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DOE OSTI2023

zPerf: A Statistical Gray-Box Approach to Performance Modeling and Extrapolation for Scientific Lossy Compression

With the scaling up of simulation-based scientific discovery on high-performance computing systems, the disparity between compute and I/O has increased, forcing domain scientists to save only a small amount of simulation data to persistent storage. This can result in the loss of essential physics fields that are needed for data analysis. While error-bounded lossy compression has made tremendous progress in bridging the gap between compute and I/O, the lack of understanding of compression performance remains a key hurdle to its wide adoption. Here, in this work, we present zPerf, a statistical gray-box performance modeling approach for scientific lossy compression. Our contributions are threefold: 1) We develop zPerf to estimate the performance of lossy compression techniques, based on in-depth understanding and statistical modeling for data features and core compression metrics; 2) We demonstrate the in-detailed implementation of zPerf using two case studies, where we derive the performance modeling for SZ and ZFP, two leading lossy compressors; 3) We evaluate the effectiveness of zPerf on real-world datasets across various domains. Based on the evaluation, we demonstrate the efficacy of the zPerf performance model; 4) We further discuss three case studies where zPerf is applied to extrapolate the compression ratio of SZ and ZFP with alternative encoding schemes as well as ZFP with an alternative transform scheme. Through the case studies, we demonstrate the potential of zPerf for exploring the design space of lossy compression, which has hardly been studied in the literature.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1985

Investigation of seismicity and related effects at NASA Ames-Dryden Flight Research Facility, Computer Center, Edwards, California

This report discusses a geological and seismological investigation of the NASA Ames-Dryden Flight Research Facility site at Edwards, California. Results are presented as seismic design criteria, with design values of the pertinent ground motion parameters, probability of recurrence, and recommended analogous time-history accelerograms with their corresponding spectra. The recommendations apply specifically to the Dryden site and should not be extrapolated to other sites with varying foundation and geologic conditions or different seismic environments.

Cousineau, R. D.↗

NASA NTRS1999

Low Sonic Boom Design Activities at Boeing

Low sonic boom studies have continued during the last year with the goal of exploring the ability of practical airplane designs to achieve significantly reduced sonic boom-loudness with reasonable performance penalties. At the 1993 Sonic Boom Workshop, improvements to the low-boom design methods were described and early results of two low-boom configurations -935 and -936) were presented. Now that the low boom design methods are reasonably mature, recent design activities have broadened somewhat to explore refinements to the -935 and -936 designs. In this paper the results are reported of a detailed systems study and performance sizing of the -935 (Hybrid sonic boom waveform) and the -936 (Flat-top waveform). This analysis included a second design cycle for reduced cruise drag and balance considerations. Another design study was of a small-wing version of the -935. Finally, some preliminary results of the recent LARC UPWT test of the -935 configuration are given, along with a proposed alternative method for extrapolating wind tunnel pressure signatures to the ground. The various configurations studied is also summarized. The topics covered by this paper are as follows: Systems study results of the Baseline -939 and low boom configurations -935 and -936, Small wing derivative of the -935, Wind tunnel test results of the -935, Test-derived F-function and propagation to the ground, and Future considerations (boom-softened baseline, overwater issues, and operations).

Haglund, George T.↗

DOE OSTI2025

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

This paper describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to develop a new method to relate film cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. This paper presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained, and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This paper is relevant to conjugate test rigs that can measure the hot surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced gas turbines↗

DOE OSTI2022

Time-dependent THMC properties and microstructural evolution of damaged rocks in excavation damage zone

