coefficients ε 2 and ε 3 . Measurements of these two contributions to ν 4 and ν 5 provide crucial insights to discern initial-state models and to constrain the temperature-dependent specific shear viscosity, η/s, of the plasma produced in heavy-ion collisions. In this work, we have employed the two-subevents cumulant technique to provide the first beam-energy and collision-system dependence of the linear and mode-coupled contributions to the higher-order flow harmonics. Furthermore, our results are shown and discussed for several centrality intervals for U+U collisions at √s NN = 193GeV, Au+Au collisions at √s NN = 200 ,and 54.4GeV and Cu+Au collisions at √s NN = 200GeV. The results are compared with similar studies performed by the ALICE experiment at LHC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Dynamics of Gas Bubbles From a Submarine Hydrocarbon Seep Within the Hydrate Stability Zone

We validate a new model for mass transfer and bubble transport for natural seeps on the continental margins using an integrated observation of a seep at 883 m in the Northern Gulf of Mexico. In the model, mass transfer is assumed to transition from clean to dirty bubble mass transfer rates following a characteristic hydrate formation time that depends on the initial bubble surface area and the hydrate subcooling. We show that buoyancy-induced upwelling is negligible for the bubble stream. We initialize the model using precise data observed at the seafloor and validate the model results to optical and acoustic measurements within the bubble stream. The model accurately predicts the acoustic attenuation of the bubble flare by lateral spreading and bubble shrinkage throughout the water column. In conclusion, the model shows that up to 99.4% by mass of the released gases from this seep dissolves into the ocean within the hydrate stability zone.

03 NATURAL GAS↗

DOE OSTI2022

Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) Using VERA-CS

As part of the work supported by a US Department of Energy (DOE) Office of Nuclear Energy Gateway for Accelerated Innovation in Nuclear FY 2020 Voucher, Holtec International subsidiary SMR LLC (hereinafter referred to as Holtec) and Oak Ridge National Laboratory entered into a cooperative research and development agreement (CRADA) to develop coupled multiphysics core models of the Holtec developed small modular reactor (SMR), SMR-160. The scope of the 1 year project was to use the DOE–developed tool set, VERA, to analyze several aspects of a representative SMR-160 core design. The goals of the project were to perform the code-to-code benchmarking and to provide Holtec with a confirmatory calculations to compare against the results with the codes used in the SMR-160 design, identify and resolve areas of discrepancy between the two models to give Holtec a basis for selecting certain tool and model options, and develop a workflow so that the VERA model could be adapted easily to any future changes in the design of the SMR-160 core. The work proceeded in four phases: 1. Developing the initial VERA model based on Holtec-provided core design information; 2. Comparing VERA results with Holtec-provided calculations for the first five cycles; 3. Developing a VERA transient model based on the prior model; and 4. Training Holtec personnel on VERA and hand-off the developed models. This report summarizes at a high level the completed tasks. Details of the tasks and results are reserved for the full report, which will not be publicly released for 5 years per the terms of the CRADA. The report is titled “Coupled Neutronic and Thermal Hydraulic Analysis of a Natural Circulation Based Small Modular Reactor (SMR) using VERA-CS” and has the ORNL technical report number ORNL/TM 2021/2303 (NFE-20-08305)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

IER-479/547: Low-Temperature TEX Surrogate Testing and Reflector Design [Slides]

This lecture includes a look into progress in surrogate testing. This includes a new chiller that has been fabricated and testing that has resumed. Additional tests are being conducted, including: using formed aluminum gaskets, extended testing with natural uranium, testing with pseudo-spindle, testing with no vacuum. This lecture includes a look into the Reflector Design. Results for detailed model are consistent with results presented in CED-2. Calculations provide flexibility in the physical design of the reflectors (e.g. reflector segment widths and heights). Provided initial CAD models of reflector components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Separate-Effects Validation Experiments for Models of Fracture in Ceramic Nuclear Fuel

