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This is ongoing work towards developing and integrating a Bayesian Neural Network (BNN) model for Particle-in-Cell (PIC) stress in MFiX legacy code.
A critical appraisal is presented of a method-of-characteristics (MOC) and a shock-capturing technique (SCT) for calculating three-dimensional supersonic flow. Detailed comparisons are made for pointed and blunt-nosed bodies with a thick delta wing at angles of attack from 5 to 15 deg. The results show excellent agreement between the methods and with experiment. It is established that the SCT code yields accurate shock locations and jump conditions. The SCT code typically requires about three times as many mesh points as the MOC code in order to resolve the bow shock, but the total computation time is about the same. On a point for point basis, the SCT code is about four times faster than the MOC code.
Consideration is given to alternate vibroacoustic test plans for sortie and free flyer Shuttle payloads. Statistical decision models for nine test plans provide a viable method of evaluating the cost effectiveness of alternate vibroacoustic test plans and the associated test levels. The methodology is a major step toward the development of a useful tool for the quantitative tailoring of vibroacoustic test programs to sortie and free flyer payloads. A broader application of the methodology is now possible by the use of the OCTAVE computer code.
Two and three dimensional inviscid solutions for the flow in a transonic axial compressor rotor at design speed are compared with probe and laser anemometers measurements at near-stall and maximum-flow operating points. Experimental details of the laser anemometer system and computational details of the two dimensional axisymmetric code and three dimensional Euler code are described. Comparisons are made between relative Mach number and flow angle contours, shock location, and shock strength. A procedure for using an efficient axisymmetric code to generate downstream pressure input for computationally expensive Euler codes is discussed. A film supplement shows the calculations of the two operating points with the time-marching Euler code.
Recent more accurate antiproton data obtained by the BESS team during the last solar minimum pose a challenge to conventional propagation models of cosmic rays. In particular, the diffusive reacceleration model, which matches well key secondary/primary isotope ratios in cosmic rays, fails to reproduce the secondary antiproton spectrum. Tuning both secondary/primary isotope ratios and antiprotons is possible, but requires artificial breaks in the diffusion coefficient and the injection spectrum of primaries. We will discuss some possibilities to overcome these difficulties in the propagation models. We will present new results of our calculation of CR propagation in the Galaxy using the GALPROP code.
The numerical Galactic CR propagation code GALPROP has been shown to reproduce simultaneously observational data of many kinds related to CR origin and propagation. It has been validated on direct measurements of nuclei, antiprotons, electrons, positrons as well as on astronomical measurements of gamma rays and synchrotron radiation. Such data provide many independent constraints on model parameters while revealing some contradictions in the conventional view of Galactic CR propagation. Using a new version of GALPROP we study new effects such as processes of wave-particle interactions in the interstellar medium. We also report about other developments in the CR propagation code.
A three-dimensional unsteady CFD code called CSTALL has been developed and used to investigate compressor stability. The code solved the Euler equations through the entire annulus and all blade rows. Blade row turning, losses, and deviation were modeled using body force terms which required input data at stations between blade rows. The input data was calculated using a separate Navier-Stokes turbomachinery analysis code run at one operating point near stall, and was scaled to other operating points using overall characteristic maps. No information about the stalled characteristic was used. CSTALL was run in a 2-D throughflow mode for very fast calculations of operating maps and estimation of stall points. Calculated pressure ratio characteristics for NASA stage 35 agreed well with experimental data, and results with inlet radial distortion showed the expected loss of range. CSTALL was also run in a 3-D mode to investigate inlet circumferential distortion. Calculated operating maps for stage 35 with 120 degree distortion screens showed a loss in range and pressure rise. Unsteady calculations showed rotating stall with two part-span stall cells. The paper describes the body force formulation in detail, examines the computed results, and concludes with observations about the code.
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Digital communication coding methods for designing protograph-based bit-interleaved code modulation that is general and applies to any modulation. The general coding framework can support not only multiple rates but also adaptive modulation. The method is a two stage lifting approach. In the first stage, an original protograph is lifted to a slightly larger intermediate protograph. The intermediate protograph is then lifted via a circulant matrix to the expected codeword length to form a protograph-based low-density parity-check code.
Aerothermodynamics and hypersonic flows involve complex multi-disciplinary physics, including finite-rate gas-phase kinetics, finite-rate internal energy relaxation, gas-surface interactions with finite-rate oxidation and sublimation, transition to turbulence, large-scale unsteadiness, shock-boundary layer interactions, fluid-structure interactions, and thermal protection system ablation and thermal response. Many of the flows have a large range of length and time scales, requiring large computational grids, implicit time integration, and large solution run times. The University of Minnesota NASA US3D code was designed for the simulation of these complex, highly-coupled flows. It has many of the features of the well-established DPLR code, but uses unstructured grids and has many advanced numerical capabilities and physical models for multi-physics problems. The main capabilities of the code are described, the physical modeling approaches are discussed, the different types of numerical flux functions and time integration approaches are outlined, and the parallelization strategy is overviewed. Comparisons between US3D and the NASA DPLR code are presented, and several advanced simulations are presented to illustrate some of novel features of the code.
