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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 271 records · Page 15

Conditional Pseudo-Reversible Normalizing Flow for Surrogate Modeling in Quantifying Uncertainty Propagation

We introduce a conditional pseudo-reversible normalizing flow (PR-NF) that directly learns conditional probability distributions from noisy physical models to efficiently quantify both forward and inverse uncertainty propagation. Traditional surrogate modeling approaches approximate only the deterministic component of physical models, requiring separate noise characterization and computationally expensive sampling methods for inverse problems. Here, in this work, we develop the conditional PR-NF model to directly learn and efficiently generate samples from the conditional probability density functions (PDFs). The training process utilizes dataset consisting of input-output pairs without requiring prior knowledge about the noise and the function. Once trained, our model efficiently generates samples from conditional PDFs for any input within the training domain. Moreover, the pseudo-reversibility feature allows for the use of fully connected neural network architectures, which simplifies the implementation and enables theoretical analysis. We provide a rigorous convergence analysis of the conditional PR-NF model, showing its ability to converge to the target conditional PDF using the Kullback−Leibler divergence. To demonstrate the effectiveness of our method, we apply it to several benchmark tests and a real-world geologic carbon storage problem.

97 MATHEMATICS AND COMPUTING↗

Simulations of field emitters and multipacting in PIP-II Single Spoke Resonator Type-2

It has been found in benchmark tests that some Single Spoke Resonator Type-2 (SSR2) cavities have early field emission onset as well as strong multipacting barriers. A longstanding hypothesis is that field-emitted electrons in the high electric field accelerating gap can migrate and ignite multipacting bands in the low electric field regions of the cavity periphery. In this study, we use simulation techniques to examine multipacting behavior in SSR2 cavities from electrons seeded in common field emitter locations. Additionally, we investigated seed locations for areas in SSR2 cavities which may have poor coverage during high pressure water rinsing and compared the multipacting behavior.

43 PARTICLE ACCELERATORS↗

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗

Construction of Energy-Stable Galerkin Reduced Order Models

This report aims to unify several approaches for building stable projection-based reduced order models (ROMs). Attention is focused on linear time-invariant (LTI) systems. The model reduction procedure consists of two steps: the computation of a reduced basis, and the projection of the governing partial differential equations (PDEs) onto this reduced basis. Two kinds of reduced bases are considered: the proper orthog onal decomposition (POD) basis and the balanced truncation basis. The projection step of the model reduction can be done in two ways: via continuous projection or via discrete projection. First, an approach for building energy-stable Galerkin ROMs for linear hyperbolic or incompletely parabolic systems of PDEs using continuous projec tion is proposed. The idea is to apply to the set of PDEs a transformation induced by the Lyapunov function for the system, and to build the ROM in the transformed variables. The resulting ROM will be energy-stable for any choice of reduced basis. It is shown that, for many PDE systems, the desired transformation is induced by a special weighted L 2 inner product, termed the “symmetry inner product”. Atten tion is then turned to building energy-stable ROMs via discrete projection. A discrete counterpart of the continuous symmetry inner product, a weighted L 2 inner product termed the “Lyapunov inner product”, is derived. The weighting matrix that defines the Lyapunov inner product can be computed in a black-box fashion for a stable LTI system arising from the discretization of a system of PDEs in space. It is shown that a ROM constructed via discrete projection using the Lyapunov inner product will be energy-stable for any choice of reduced basis. Connections between the Lyapunov inner product and the inner product induced by the balanced truncation algorithm are made. Comparisons are also made between the symmetry inner product and the Lyapunov inner product. The performance of ROMs constructed using these inner products is evaluated on several benchmark test cases.

Kalashnikova, Irina↗

High Performance Iterative Tomography Reconstructions on GPU and Intel Xeon Phi Coprocessor (Final CRADA Report)

The objective of this project is to (1) implement an open source high performance software toolkit of representative iterative tomographic reconstruction algorithms executing on both GPU and coprocessor, (2) perform benchmark testing for associated applications and make the architecture recommendation with consideration of budget plan and programming capability, and (3) engage research publications on designing and developing new acceleration algorithms on the aforementioned HPC architectures.