A number of advances have recently been made in modeling fracture initiation and propagation in ceramic light water reactor (LWR) fuel. These include the use of techniques such as peridynamics, the extended finite element method (XFEM), the discrete element method (DEM), and phase field fracture. Improved predictions of fracture in LWR fuel can benefit fuel performance simulations in a number of ways, with important implications for radial relocation, pellet-cladding mechanical interactions, and fragmentation during accident conditions. Although these modeling approaches appear promising, to-date most of their applications have been to fresh fuel. A major limitation in applying these approaches with confidence to a wider variety of conditions, such as fragmentation of high-burnup fuel, is that there is very limited data that can be directly used to validate the results of these fracture models. While fracture patterns are available from cross-sections of numerous irradiated fuel rods, the fuel rods have typically been subjected to complex irradiation histories. To validate models of fracture propagation, focused experiments that give snapshots of the initiation and propagation of fracture under well characterized prototypical reactor conditions are needed. Under a multi-institutional U.S. Department of Energy Integrated Research Project (IRP), three separate-effects validation experiments are underway to provide information on the propagation of cracks in LWR fuel under controlled conditions. The primary challenge in developing such an experiment is in providing conditions that result in a radial temperature distribution that is prototypical of LWR in-reactor conditions. Two out-of-reactor experiments are being planned that employ very different approaches to achieve such a temperature distribution. The first of these achieves this by employing a combination of inductive and resistive electrical heating to generate volumetric heating. The second experiment involves slowly heating a pellet in a metal rod to a high temperature, and then quenching that rod in a cold bath. The quenching process generates a temperature profile approximating that in an LWR fuel rod for a moment, but has a very different temperature history from the LWR. Finally, an experiment is being planned for the Idaho National Laboratory TREAT reactor that will use nuclear fission as a heat source, and which will employ a metal heat sink to replicate the thermal conditions provided by coolant in an LWR. These experiments all have their advantages and drawbacks, with varying levels of ability to reproduce actual LWR conditions and varying ability to use instruments to monitor quantities of interest over the course of the experiment that can be used to validate fracture models. For that reason, these different experimental approaches are complimentary to each other, and the combined results are expected to significantly improve confidence in the ability of computational models to simulate fracture in ceramic nuclear fuel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Kink-antikink collisions and multi-bounce resonance windows in higher-order field theories

In this work, we study collisions of coherent structures in higher-order field-theoretic models, such as the Φ 8 , Φ 10 and Φ 12 ones. The main distinguishing feature, of the example models considered herein, is that the collision arises due to the long-range interacting algebraic tails of these solitary waves. We extend the approach to suitably initialize the relevant kinks, in the additional presence of finite initial velocity, in order to minimize the dispersive wave radiation potentially created by their slow spatial decay. We find that, when suitably initialized, these models still feature the multi-bounce resonance windows earlier found in models in which the kinks bear exponential tails, such as the Φ 4 and Φ 6 field theories among others. Also present is the self-similar structure of the associated windows with three- and more-bounce windows at the edges of two- and lower-bounce ones. Moreover, phenomenological but highly accurate (and predictive), scaling relations are derived for the dependence of the time between consecutive collisions and, e.g., the difference in kinetic energy between the incoming one and the critical one for one-bounces. Such scalings are traced extensively over two-bounce collision windows throughout the three models, hinting at the possibility of an analytical theory in this direction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Preliminary Results on Process Modeling Tools for Determining Variability in Additively Manufactured Stainless Steel 316 Parts

