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DOE OSTI2021

NRC Multiphysics Analysis Capability Deployment FY21: Part 3

This report details the progress and activities of Idaho National Laboratory (INL) on the Nuclear Regulatory Commission (NRC) project “Development and Modeling Support for Advanced Non-Light Water Reactors.” The deliverables completed for this report are: Deliverable 1c: the capability to model gas mixtures was added to Pronghorn. A test problem mimicking the conditions achieved in a depressurized loss of forced cooling (DLOFC) event was solved with both RELAP-5 and Pronghorn. Pronghorn employed a finite vol ume method with the Kurganov-Tadmor discretization. The comparison between the mass fraction spatial profiles computed with RELAP-5 and Pronghorn clearly shows the presence of numerical artifacts (i.e., overly diffusive behavior at low Mach numbers). We confirmed that the problem disappears at higher Mach numbers. We recommend future work on the implementation of a low Mach finite volume formulation to better treat low Mach number problems. Deliverable 2a: we demonstrated two approaches to model the radiation/conduction/natural convection heat transfer across a stagnant gas for the PBMR-400 design using Pronghorn. The first approach is based on the net radiation method, which relies on the computation of view factors with the Multiphysics Object-Oriented Simulation Environment (MOOSE) ray tracing capability. The second method is a traditional thermal resistance approach. The test problems include both 2D and 3D geometries. In all cases, the results show very good agreement during a DLOFC transient. This confirms that the faster thermal resistance method produces solutions that are equivalent to the net radiation method for this geometry. Deliverable 3d: we demonstrated the use of the advection kernel for the delayed neutron precursor equation in Griffin with a 2D MSFR model. The results appear physical but further verification is recommended. We also recommend the addition of conjugate heat transfer to compute the temperatures and model the thermomechanic behavior of the reflectors and other structures. Significant memory and performance issues were encountered in the 3D axisymmetric model. Future work is recommended in this area. Task 8g: this task allows multidimensional MOOSE applications to be coupled to system codes (RELAP-7 and SAM). We implemented a faster multiphysics iteration coupling algorithm, which provides an overall 6× acceleration of the 3D-1D coupling of the core multidi- mensional fluid flow solver and the 1D primary and secondary loop model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Custom-trained Machine-learning Interatomic Potentials: ZnCl2 Aqueous Solution

This dataset was generated using an iterative active-learning strategy implemented in the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials for aqueous ZnCl2 solutions. Each active-learning cycle consisted of three stages: training, exploration, and labeling. The initial training set combined configurations generated in this work from enhanced-sampling ab initio molecular dynamics simulations with configurations from a previously reported neural-network-potential study of aqueous ZnCl2. The enhanced-sampling ab initio molecular dynamics simulations involved Zn–Cl separation and the chloride coordination number around Zn²? as collective variables. These configurations served as the seed dataset. Subsequent active-learning cycles expanded the training set by identifying and labeling configurations that were poorly represented by the current models, thereby improving coverage of ion-association states and changes in local coordination and charge-state environments relevant to the solution free-energy landscape. For all selected configurations, single-point calculations of the total energies and atomic forces were performed within density functional theory using the CP2K Quickstep module. Reference calculations employed the revPBE-D3 and r2SCAN exchange-correlation functionals. Motivated by recent work on aqueous Zn²?, the main revPBE calculations omitted D3 dispersion contributions involving Zn²?, while retaining the D3 correction for water and chloride. For comparison, fully dispersion-corrected revPBE-D3 reference calculations were also performed, with D3 applied to all species, including Zn²?. Valence electrons were treated explicitly, while core electrons were represented using norm-conserving Goedecker–Teter–Hutter pseudopotentials. The wave functions were expanded using the mixed Gaussian-and-plane-wave scheme with TZV2P-MOLOPT basis sets for all elements and a 600 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent-field convergence was accelerated using the orbital-transformation and Direct Inversion in the Iterative Subspace algorithms, with a convergence threshold of 10?6. All single-point calculations were performed in periodic orthorhombic cells. The CELL_REF keyword in CP2K was used to define a fixed reference cell with a box length of 25 Å. This treatment ensured a consistent reference for configurations extracted from NpT trajectories with fluctuating cell dimensions. The resulting DFT energies and atomic forces constitute the ground-truth labels used to train the MLIPs. The resulting MLIP was trained for aqueous ZnCl2 solutions spanning concentrations from 0 to 30 molal and a broad pH range, from strongly acidic to strongly basic conditions. Representative examples of configurations included in the MLIP training dataset are provided below. These include 1) Representative configurations from the dataset labeled at the revPBE-D3 level, with D3 dispersion interactions involving Zn2+ excluded (revPBE-wo-D3). 2) Representative configurations from the dataset labeled at the fully dispersion-corrected revPBE-D3 level, with D3 interactions applied to all species, including Zn2+ (revPBE-D3). 3) Representative configurations from the dataset labeled at the r2SCAN level of theory (r2SCAN).