97 MATHEMATICS AND COMPUTING↗

BIGHORN Computational Fluid Dynamics Theory, Methodology, and Code Verification & Validation Benchmark Problems

This document presents the theoretical background for a hybrid finite-element / finite-volume fluid flow solver, namely BIGHORN, based on the Multiphysics Object Oriented Simulation Environment (MOOSE) computational framework developed at the Idaho National Laboratory (INL). An overview of the numerical methods used in BIGHORN are discussed and followed by a presentation of the formulation details. The document begins with the governing equations for the compressible fluid flow, with an outline of the requisite constitutive relations. A second-order finite volume method used for solving the compressible fluid flow problems is presented next. A Pressure-Corrected Implicit Continuous-fluid Eulerian (PCICE) formulation for time integration is also presented. The multi-fluid formulation is being developed. Although multi-fluid is not fully-developed, BIGHORN has been designed to handle multi-fluid problems. Due to the flexibility in the underlying MOOSE framework, BIGHORN is quite extensible, and can accommodate both multi-species and multi-phase formulations. This document also presents a suite of verification & validation benchmark test problems for BIGHORN. The intent for this suite of problems is to provide baseline comparison data that demonstrates the performance of the BIGHORN solution methods on problems that vary in complexity from laminar to turbulent flows. Wherever possible, some form of solution verification has been attempted to identify sensitivities in the solution methods, and suggest best practices when using BIGHORN.

97 MATHEMATICS AND COMPUTING↗

Block-Parallel Data Analysis with DIY2

DIY2 is a programming model and runtime for block-parallel analytics on distributed-memory machines. Its main abstraction is block-structured data parallelism: data are decomposed into blocks; blocks are assigned to processing elements (processes or threads); computation is described as iterations over these blocks, and communication between blocks is defined by reusable patterns. By expressing computation in this general form, the DIY2 runtime is free to optimize the movement of blocks between slow and fast memories (disk and flash vs. DRAM) and to concurrently execute blocks residing in memory with multiple threads. This enables the same program to execute in-core, out-of-core, serial, parallel, single-threaded, multithreaded, or combinations thereof. This paper describes the implementation of the main features of the DIY2 programming model and optimizations to improve performance. DIY2 is evaluated on benchmark test cases to establish baseline performance for several common patterns and on larger complete analysis codes running on large-scale HPC machines.

97 MATHEMATICS AND COMPUTING↗

Application of Phase-Field Techniques to Hydraulically- and Deformation-Induced Fracture.

Phase-field techniques provide an alternative approach to fracture problems which mitigate some of the computational expense associated with tracking the crack interface and the coalescence of individual fractures. The technique is extended to apply to hydraulically driven fracture such as would occur during fracking or CO 2 sequestration. Additionally, the technique is applied to a stainless steel specimen used in the Sandia Fracture Challenge. It was found that the phase-field model performs very well, at least qualitatively, in both deformation-induced fracture and hydraulically-induced fracture, though spurious hourglassing modes were observed during coupled hydralically-induced fracture. Future work would include performing additional quantitative benchmark tests and updating the model as needed.

42 ENGINEERING↗

Theoretical development and first-principles analysis of strongly correlated systems

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

GALE 3.1 Verification Report

This report is documentation of the verification activities that have been performed on GALE-3.1 to ensure that the codes meet the requirements and specifications set forth by NRC and that the code meets its intended purpose. Additional benchmark tests for GALE-3.1 are documented in Appendix A of NUREG-0016, Revision 2 for GALE-BWR 3.1 and Appendix A of NUREG-0017, Revision 2 for GALE-PWR 3.1. These activities are done in accordance with the GALE Software Quality Assurance Plan (PNNL-24249) and the GALE Configuration Management & Maintenance Plan (PNNL-24250). These two plans meet the requirements set for by both PNNL software quality assurance requirements and the NRC’s Software Quality Assurance Program and Guidelines (NUREG/BR-0167). The verification activities are documented to conform to Level 2 requirements of NUREG/BR-0167. Verifications were performed for both GALE-3.1 BWR and GALE-3.1 PWR Codes. The GALE 3.1 BWR and PWR codes are computerized mathematical models for calculating the releases of radioactive material in gaseous and liquid effluents. These computer codes are tools which can be used to determine conformance with the requirements of Appendix I to Title 10, Part 50 of the Code of Federal Regulations (10 CFR 50).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Error Analysis of the Thornado Supernova Simulation Code