Modeling coupled thermo-hydro-mechanical-chemical (THMC) processes in host rocks near high-level nuclear waste (HLW) repositories at various time scales is an extremely challenging task. The current study integrates experimental, theoretical, and numerical methods in assessing the evolution of excavation damage zone (EDZ) over time and its implication on the long-term migration of hazardous species. Argillite and rock salt and are the focus of this study. The first part of the report presents a novel time-dependent directional microcrack damage theory for generic brittle rocks. It features detailed statistical description of the microcracks within a damaged solid, permitting a direct upscaling of microscale processes such as crack growth kinetics, crack closure/opening, sliding friction to explain the macroscopic creep, nonlinear elasticity, shear dilation, and loading-unloading hysteresis. This provides a basic platform for describing the anisotropic mechanical and transport properties of damaged rocks during excavation and subsequent THMC loadings. The model is validated and numerically implemented to Finite Element (FE) package ABAQUS through the user-defined material (UMAT) interface and have demonstrated great potential in resolving the time-dependent and anisotropic evolution of damage in the EDZ. The second part of the report presents a multi-scale experimental effort in characterizing the thermal, hydraulic, and mechanical properties of Mancos shale and Avery Island salt. For the Mancos shale, triaxial compression tests are performed at different confining pressures and temperatures to probe its thermomechanical properties relevant to HLW repositories. The obtained stress-strain data are interpreted using the proposed directional damage theory. Post-test specimens are subjected to gas permeability tests to reveal the correlation between permeability and the degree of microcracking. At microscale, temperature-controlled nanoindentation tests are performed and found a linear correlation between fracture toughness and elastic modulus from 25°C to 300°C. For Avery Island salt, we have designed and manufactured a novel relative-humidity controlled uniaxial creep device. Long-term creep tests at low stresses (< 5 MPa) are performed at different levels of relative humidity (RH). Besides confirming the much higher creep rates as one would expect through extrapolating the high-stress creep data, the results reveal that the steady-state creep rate of rock salt is strongly dependent on the ambient RH, an aspect that is often neglected in the literature. Both behaviors can be attributed to the pressure-solution creep mechanism which dominates at low stress and high RH levels. The third part of the report explores a set of numerical strategies in modeling the THMC behavior of porous geomaterials. A fully implicit, monolithic FE solution that can flexibly interface with different material models and coupling mechanisms for THMC problems is developed and verified through the ABAQUS user-defined element (UEL) interface. The scheme is used to study the THM response of a hypothetical HLW storage site with reference to an existing in-situ heater test. Strategies for integrating the UEL and the microcrack UMAT are suggested. Another numerical endeavor of this study is to implement a higher-order asymptotic homogenization method to account for the heterogeneous porous structures. The same method is then extended to perform microstructure-informed thermo-mechanical modeling of generalized continua. The above outcomes of this project provide a strong thrust towards enhancing the fundamental understanding and modeling capability of the long-term evolution of host rocks in EDZ, thus helping achieve the design goal of 1-million-year isolation of high-level nuclear wastes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids

Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although configuration interaction or complete active space (CAS) methods are very accurate and computationally feasible for many systems, they are not optimal for application to solids. SHDMC is accurate and designed for application to solids, so developing SHDMC based active space selection algorithms is a worthy endeavor. Here, we present and compare active space selection algorithms that are designed for use in conjunction with SHDMC, without relying on external approaches. For benchmarking, we calculated the ground state energy of a small unit cell of graphene and compared the results with a complete basis set extrapolated selected CI and a reference SHDMC trajectory. We found that systematically expanding the active space using an “auto-branching” algorithm optimally balances accuracy with computational practicality. To the best of our knowledge, this is the first work that demonstrates completely self-contained DMC-based active space selection algorithms that do not depend on external methods for determinant selection.

Spanedda, Nicole [ORNL]↗

DOE OSTI2024

Latent Pitfalls in Microstructure-Based Modeling for Thermally Aged 9Cr-1Mo-V Steel (Grade 91)

A case study was conducted on a mechanistic model development that predicted tensile strength deterioration with thermal aging of 9Cr-1Mo-V steel in supporting the 60-year design life expected for advanced nuclear reactors. For property prediction beyond practical testing times, mechanistic modeling is highly desired, as it taps into the physics of structure–property relationships and therefore can generate reliable results for extrapolation. Meanwhile, as mechanistic models are often complicated, reflecting the intricacy of microstructure and strengthening mechanisms, pitfalls that are difficult to detect often exist. Here, this paper discusses latent pitfalls that are common in mechanistic modeling or specific in this 9Cr-1Mo-V case development through using the American Society of Mechanical Engineers verification and validation in computational solid mechanics (ASME V&V 10) standard for evaluating credibility of modeling in materials engineering. Suggestions are also made for enhancing reliability of microstructure-based modeling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

In the pursuit of more efficient gas turbines, film cooling is a critical technology. This article describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to relate film-cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. Here, this article presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film-cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This article is relevant to conjugate test rigs that can measure the hot-surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced turbines↗

NASA NTRS1999

OVERGRID: A Unified Overset Grid Generation Graphical Interface

This paper presents a unified graphical interface and gridding strategy for performing overset grid generation. The interface called OVERGRID has been specifically designed to follow an efficient overset gridding strategy, and contains general grid manipulation capabilities as well as modules that are specifically suited for overset grids. General grid utilities include functions for grid redistribution, smoothing, concatenation, extraction, extrapolation, projection, and many others. Modules specially tailored for overset grids include a seam curve extractor, hyperbolic and algebraic surface grid generators, a hyperbolic volume grid generator, and a Cartesian box grid generator, Grid visualization is achieved using OpenGL while widgets are constructed with Tcl/Tk. The software is portable between various platforms from UNIX workstations to personal computers.