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
NASA NTRS1976

Mesoscale temperature and moisture fields from satellite infrared soundings

The combined use of radiosonde and satellite infrared soundings can provide mesoscale temperature and moisture fields at the time of satellite coverage. Radiance data from the vertical temperature profile radiometer on NOAA polar-orbiting satellites can be used along with a radiosonde sounding as an initial guess in an iterative retrieval algorithm. The mesoscale temperature and moisture fields at local 9 - 10 a.m., which are produced by retrieving temperature profiles at each scan spot for the BTPR (every 70 km), can be used for analysis or as a forecasting tool for subsequent weather events during the day. The advantage of better horizontal resolution of satellite soundings can be coupled with the radiosonde temperature and moisture profile both as a best initial guess profile and as a means of eliminating problems due to the limited vertical resolution of satellite soundings.

Hillger, D. W.↗
NASA NTRS1976

Design of structures for optimum geometry

A general method is proposed for geometric optimization of finite element structures on the assumption that a reasonable initial geometry is specified. The number of finite elements, number of joints, and the element-joint relationships are specified and are not changed during the optimization process. The structure may be statically indeterminate and may support multiple loading conditions. Design variables include geometric and member sizing parameters. Design objectives may be minimum weight or cost, and constraints include strength and stiffness limitations. The optimization procedure is a general mathematical programming approach. An iterative design algorithm is outlined, and the method is specialized for truss structures. Design examples are given.

Vanderplaats, G. N.↗
NASA NTRS1976

An iterative decoupling solution method for large scale Lyapunov equations

A great deal of attention has been given to the numerical solution of the Lyapunov equation. A useful classification of the variety of solution techniques are the groupings of direct, transformation, and iterative methods. The paper summarizes those methods that are at least partly favorable numerically, giving special attention to two criteria: exploitation of a general sparse system matrix structure and efficiency in resolving the governing linear matrix equation for different matrices. An iterative decoupling solution method is proposed as a promising approach for solving large-scale Lyapunov equation when the system matrix exhibits a general sparse structure. A Fortran computer program that realizes the iterative decoupling algorithm is also discussed.

Athay, T. M.↗
NASA NTRS1977

Deriving mesoscale temperature and moisture fields from satellite radiance measurements over the United States

The ability to provide mesoscale temperature and moisture fields from operational satellite infrared sounding radiances over the United States is explored. High-resolution sounding information for mesoscale analysis and forecasting is shown to be obtainable in mostly clear areas. An iterative retrieval algorithm applied to NOAA-VTPR radiances uses a mean radiosonde sounding as a best initial-guess profile. Temperature soundings are then retrieved at a horizontal resolution of about 70 km, as is an indication of the precipitable water content of the vertical sounding columns. Derived temperature values may be biased in general by the initial-guess sounding or in certain areas by the cloud correction technique, but the resulting relative temperature changes across the field when not contaminated by clouds will be useful for mesoscale forecasting and models. The derived moisture, affected only by high clouds, proves to be reliable to within 0.5 cm of precipitable water and contains valuable horizontal information. Present-day applications from polar-orbiting satellites as well as possibilities from upcoming temperature and moisture sounders on geostationary satellites are noted.