The iron core collapse of a supernova throws 1.5 solar masses at speeds up to 35% the speed of light into a space with radius 50km, which creates a high density environment capable of generating neutrinos, producing gravitational waves, and driving chemical evolution of matter past iron. By designing a simulation of the process, we can better understand the origins and properties of these rare phenomena which are not seen anywhere else in the universe. Typically, supernovas are simulated with a finite volume method, but we want to incorporate a Nodal Discontinuous Galerkin Method to better utilize high performance computing because the DG method allows us to increase precision without increasing the number of computational elements. This project focuses on the fluid dynamics during collapse and the resulting shockwaves. To understand this, we improved on an existing simulation by comparing benchmark tests against published and theoretical results to identify and correct sources of error. The DG Method creates discontinuous functions across computational elements by solving the Euler fluid equations computed over Runge-Kutta time steps. The DG method allows for discontinuous functions to be built from polynomials defined in individual elements; however, it can lead to unphysical oscillation near discontinuities. We apply the characteristic slope limiter to reduce these affects, but when applied globally it leads to a 1% increase in absolute error. By introducing a Trouble Cell Indicator, which marks certain fluid elements based on the rate of change of observables, we can constrain the limiter to elements near shocks and manage the resulting absolute error. By constraining the limiter to discontinuous regions, we can remove what we know will be unrealistic without impacting naturally occurring oscillations.

79 ASTRONOMY AND ASTROPHYSICS↗

Preliminary Study on the Suitability of a Second-Order Reconstructed Discontinuous Galerkin Method for RELAP-7 Thermal-Hydraulic Modeling

This document presents a preliminary study on the suitability of a second-order reconstructed discontinuous Galerkin (rDG) method for RELAP-7 thermal-hydraulic modeling. The document begins with a brief description of the governing equations for compressible, two-phase vapor and liquid flow, with a presentation of the seven-equation formulation details. A comparative study between the second-order rDG method and the RELAP-7's finite element method (FEM) with a entropy viscosity method (EVM) based numerical stabilization scheme (namely FEM-EVM) over a series of benchmark test problems is demonstrated. The intent for this suite of test problems is to provide baseline comparison data that demonstrate the performance of 1) the rDG solution and 2) the RELAP-7's FEM-EVM solution (with RELAP-7 code version dated August 15, 2017), on problems from single- to specific, limited two-phase flows. For all the test problems in this document, the rDG solutions were obtained with a second-order, two-step, explicit strong stability preserving Runge-Kutta time integration method. The computational results clearly indicate that the performance of the rDG method is superior to that of the RELAP-7's FEM-EVM method in all the test problems presented. Therefore, as far as the test problems in this document are considered, the second-order rDG method is recommended as an improved solution method option for RELAP-7.

97 MATHEMATICS AND COMPUTING↗

Development of a characterization methodology for post-irradiation examination of miniature fuel specimens

The miniature fuel (MiniFuel) irradiation experimental design at Oak Ridge National Laboratory (ORNL) enables benchmark testing and separate effects testing of novel fuel types in the High Flux Isotope Reactor (HFIR) in support of the Advanced Fuels Campaign (AFC). The first round of MiniFuel sub-capsules will be available for post-irradiation examination at the end of 2018. This report establishes the procedure for disassembly, fuel retrieval, post-irradiation analysis of the fission product behavior (fission gas release and fuel swelling), and microstructural characterization of the irradiated MiniFuel specimens. All methods were tested and validated out-of-cell and are ready to be implemented in-cell for use on the first set of irradiated MiniFuel specimens. The path forward regarding further characterization techniques is presented, which will involve analyzing other specimen geometries using the methods presented in this report and expanding the post-irradiation analysis of MiniFuel specimens to include additional properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Measuring Heat Transfer Coefficients for Supercritical Carbon Dioxide Cycle Recuperators