Chan, William M.↗

NASA NTRS1990

O2 reduction at the IFC orbiter fuel cell O2 electrode

O2 reduction Tafel data were obtained for the IFC Orbiter fuel cell O2 electrode (Au-10 percent Pt catalyst) at temperatures between 24 and 81 C. BET measurements gave an electrode surface area of about 2040 sq cm per sq cm of geometric area. The Tafel data could be fitted to three straight line regions. For current densities less than 0.001 A/sq cm, the slope was essentially independent of temperature with a value of about 0.032 V/decade. Above 0.001 A/sq cm, the two regions, designated in the present study as the 0.04 and 0.12 V/decate regions, were temperature dependent. The apparent energies of activation for these two regions were about 9.3 and 6.5 kcal/mol, respectively. Tafel data (1 atmosphere O2) were extrapolated to 120 C for predicting changes in overpotential with increasing temperature. A mechanism is presented for O2 reduction.

Fielder, William L.↗

DOE OSTI2025

Advancing quantum simulations of the nuclear shell model with Gray-code–based resource-efficient protocols

Background: Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei are one such case with high demand for resources, as the size of the Hilbert space grows exponentially with the number of particles involved. Quantum algorithms are being developed to overcome these challenges and advance such calculations. Purpose: To develop quantum circuits for the nuclear shell-model, leveraging the capabilities of noisy intermediate-scale quantum (NISQ) devices. Here, we aim to minimize resource requirements (specifically in terms of qubits and gates) and strive to reduce the impact of noise by employing relevant mitigation techniques. Methods: We achieve noise resilience by designing an optimized Ansatz for the variational quantum eigensolver (VQE) based on Givens rotations and incorporating qubit-ADAPT-VQE in combination with variational quantum deflation (VQD) to compute ground and excited states, incorporating the zero-noise extrapolation mitigation technique. Furthermore, the qubit requirements are significantly reduced by mapping the basis states to qubits using Gray-code encoding and generalizing transformations of fermionic operators to efficiently represent many-body states. Results: By employing the resource-efficient protocols, we achieve the ground and excited state energy levels of 38 Ar and 6 Li with better accuracy. These energy levels are presented for noiseless simulations, noisy conditions, and after applying noise mitigation techniques. Results are compared for Jordan-Wigner and Gray-code encoding using VQE, qubit-ADAPT-VQE, and VQD. Conclusions: Our work highlights the potential of resource-efficient protocols to leverage the full potential of NISQ devices in scaling the nuclear shell model calculations, offering a pathway toward more complex quantum simulations in nuclear physics. This approach establishes a framework for studying other nuclear systems with improved quantum resource efficiency, marking a significant advancement in applying quantum computing to realistic nuclear physics applications.

Physics - Nuclear physics and radiation physics↗

NASA NTRS1983

A computer program for estimating the aerodynamic characteristics of NACA 16-series airfoils

A computer program written in a table ""look-up'' format, is presented which provides a comprehensive data base on NACA 16-series airfoils. The geometry covered is limited to cambers for a design-lift coefficient from 0.0 to 0.7 and thickness ratios from 4 to 21%. The data include Mach numbers from 0.3 to 1.6, angles of attack from -4 to 8 degrees, and lift coefficients from 0.0 to 0.8. Extrapolation is used to obtain data from Mach numbers, angles of attack, and lift coefficients beyond those for which data are available. A routine to adjust the lift and drag coefficients beyond stall is included. The uses and limitations of the program are also discussed.

Maksymiuk, C. M.↗

NASA NTRS1984

Shuttle flight data analysis

As the STS moves into routine operations, the direction of the work is shifting to an in-depth assessment of performance and its impact on the design and development of a future generation of vehicles. Particular emphasis is placed on providing an accurate physical explanation of anomalies, assessing the quality of simulation provided by the ground test facilities utilized, understanding the ground to flight extrapolation procedures, and the limitations of theoretical prediction techniques. The results are expected to provide direction and focus for future research and technology programs to enable substantial technological improvements in the next generation vehicles. The recent approval of the Orbital Experiments (OEX) Program's Shuttle Infrared Leeside Temperature Sensing (SILTS), Shuttle Entry Air Data System (SEADS), and Shuttle Upper Atmospheric Mass Spectrometer (SUMS) experiments to be integrated for flight on OV-102 in late 1985 is a firm indication of a strong commitment to a continuing and vigorous program in shuttle flight data analysis.

