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NASA NTRS1986

Future requirements of wind tunnels for Computational Fluid Dynamics code verification

The role of experiment in the development of Computational Fluid Dynamics (CFD) for external aerodynamic flow-field prediction is discussed. Requirements for code verification from two sources pacing the development of CFD are described: (1) the need for developing adequate flow modeling, and (2) the need for establishing confidence in the use of CFD for predicting complex flows. The type of data needed to meet these needs differs in detail and scope and leads to definite wind tunnel requirements. Recent examples of testing to assess and develop turbulence models, and to verify code development are used to establish future requirements of wind tunnel testing for CFD verification.

Marvin, J. G.↗

DOE OSTI2023

Quantitative proton radiography and shadowgraphy for arbitrary intensities

Charged-particle radiography and shadowgraphy data can be directly inverted to obtain a line-integrated transverse Lorentz force or a line-integrated transverse refractive index gradient if intensity modulations due to scattering and absorption are negligible, and angular deflections are small. We develop a new direct-inversion algorithm based on plasma physics and compare it to a new Monge–Ampère code and an existing power diagram code. The measured or source intensity is represented by electrons subject to drag, and the other intensity by fixed ions. The decrease in kinetic plus electrostatic energy determines convergence. The displacement of the electrons from their initial to their equilibrium positions determines the line-integrated force or refractive index gradient. We have implemented two approaches: PIC (particle in cell) and Lagrangian fluid, in 1-D and 2-D. The PIC code works for arbitrary intensities, can work efficiently in parallel, and can make use of existing codes. The Lagrangian code requires less memory and is faster than the PIC code without massively parallel processing, but fails in 2-D for large intensity modulations. The Monge–Ampère code is by far the fastest in 2-D, without massively parallel processing, but fails for intensities with large voids, high contrast ratios and large deflections across the boundaries, and could not obtain the degree of convergence possible with the PIC code. As a result, the power diagram code was by far the slowest and most memory intensive, and failed for large peaks in the measured intensity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Benchmark probabilistic solar forecasts: Characteristics and recommendations

We illustrate and compare commonly used benchmark, or reference, methods for probabilistic solar forecasting that researchers use to measure the performance of their proposed techniques. A thorough review of the literature indicates wide variation in the benchmarks implemented in probabilistic solar forecast studies. To promote consistent and sensible methodological comparisons, we implement and compare ten variants from six common benchmark classes at two temporal scales: intra-hourly forecasts and hourly resolution forecasts. Using open-source Surface Radiation Budget Network (SURFRAD) data from 2018, these benchmark methods are compared using proper probabilistic metrics and common diagnostic tools. Practical implementation issues, such as the impact of missing data and applicability for operational forecasting, are also discussed. Furthermore, we make recommendations for practitioners on the appropriate selection of benchmark methods to properly showcase state-of-the-art improvements in forecast reliability and sharpness. All code and open-source data are available on Github for reproducibility and for other researchers to apply the same benchmark methods to their own data.

14 SOLAR ENERGY↗

DOE OSTI2020

Subcritical Multiplication with a Fixed Source

In a subcritical, multiplying medium, the system multiplication describes the expected total number of neutrons created by a single source neutron. Subcriticality plays a large role in criticality safety and thus it is vital for the subcritical multiplication factor be accurate, especially as a system approaches criticality. This work examines the accuracy of calculating the system multiplication using the MCNP6.2 ® k-eigenvalue power iteration (KCODE) method when a fixed-point source is present in a multiplying medium, for near critical systems. This work compares the standard approach for calculating system multiplication, using the fixed-source calculational approach, to a new, single k-eigenvalue power iteration approach that incorporates a fixed-source component and a fission-source component into a single calculation. For the remainder of this paper, some theoretical background and numerical results for an approximate k eigenvalue approach, an accurate fixed-source approach and a new and more accurate k-eigenvalue approach to computing system multiplication are provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