This paper describes the measurement of convective heat transfer coefficients and friction factors for sCO 2 flowing in pin-fin patterned pipes at the US DoE’s National Energy Technology Laboratory (NETL) in Morgantown, WV. The measurement procedures were validated by conducting benchmark tests with smooth stainless-steel tube and comparing the results with published correlations for Nusselt number (𝑁𝑢) and friction factor. Over Reynolds numbers (Re D ) ranging from 5×104 to 2.5×105 , measured 𝑁𝑢 was within 5% of the Dittus-Boelter correlation and measured friction factors were within 5% of the McAdams correlation for smooth tube flow.

42 ENGINEERING↗

Proposal for New Plant Controller and Electrical Controller

This is the first revision of this memo capturing in more detail some items discussed at the last WECC MVS meeting in January, 2022 during the REMWG part of the meeting. The items here are presented for further enhancements in the electrical controls model and plant controller model (specifically for hybrid-plants or plants with multiple aggregated inverter-based generation models). These will need to be discussed and refined, and then implemented for benchmark testing and final approval.

42 ENGINEERING↗

Bottom-up design of actinide materials from molecular clusters: Demonstration of a general-purpose simulation capability leveraging machine-learned atomic potentials

Actinide thin-film coatings such as uranium dioxide (UO 2 ) play an important role in nuclear reactors and other mission-relevant applications, but realization of their potential requires a deep fundamental understanding of the chemical vapor deposition (CVD) processes used for their growth. The slow experimental progress can be attributed, in part, to the standard safety guidelines associated with handling uranium byproducts, which are often corrosive, toxic, and radioactive. Accurate simulation techniques, when used in concert with experiment, can improve laboratory safety, material durability, and deliverable timeframes. However, state-of-the-art computational methods are either insufficiently accurate or intractably expensive. To remedy this situation, in this project we suggested a machine-learning (ML) accelerated workflow for simulating molecular clustering toward deposition. As a benchmark test case, we considered molecular clustering in steam and assessed independent components of our workflow by comparing with measured thermodynamic properties of water. After analyzing each component individually and finding no fundamental barrier to realization of the workflow, we attempted to integrate the ML component, a Sandia-developed tool called FitSNAP. As this was the first application of FitSNAP to atoms and molecules in the gas phase at Sandia, the method required more fitting data than was originally anticipated. Systematic improvements were made by including in the fit data diatomic potentials, molecular single-bond-breaking curves, and symmetry-constrained intermolecular potentials. We concluded that our strategy provides a feasible pathway toward modeling CVD and related processes, but that extensive training data must be generated before it can be of practical use.

36 MATERIALS SCIENCE↗

Euler equations and the Sod shock tube problem

The Euler equations are a subset of the magnetohydrodynamic (MHD) equations in the infinitely collisional, unmagnetized limit. MHD modeling is central to many areas of plasma physics, ranging from low-temperature glow discharges to inertial confinement fusion. An important aspect of the Euler equations is their ability to describe states with discontinuities, such as shock waves. A standard benchmark test for numerical implementation of the Euler equations is the Sod shock tube. In this test, the system is initialized at rest with a pressure and density discontinuity, which results in a shock wave traveling into the low-pressure region and a rarefaction wave traveling into the high-pressure region. Starting with the presentation of the Euler equations, a numerical algorithm is presented here to solve these equations in one dimension. This is followed by an overview of the Sod shock tube problem that includes the precise initial setup and the analytic solution. Finally, the analytic solution is compared with results from numerical simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Efficient and Accurate Pre-Inversion of Equation of State Data

In this report, we evaluate the trade-offs between accuracy and performance in three equation of state interpola- tion strategies- EOSPAC, SpinerEOSDependsRhoT, and SpinerEOSDependsRhoSie-using SESAME tabular data. We also investigate ways to reduce nonlinearity in the data through invertible transformations within the SpinerEOS- DependsRhoSie class with the goal of impacting interpolation accuracy. We include a variety of benchmarking tests that vary the grid densities and how memory is accessed.

36 MATERIALS SCIENCE↗