The Advanced Materials and Manufacturing Technologies program aims to accelerate the development, qualification, demonstration, and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. However, the distinct characteristics of additive manufacturing (AM) materials, stemming from their unique processing history, microstructure, and properties, pose significant challenges for the qualification and certification of nuclear components. These challenges primarily arise from component-scale variations in microstructure and properties influenced by local process conditions and geometry, which affect thermal history, melt pool dynamics, and microstructure evolution. Computational modeling tools can play a crucial role in predicting and controlling this variability. This report presents preliminary results on process modeling tools designed to predict microstructure variability in additively manufactured stainless steel 316 parts. It details the software packages and physical modeling approaches employed to simulate an AM component within an automated process modeling workflow. Initial results are demonstrated through comparisons between predicted microstructures and experimental measurements across various representative processing conditions. The report concludes by discussing the challenges inherent in process modeling of AM components and outlines a plan for future development needs.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The Progenitors of Superluminous Type Ia Supernovae

Abstract Recent observations of type Ia supernovae (SNe Ia) have discovered a subclass of “super-Chandrasekhar” SNe Ia (SC SNe Ia) whose high luminosities and low ejecta velocities suggest that they originate from the explosions of white dwarfs (WDs) with masses that exceed the Chandrasekhar mass limit. Different models have been proposed to explain the progenitors of these explosions, including a “magnetized WD” model and a “WD merger” model. To test the robustness of these models, we conduct a 1D numerical parameter survey of WD explosions using these models as initial conditions. We follow the explosions using the hydrodynamics code Castro and then use the radiation transport code SuperNu to create light curves and spectra for the models. We find that while both classes of models fall within the range of SC SNe Ia observations on the light-curve width–luminosity relation, only the WD merger models reproduce the observed low ejecta velocities. The light curves of our merger models are more similar photometrically to observations than our magnetized models. Given this, we discuss possible explanations for the brightest SC SNe Ia observations that cannot be reproduced with our WD merger models. This study provides the basis for future SC SNe Ia observations and higher-dimensional numerical models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Stochastic Modeling Workflow to Generate Representative Geologic Variability in Training Dataset for SMART Initiative

The poster discusses the modeling workflow to generate ensemble of geologic realizations of the Illinois Basin Decatur Project (IBDP) site, based on available site characterization data and inherent uncertainty of those data, for use by project collaborators in DOE SMART Initiative (Phase 2) to build their forward modeling, history matching, and optimization workflows. This poster is summarized from the technical report for the SMART project submitted to U.S. DOE earlier this year.

Ganesh, Priya Ravi↗

DOE OSTI2023

Matrix Approach to Accelerate Spin-Up of CLM5

Numerical models have been developed to investigate and understand responses of biogeochemical cycle to global changes. Steady state, when a system is in dynamic equilibrium, is generally required to initialize these model simulations. However, the spin-up process that is used to achieve steady state pose a great burden to computational resources, limiting the efficiency of global modeling analysis on biogeochemical cycles. This study introduces a new Semi-Analytical Spin-Up (SASU) to tackle this grand challenge. We applied SASU to Community Land Model version 5 and examined its computational efficiency and accuracy. At the Brazil site, SASU is computationally 7 times more efficient than (or saved up to 86% computational cost in comparison with) the traditional native dynamics (ND) spin-up to reach the same steady state. Globally, SASU is computationally 8 times more efficient than the accelerated decomposition spin-up and 50 times more efficient than ND. In summary, SASU achieves the highest computational efficiency for spin-up on site and globally in comparison with other spin-up methods. It is generalizable to wide biogeochemical models and thus makes computationally costly studies (e.g., parameter perturbation ensemble analysis and data assimilation) possible for a better understanding of biogeochemical cycle under climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Development and Validation of a Two-Phase Thermal-Hydraulic CFD Code NEK-2P