The HFIR, RHF, and FRM II reactors represent a particular class of Research and Test Reactors that provide some of the most intense and continuous neutron fluxes for science, industry, and medical applications. These high-performance reactors have achieved compact cores by operating with Highly Enriched Uranium fuel (HEU, 235U/U ≥ 20 wt. %) and utilizing fuel plates curved as an involute. Due to the proliferation risks, the international community aims to reduce or eliminate, when possible, the use of HEU fuel in civilian facilities by converting them to a Low-Enriched Uranium fuel (LEU, 235U/U < 20 wt. %). Conversion of these reactors without significantly compromising their performance or safety is a challenging endeavor that can tremendously benefit from advanced computational tools and thus, eliminate unnecessary conservatism to ensure sufficient thermal margins. Therefore, models are being developed using modern Computational Fluid Dynamics (CFD) and Computational Structural Mechanics (CSM) software to evaluate the steady-state safety margins of various LEU designs instead of being reliant on the more traditional, conservative methods. To gain the confidence and acceptance of high-fidelity modeling by the nuclear regulators, Argonne National Laboratory (ANL) and the involute reactors have formed an informal scientific group, the Involute Working Group (IWG). The IWG facilitates inter-organizational collaboration on experimental benchmarking, code-to-code comparisons, and Verification and Validation (V&V). This paper describes some of the recent IWG efforts in validating software against the existing experimental data, as well as code-to-code comparisons of different software used by the IWG members.
Computer programming - strong converse to coding theorem for continuous memoryless channels
SAND2021-1508 O The Pynta code is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis in which gas-phase molecules interact with crystal facets of a solid. It organizes multiple quantum chemistry calculations to carry out this task. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.
A three dimensional electromagnetic PIC code has been developed on the 512 node Intel Touchstone Delta MIMD parallel computer.
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. 0.POSCAR: input file that defines the atomic structure of a system 3. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 4. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 6. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 7. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 8. OUTCARL: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 10. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 11. vasprun.xml: contains similar information to OUTCAR, but in an xml format. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216.
Volume 1, the first of three volumes is a compilation of 16 unclassified/unlimited-technical papers presented at the Joint Army-Navy-NASA-Air Force (JANNAF) 24th Airbreathing Propulsion Subcommittee and 36th Combustion Subcommittee held jointly with the 181 Propulsion Systems Hazards Subcommittee. The meeting was held on 18-21 October 1999 at NASA Kennedy Space Center and The DoubleTree Oceanfront Hotel, Cocoa Beach, Florida. Topics covered include overviews of RBCC and PDE hypersonic technology, Hyper-X propulsion ground testing, development of JP-8 for hypersonic vehicle applications, numerical simulation of dual-mode SJ combustion, V&V of M&S computer codes, MHD SJ and Rocket Based Combined Cycle (RBCC) launch vehicle concepts, and Pulse Detonation Engine (PDE) propulsion technology development including fundamental investigations, modeling, aerodynamics, operation and performance.
As part of the verification and validation (V&V) efforts of the Argonne Reactor Code (ARC) software system to support the Versatile Test Reactor (VTR) project of the U.S. Department of Energy (DOE), work has been performed to verify and validate the gamma (or photon) library of the multigroup cross section generation code MC 2 -3 of the ARC system, which is the essential part of the coupled neutron and gamma heating calculations to determine the heat generation rate or power distribution in the core. This V&V study was carried out in three steps: 1) review of the procedures and utility programs for generating the MC 2 -3 gamma library, 2) verification tests of cross sections and KERMA factors by comparing the total heat generation rate of coupled neutron and gamma calculation with that obtained with reaction Q values under the assumption of local gamma energy deposition and by comparing the prompt heat generation rate with that calculated with the MCNP6.2 code, and 3) validation tests of cross sections and KERMA factors by analyzing the ZPPR-15D gamma dose data measured with thermoluminescent dosimeters (TLD).
The authors apply a general method of bounding the event error probability of trellis-coded modulation schemes to fading channels and use the effective length and the minimum-squared-product distance to replace the minimum-free-squared-Euclidean distance as code design parameters for Rayleigh and Rician fading channels with a substantial multipath component. They present 8-PSK trellis codes specifically constructed for fading channels that outperform equivalent codes designed for the additive white Gaussian noise channel when v is greater than or equal to 5. For quasiregular trellis codes there exists an efficient algorithm for evaluating event error probability, and numerical results on Pe which demonstrate the importance of the effective length as a code design parameter for fading channels with or without side information have been obtained. This is consistent with the case for binary signaling, where the Hamming distance remains the best code design parameter for fading channels. The authors show that the use of Reed-Solomon block codes with expanded signal sets becomes interesting only for large values of E(s)/N(0), where they begin to outperform trellis codes.