Steady-State Gyrokinetics Transport Code (SSGKT), A Scientific Application Partnership with the Framework Application for Core-Edge Transport Simulations, Final Report

This project initiated the development of TGYRO - a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale GYRO turbulence simulations into a framework for practical multi-scale simulation of conventional tokamaks as well as future reactors. Using a lightweight master transport code, multiple independent (each massively parallel) gyrokinetic simulations are coordinated. The capability to evolve profiles using the TGLF model was also added to TGYRO and represents a more typical use-case for TGYRO. The goal of the project was to develop a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale gyrokinetic turbulence simulations into a framework for practical multi-scale simulation of a burning plasma core ? the International Thermonuclear Experimental Reactor (ITER) in particular. This multi-scale simulation capability will be used to predict the performance (the fusion energy gain, Q) given the H-mode pedestal temperature and density. At present, projections of this type rely on transport models like GLF23, which are based on rather approximate fits to the results of linear and nonlinear simulations. Our goal is to make these performance projections with precise nonlinear gyrokinetic simulations. The method of approach is to use a lightweight master transport code to coordinate multiple independent (each massively parallel) gyrokinetic simulations using the GYRO code. This project targets the practical multi-scale simulation of a reactor core plasma in order to predict the core temperature and density profiles given the H-mode pedestal temperature and density. A master transport code will provide feedback to O(16) independent gyrokinetic simulations (each massively parallel). A successful feedback scheme offers a novel approach to predictive modeling of an important national and international problem. Success in this area of fusion simulations will allow US scientists to direct the research path of ITER over the next two decades. The design of an efficient feedback algorithm is a serious numerical challenge. Although the power source and transport balance coding in the master are standard, it is nontrivial to design a feedback loop that can cope with outputs that are both intermittent and extremely expensive. A prototypical feedback scheme has already been successfully demonstrated for a single global GYRO simulation, although the robustness and efficiency are likely far from optimal. Once the transport feedback scheme is perfected, it could, in principle, be embedded into any of the more elaborate transport codes (ONETWO, TRANSP, and CORSICA), or adopted by other FSP-related multi-scale projects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

SU-G-JeP3-10: Update On a Real-Time Treatment Guidance System Using An IR Navigation System for Pleural PDT

Purpose: Photodynamic therapy (PDT) is used in conjunction with surgical debulking of tumorous tissue during treatment for pleural mesothelioma. One of the key components of effective PDT is uniform light distribution. Currently, light is monitored with 8 isotropic light detectors that are placed at specific locations inside the pleural cavity. A tracking system with real-time feedback software can be utilized to improve the uniformity of light in addition to the existing detectors. Methods: An infrared (IR) tracking camera is used to monitor the movement of the light source. The same system determines the pleural geometry of the treatment area. Software upgrades allow visualization of the pleural cavity as a two-dimensional volume. The treatment delivery wand was upgraded for ease of light delivery while incorporating the IR system. Isotropic detector locations are also displayed. Data from the tracking system is used to calculate the light fluence rate delivered. This data is also compared with in vivo data collected via the isotropic detectors. Furthermore, treatment volume information will be used to form light dose volume histograms of the pleural cavity. Results: In a phantom study, the light distribution was improved by using real-time guidance compared to the distribution when using detectors without guidance. With the tracking system, 2D data can be collected regarding light fluence rather than just the 8 discrete locations inside the pleural cavity. Light fluence distribution on the entire cavity can be calculated at every time in the treatment. Conclusion: The IR camera has been used successfully during pleural PDT patient treatment to track the motion of the light source and provide real-time display of 2D light fluence. It is possible to use the feedback system to deliver a more uniform dose of light throughout the pleural cavity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

PeleLMeX: an AMR Low Mach Number Reactive Flow Simulation Code without level sub-cycling