Walberg, G. D.↗

DOE OSTI2025

Simulations of edge and SOL turbulence in diverted negative and positive triangularity plasmas

Optimizing the performance of magnetic confinement fusion devices is critical to achieving an attractive fusion reactor design. Negative triangularity (NT) scenarios have been shown to achieve excellent levels of energy confinement, while avoiding edge localized modes. Modeling turbulent transport in the edge and SOL is key in understanding the impact of NT on turbulence and extrapolating the results to future devices and regimes. Previous gyrokinetic turbulence studies have reported beneficial effects of NT across a broad range of parameters. However, most simulations have focused on the inner plasma region, neglecting the impact of NT on the outermost edge. In this work, we investigate the effect of NT in edge and scrape-off layer simulations, including the magnetic X-point and separatrix. For the first time, we employ a multi-fidelity approach, combining global, non-linear gyrokinetic simulations with drift-reduced fluid simulations, to gain a deeper understanding of the underlying physics at play. First-principles simulations using the GENE-X code demonstrate that in comparable NT and PT geometries, similar profiles are achieved, while the turbulent heat flux is reduced by more than 50% in NT. Comparisons with results from the drift-reduced fluid turbulence code GRILLIX suggest that the turbulence is driven by trapped electron modes. The parallel heat flux width on the divertor targets is reduced in NT, primarily due to a lower spreading factor S.

GENE-X↗

DOE OSTI2021

The challenges of beam polarization and keV-scale centre-of-mass energy calibration at the FCC-ee

The capability to determine the FCC-ee centre-of-mass energies (ECM) at the ppm level using resonant depolarization of the beams is essential for the Z line shape measurements, the W mass and the possible observation of the Higgs boson s-channel production. A first analysis (Blondel A et al Polarization and centre-of-mass energy calibration at FCC-ee. demonstrated the feasibility of this programme, conditional to careful preparation and a number of further developments. The existing simulation codes must be unified; the analysis and design of the instrumentation must be developed; and a detailed planning must be developed for the simultaneous and coordinated operation of the accelerator, of the continuous polarization and depolarization measurements, and of the beam monitoring devices, ensuring a precise extrapolation from beam energies to centre-of-mass energy and energy spread.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

A Guideline for the Assessment of Uniaxial Creep and Creep-Fatigue Data and Models

Of primary concern to FE practitioners is a determination of which constitutive models are the “best”, capable of reproducing the mechanisms expected in an intended design accurately; as well as what experimental datasets are proper or “best” to use for fitting the constitutive parameters needed for the model(s) of interest. In addition, the inherent uncertainty in experiments and the repeatability and stability of extrapolations (for long-lived FE components) is a major concern. The goal of this project is to develop a guideline for the assessment of uniaxial creep and creep-fatigue data and models. The research objectives are RO1) develop an aggregated database of creep and creep-fatigue data for P91 steel and 316 stainless steel and perform a systematic assessment of the uncertainty and integrity of the datasets. RO2) employ the database to benchmark existing creep and creep-fatigue models to evaluate the model’s ability to predict standard and nonstandard boundary conditions.

20 FOSSIL-FUELED POWER PLANTS↗

NASA NTRS1976

An evaluation of the method for determining the Whitham F-function using distributions of downwash and sidewash angles

The method of computing the Whitham F function using distributions of downwash and sidewash angles was evaluated with two different models. F functions which were calculated for a half angle cone cylinder at M infinites = 2.01, using theoretically and experimentally derived flow angles, show that the method is sensitive to small inaccuracies in the measured flow angles. An oblique wing transport model was tested at 0 deg angle of attack at M infinitely = 2.01. In this test, two different probes were used at two different distances from the model. The pressure signature derived from the F function was extrapolated and compared to the pressure signature measured at the distance of 0.87 body lengths with the static pressure probe. The agreement between the two pressure signatures was poor due to the many inaccuracies involved in using a probe designed to measure flow angularity.

Mendoza, J. P.↗

DOE OSTI2023

Design Criteria for High-Gradient Radio-Frequency Linacs

This article will review methods used at the SLAC National Accelerator Laboratory and other world accelerator laboratories to design high-gradient normal conducting accelerating structures. A quest for compact radio-frequency linacs fueled decades of studies toward a higher accelerating gradient. A major phenomena limiting the increase of the gradient is vacuum radio-frequency breakdown; therefore, this paper will address the breakdown physics and discuss approaches that reduce the breakdown probability. This discussion will cover both the electrical design and fabrication technology of the accelerating structures to achieve practical operating accelerating gradients in excess of 100 MV/m. Most of the data described here were obtained during the development of 11 GHz linacs for electron–positron linear colliders, so extrapolation of the results to other frequencies should be performed cautiously.

Dolgashev, Valery A. (ORCID:0000000166715402)↗