A project is underway to develop, verify and validate an advanced two-phase flow modeling capability for the highly-scalable, high-performance Computational Fluid Dynamics (CFD) code NEK5000. The goal of this work is to verify and validate the two-phase version of the NEK5000 code, named NEK-2P, to simulate the two-phase flow and heat transfer phenomena that occur in a Boiling Water Reactor (BWR) fuel bundle under various operating conditions. The NEK-2P two-phase flow models follow the approach used for the Extended Boiling Framework (EBF) previously developed at Argonne but include more fundamental physical models of boiling phenomena and advanced numerical algorithms for improved computational accuracy, robustness, and computational speed. The development of the NEK-2P two-phase solver and the implementation of the Extended Boiling Framework two-phase models were initially supported by Argonne National Laboratory (Argonne) through a Laboratory Directed Research and Development (LDRD) project during FY2014-2016. The development and validation of the two-phase models through analyses of selected two-phase boiling flow experiments was supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY2017-2020. This report focuses on verification and validation of the water-steam boiling model NEK-2P Two-Phase, CFD code. The NEK-2P was validated with Nuclear Power Engineering Corporation (NUPEC) Pressurized Water Reactor (PWR) Sub-channel and Bundle Test (PSBT) void distribution benchmark. Three different simulations were performed and analyzed for various operating conditions such as wall-heat flux and sub-cooled inlet temperatures. Reasonably good agreement with measured data was obtained in predicting the measured void distributions. Simulations were performed for Virginia Tech. (VT) 3x3 rod bundle geometry with and without spacers. The preliminary results were presented for Simplified Spacer Grid (SSG). In addition, the implementation of interface reconstruction model was tested with one of the Becker benchmark Critical Heat Flux (CHF) experiments.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Industry Level Integrated Fire Modeling Using Fire Risk Investigation in 3D (FRI3D)

The software Fire Risk Investigation in 3D (FRI3D) has been developed over the last 2 years to integrate 3D spatial modeling with existing fire probabilistic risk assessment (PRA) models and fire simulation codes. The goal of this research and development is to automate many of the fire analysis manual tasks to reduce industry efforts in the initial fire modeling and operational costs for the model maintenance and evaluations required during normal plant operations. The tasks for Fiscal Year (FY) 2021 include first testing the FRI3D modeling capabilities by importing an industry fire model into FRI3D and making a 3D model of a complex/high-risk significant area. (For this work, the switchgear room was chosen.) Then, the second task of FY 2021 is to develop a dynamic fire PRA process that can help optimize traditional fire PRA models. The switchgear room model will be used for the dynamic fire PRA work. This report describes the work and insights learned when using FRI3D software to model both a Nuclear Regulatory Report (NUREG) example models and a full industry switchgear room.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Reactive burn model calibration using high-throughput initiation experiments at sub-millimeter length scales

We report a first-of-its-kind model calibration was performed using Sandia National Laboratories’ high-throughput initiation (HTI) experiment for two types of vapor-deposited explosive films consisting of hexanitrostilbene (HNS) or pentaerythritol tetranitrate (PETN). These films exhibit prompt initiation, and they reach steady detonation at sub-millimeter length scales. Following prior work on HNS, we test the hypothesis of approximating these explosive films as fine-grained homogeneous solids with simple Arrhenius kinetics burn models. The model calibration process is described herein using a single-step as well as a two-step Arrhenius rate law, and it consists of systematic parameter sampling leading to a reduction in the model degrees of freedom. Multiple local minima are observed; results are given for seven different optimized parameter sets. Each model set is further evaluated in a two-dimensional simulation of the critical failure thickness for a sustained detonation. Overall, the two-step Arrhenius kinetics model captures the observed behavior for HNS; however, neither model produces a good fit to the PETN data. We hypothesize that the HTI results for PETN correspond to a heterogeneous response, owing to the smaller reaction zone of PETN compared to HNS (i.e., it does not homogenize the fine-grained hot spots as well). Future work should consider using the ignition and growth model for PETN, as well as other reactive burn models such as xHVRB, AWSD, PiSURF, and CREST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Automated Energy-Dispersive X-ray Spectroscopy Analysis for Multi-Modal Few-Shot Learning