PeleLMeX simulates chemically reacting low Mach number flows with block-structured adaptive mesh refinement (AMR). The code is built upon the AMReX library, which provides the underlying data structures and tools to manage and operate on them across massively parallel computing architectures. PeleLMeX algorithmic features are inherited from its predecessor PeleLM but key improvements allow representation of more complex physical processes. Together with its compressible flow counterpart PeleC, the thermo-chemistry library PelePhysics and the multi-physics library PeleMP, it forms the Pele suite of open-source reactive flow simulation codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Covariance Structure of Pu Isotopic Compositions Obtained Using FRAM 5.2

In the nondestructive assay of special nuclear materials, isotopic determination based on the analysis of high-purity Ge high-resolution gamma-ray spectra plays a pivotal role. The isotopic results, which are based on a relative measurement of peak intensities, are used to interpret data acquired using quantitative (mass) nondestructive assay methods. In the case of plutonium measurements, this includes both passive and active neutron techniques, and also calorimetry (heat). Historically, precision estimates on the Pu- isotopic composition have been generated, on a case-by-case basis, by least squares fitting algorithms embedded in the analysis codes, but all other sources of uncertainty have generally been estimated using a top-down approach by item category. A largely neglected consideration is the covariance between the reported abundances and derived quantities – notably Pu-239-effective mass, Pu-240-effective mass and specific thermal power. In this work we study the covariance structure by statistically evaluating repeat spectrum measurements of two known low burn-up heavily filtered Pu items reduced using the spectrum analysis code FRAM 5.2 and alternate standard parameter sets. For routine measurements, however, only a single spectrum from an item will typically be acquired. We therefore discuss how to generate the sought after covariance information from an individual spectrum by spectrum re-sampling, an approach which could be added to provide item specific reports, and compare the two approaches to test its reliability.

Croft, Stephen↗

DOE OSTI2016

DNS Study of Supercritical CO{sub 2} Flow Using Spectral Element Code Nek5000

The study of supercritical CO{sub 2} (s-CO{sub 2}) heat transfer has become popular in recent decades. The driving factor is the growing interest of using s-CO{sub 2} in future power conversion cycles. The supercritical CO{sub 2} Brayton cycle has gained the most focus for its high efficiency, compact design, economics, etc, . In this cycle, heat exchangers are used to heat up or cool down CO{sub 2}. Thus, the heat transfer characteristics of s-CO{sub 2} need to be well understood for heat exchanger design. In this research, we use the open-source spectral-element code Nek5000, developed by Argonne National Laboratory, to perform a direct numerical simulation (DNS) for s-CO{sub 2} flow through a straight heated tube. The pioneering paper by Bae et al. is used to validate the results from the Nek5000 simulation. (authors)

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2013

THE SUPERNOVA THAT DESTROYED A PROTOGALAXY: PROMPT CHEMICAL ENRICHMENT AND SUPERMASSIVE BLACK HOLE GROWTH

The first primitive galaxies formed from accretion and mergers by z {approx} 15, and were primarily responsible for cosmological reionization and the chemical enrichment of the early cosmos. But a few of these galaxies may have formed in the presence of strong Lyman-Werner UV fluxes that sterilized them of H{sub 2}, preventing them from forming stars or expelling heavy elements into the intergalactic medium prior to assembly. At masses of 10{sup 8} M{sub Sun} and virial temperatures of 10{sup 4} K, these halos began to rapidly cool by atomic lines, perhaps forming 10{sup 4}-10{sup 6} M{sub Sun} Pop III stars and, later, the seeds of supermassive black holes. We have modeled the explosion of a supermassive Pop III star in the dense core of a line-cooled protogalaxy with the ZEUS-MP code. We find that the supernova (SN) expands to a radius of {approx}1 kpc, briefly engulfing the entire galaxy, but then collapses back into the potential well of the dark matter. Fallback fully mixes the interior of the protogalaxy with metals, igniting a violent starburst and fueling the rapid growth of a massive black hole at its center. The starburst would populate the protogalaxy with stars in greater numbers and at higher metallicities than in more slowly evolving, nearby halos. The SN remnant becomes a strong synchrotron source that can be observed with eVLA and eMERLIN and has a unique signature that easily distinguishes it from less energetic SN remnants. Such explosions, and their attendant starbursts, may well have marked the birthplaces of supermassive black holes on the sky.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

A Novel Algorithm for Solving the Multidimensional Neutron Transport Equation on Massively Parallel Architectures

We employ the Integral Transport Matrix Method (ITMM) as the kernel of new parallel solution methods for the discrete ordinates approximation of the within-group neutron transport equation. The ITMM abandons the repetitive mesh sweeps of the traditional source iterations (SI) scheme in favor of constructing stored operators that account for the direct coupling factors among all the cells' fluxes and between the cells' and boundary surfaces' fluxes. The main goals of this work are to develop the algorithms that construct these operators and employ them in the solution process, determine the most suitable way to parallelize the entire procedure, and evaluate the behavior and parallel performance of the developed methods with increasing number of processes, P. The fastest observed parallel solution method, Parallel Gauss-Seidel (PGS), was used in a weak scaling comparison with the PARTISN transport code, which uses the source iteration (SI) scheme parallelized with the Koch-baker-Alcouffe (KBA) method. Compared to the state-of-the-art SI-KBA with diffusion synthetic acceleration (DSA), this new method- even without acceleration/preconditioning-is completitive for optically thick problems as P is increased to the tens of thousands range. For the most optically thick cells tested, PGS reduced execution time by an approximate factor of three for problems with more than 130 million computational cells on P = 32,768. Moreover, the SI-DSA execution times's trend rises generally more steeply with increasing P than the PGS trend. Furthermore, the PGS method outperforms SI for the periodic heterogeneous layers (PHL) configuration problems. The PGS method outperforms SI and SI-DSA on as few as P = 16 for PHL problems and reduces execution time by a factor of ten or more for all problems considered with more than 2 million computational cells on P = 4.096.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Physics Integration KErnels (PIKE)

Pike is a software library for coupling and solving multiphysics applications. It provides basic interfaces and utilities for performing code-to-code coupling. It provides simple "black-box" Picard iteration methods for solving the coupled system of equations including Jacobi and Gauss-Seidel solvers. Pike was developed originally to couple neutronics and thermal fluids codes to simulate a light water nuclear reactor for the Consortium for Simulation of Light-water Reactors (CASL) DOE Energy Innovation Hub. The Pike library contains no physics and just provides interfaces and utilities for coupling codes. It will be released open source under a BSD license as part of the Trilinos solver framework (trilinos.org) which is also BSD. This code provides capabilities similar to other open source multiphysics coupling libraries such as LIME, AMP, and MOOSE.

Pawlowski, Roger↗

DOE OSTI2014

Physics Integration KErnels (PIKE)

Pawlowski, Roger↗

DOE OSTI2021

Introducing PRIMRE’s MRE Software Knowledge Hub

This paper focuses on the role of the Marine Renewable Energy (MRE) Software Knowledge Hub on the Portal and Repository for Information on Marine Renewable Energy (PRIMRE). The MRE Software Knowledge Hub provides online services for MRE software users and developers, and seeks to develop assessments and recommendations for improving MRE software in the future. Online software discovery platforms, known as the Code Hub and the Code Catalog, are provided. The Code Hub is a collection of open-source MRE software that includes a landing page with search functionality, linked to files hosted on the MRE Code Hub GitHub organization. The Code Catalog is a searchable online platform for discovery of useful (open-source or commercial) software packages, tools, codes, and other software products. To gather information about the existing MRE software landscape, a software survey is being performed, the preliminary results of which are presented herein. Initially, the data collected in the MRE software survey will be used to populate the MRE Software knowledge hub on PRIMRE, and future work will use data from the survey to perform a gap analysis and develop a vision for future software development. Additionally, as one of PRIMRE’s roles is to support development of MRE software within project partners, a silo of knowledge relating to best practices has been gathered.

marine, energy, open source software, MHKiT, MRE C↗

DOE OSTI2015

A novel approach to correct the coded aperture misalignment for fast neutron imaging