Scanning transmission electron microscopy (STEM) is a powerful tool that allows for the atomic-scale analysis of a materials’ structure, chemistry, and defect domains (Akers et al. 2021). The current generation of microscopes generate vast amounts of data, surpassing the limits of effective manual analysis traditionally performed by domain experts (Spurgeon et al. 2021). While recent strides in machine learning have significantly enhanced the processing of large and intricate datasets acquired through electron microscopy, the prevalent use of proprietary software packages for initial data collection poses a challenge. In many cases, these software packages act as a ‘black box’, constraining user functionality and hindering the output of data in a format that is conducive to seamless integration into machine learning models. This work addresses these challenges by adapting HyperSpy, an open-source Python library, for the analysis and quantification of raw energy dispersive spectroscopy (EDS) data acquired through STEM. The modified HyperSpy code successfully facilitates user-defined segmentation of the data, enabling the integration of atomic %, weight %, and raw EDS spectra for each segmented region into an existing few-shot machine learning model. While initial results reveal discrepancies in quantified atomic and weight percentages when compared to proprietary software, ongoing efforts aim to rectify this issue by refining the fit of the HyperSpy model to the EDS spectra. Overall, this research underscores the potential of open-source tools like HyperSpy to enhance the accessibility of analytical tools, fostering a transparent and user-friendly environment for seamlessly incorporating electron microscopy data into machine learning models.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Distribution-Level Phasor Measurement Units Application to Composite Load Model Validation

The paper presents the results of composite load model validation based on the distribution level micro- phasor measurement units (PMU) measurements. The actual micro-PMU measurements from the distribution feeders are collected by Lawrence Berkley National Laboratory (LBNL). The composite load model parameters are initially generated using the load model data tool developed by Pacific Northwest National Laboratory (PNNL). The generated load models are calibrated to match the performances with the micro-PMU measurements using disturbance records “play-in” capabilities available in a GE PSLF simulation package. A trial-and-error approach based on engineering judgement is proposed in this paper to benchmark the generated load model parameters and is implemented in the prototype of load model validation tool, which would be a supplement to the load model data tool.

Liu, Yuan↗

DOE OSTI2021

The Sonora Brown Dwarf Atmosphere and Evolution Models. I. Model Description and Application to Cloudless Atmospheres in Rainout Chemical Equilibrium

Here we present a new generation of substellar atmosphere and evolution models, appropriate for application to studies of L-, T-, and Y-type brown dwarfs and self-luminous extrasolar planets. The models describe the expected temperature-pressure profiles and emergent spectra of atmospheres in radiative-convective equilibrium with effective temperatures and gravities within the ranges 200 ≤ T eff ≤ 2400 K and $2.5\leqslant \mathrm{log}g\leqslant 5.5$. These ranges encompass masses from about 0.5 to 85 Jupiter masses for a set of metallicities ([M/H] = – 0.5 to + 0.5), C/O ratios (from 0.5 to 1.5 times that of solar), and ages. These models expand the diversity of model atmospheres currently available, notably to cooler effective temperatures and greater ranges in C/O. Notable improvements from past such models include updated opacities and atmospheric chemistry. Here we describe our modeling approach and present our initial tranche of models for cloudless, chemical equilibrium atmospheres. We compare the modeled spectra, photometry, and evolution to various data sets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Multiplicity dependence of $D$ and $J/\psi$ production in small collision systems

We discuss open heavy flavor (D-meson) and quarkonium (J/ψ) production in high multiplicity proton-proton (p+p) and proton-nucleus (p+A) collisions at the LHC in the impact parameter dependent saturation model. A key ingredient in our calculations is the fluctuations of the gluon saturation scale at large-x at each impact parameter, reflecting rare parton configurations inside the projectile and target. Such initial state fluctuations have been used to describe the multiplicity distribution of D-meson and J/ψ production yield at mid rapidity in small collision systems at the LHC. In these proceedings, we examine the rapidity dependence of J/ψ production and emphasize its importance in constraining initial state models of high multiplicity events in small systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