Aperture alignment is crucial for the diagnosis of neutron imaging because it has significant impact on the coding imaging and the understanding of the neutron source. In our previous studies on the neutron imaging system with coded aperture for large field of view, “residual watermark,” certain extra information that overlies reconstructed image and has nothing to do with the source is discovered if the peak normalization is employed in genetic algorithms (GA) to reconstruct the source image. Some studies on basic properties of residual watermark indicate that the residual watermark can characterize coded aperture and can thus be used to determine the location of coded aperture relative to the system axis. In this paper, we have further analyzed the essential conditions for the existence of residual watermark and the requirements of the reconstruction algorithm for the emergence of residual watermark. A gamma coded imaging experiment has been performed to verify the existence of residual watermark. Based on the residual watermark, a correction method for the aperture misalignment has been studied. A multiple linear regression model of the position of coded aperture axis, the position of residual watermark center, and the gray barycenter of neutron source with twenty training samples has been set up. Using the regression model and verification samples, we have found the position of the coded aperture axis relative to the system axis with an accuracy of approximately 20 μm. Conclusively, a novel approach has been established to correct the coded aperture misalignment for fast neutron coded imaging.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1991

ASRM radiation and flowfield prediction status

Existing and proposed methods for the prediction of plume radiation are discussed in terms of their application to the NASA Advanced Solid Rocket Motor (ASRM) and Space Shuttle Main Engine (SSME) projects. Extrapolations of the Solid Rocket Motor (SRM) are discussed with respect to preliminary predictions of the primary and secondary radiation environments. The methodology for radiation and initial plume property predictions are set forth, including a new code for scattering media and independent secondary source models based on flight data. The Monte Carlo code employs a reverse-evaluation approach which traces rays back to their point of absorption in the plume. The SRM sea-level plume model is modified to account for the increased radiation in the ASRM plume due to the ASRM's propellant chemistry. The ASRM cycle-1 environment predictions are shown to identify a potential reason for the shutdown spike identified with pre-SRM staging.

Reardon, J. E.↗

DOE OSTI2014

Benchmarking kinetic calculations of resistive wall mode stability

Validating the calculations of kinetic resistive wall mode (RWM) stability is important for confidently predicting RWM stable operating regions in ITER and other high performance tokamaks for disruption avoidance. Benchmarking the calculations of the Magnetohydrodynamic Resistive Spectrum—Kinetic (MARS-K) [Y. Liu et al., Phys. Plasmas 15, 112503 (2008)], Modification to Ideal Stability by Kinetic effects (MISK) [B. Hu et al., Phys. Plasmas 12, 057301 (2005)], and Perturbed Equilibrium Nonambipolar Transport (PENT) [N. Logan et al., Phys. Plasmas 20, 122507 (2013)] codes for two Solov'ev analytical equilibria and a projected ITER equilibrium has demonstrated good agreement between the codes. The important particle frequencies, the frequency resonance energy integral in which they are used, the marginally stable eigenfunctions, perturbed Lagrangians, and fluid growth rates are all generally consistent between the codes. The most important kinetic effect at low rotation is the resonance between the mode rotation and the trapped thermal particle's precession drift, and MARS-K, MISK, and PENT show good agreement in this term. The different ways the rational surface contribution was treated historically in the codes is identified as a source of disagreement in the bounce and transit resonance terms at higher plasma rotation. Calculations from all of the codes support the present understanding that RWM stability can be increased by kinetic effects at low rotation through precession drift resonance and at high rotation by bounce and transit resonances, while intermediate rotation can remain susceptible to instability. The applicability of benchmarked kinetic stability calculations to experimental results is demonstrated by the prediction of MISK calculations of near marginal growth rates for experimental marginal stability points from the National Spherical Torus Experiment (NSTX) [M. Ono et al., Nucl. Fusion 40, 557 (2000)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at the website. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchiveInfrastructure is open-source (BSD-3C), code repositories can be found at github, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