Hillger, D. W.↗
NASA NTRS1979

On the use of coherence functions to evaluate sources of dynamic excitation

The use of coherence functions for identifying the relative contributions of multiple dynamic inputs to the measured vibration response of spacecraft components on a practical, complex structure was investigated. Data were generated by applying simultaneous vibratory and acoustic excitation to a test model (a modified Titan instrumentation truss). Up to three inputs were used. In some cases mutually coherent inputs were generated. A digital computer program was written to analyze the test data, using an approach based on iterative computational algorithms. The results showed that the coherence function technique was effective in identifying and evaluating sources of excitation, for both independent and coherent inputs. The effect of varying the number of data samples used in the necessary averaging process was briefly investigated.

Barrett, S.↗
NASA NTRS1979

A dual method for maximum entropy restoration

A simple iterative dual algorithm for maximum entropy image restoration is presented. The dual algorithm involves fewer parameters than conventional minimization in the image space. Minicomputer test results for Fourier synthesis with inadequate phantom data are given.

Smith, C. B.↗
NASA NTRS1982

The CMC:3DPNS computer program for prediction of three-dimensional, subsonic, turbulent aerodynamic juncture region flow. Volume 1: Theoretical

An order-of-magnitude analysis of the subsonic three dimensional steady time averaged Navier-Stokes equations, for semibounded aerodynamic juncture geometries, yields the parabolic Navier-Stokes simplification. The numerical solution of the resultant pressure Poisson equation is cast into complementary and particular parts, yielding an iterative interaction algorithm with an exterior three dimensional potential flow solution. A parabolic transverse momentum equation set is constructed, wherein robust enforcement of first order continuity effects is accomplished using a penalty differential constraint concept within a finite element solution algorithm. A Reynolds stress constitutive equation, with low turbulence Reynolds number wall functions, is employed for closure, using parabolic forms of the two-equation turbulent kinetic energy-dissipation equation system. Numerical results document accuracy, convergence, and utility of the developed finite element algorithm, and the CMC:3DPNS computer code applied to an idealized wing-body juncture region. Additional results document accuracy aspects of the algorithm turbulence closure model.

Baker, A. J.↗
NASA NTRS1983

Comparison of simulator fidelity model predictions with in-simulator evaluation data

A full factorial in simulator experiment of a single axis, multiloop, compensatory pitch tracking task is described. The experiment was conducted to provide data to validate extensions to an analytic, closed loop model of a real time digital simulation facility. The results of the experiment encompassing various simulation fidelity factors, such as visual delay, digital integration algorithms, computer iteration rates, control loading bandwidths and proprioceptive cues, and g-seat kinesthetic cues, are compared with predictions obtained from the analytic model incorporating an optimal control model of the human pilot. The in-simulator results demonstrate more sensitivity to the g-seat and to the control loader conditions than were predicted by the model. However, the model predictions are generally upheld, although the predicted magnitudes of the states and of the error terms are sometimes off considerably. Of particular concern is the large sensitivity difference for one control loader condition, as well as the model/in-simulator mismatch in the magnitude of the plant states when the other states match.

Parrish, R. V.↗
NASA NTRS1983

A spectral method for the solution of transonic potential flow about an arbitrary two-dimensional airfoil

The application of a spectral method to the computation of transonic potential flow about an arbitrary lifting airfoil is discussed. An iterative solution algorithm is described, which was found to be robust, fairly efficient, and fit well in a multigrid coontext. Details of the application to the transonic potential flow problem are given. Results from the spectral technique for both subcritical flow and supercritical flow with shocks are given and compared with results from state-of-the-art finite-difference airfoil codes.

Streett, C. L.↗
NASA NTRS1985

Pattern recognition in the satellite temperature retrieval problem

Pattern recognition procedures have been developed in order to improve the first-guess fields for satellite temperature retrievals. The first procedure is used to select one or more historical radiosonde temperature profiles as analog estimates of ambient thermal structure. The second procedure is used to organize a priori data into shape-coherent pattern libraries using structural information inherent in the data itself. On the basis of independent tests of about 800 temperature retrievals, it was found that: (1) the pattern recognition techniques reduced first-guess profile errors by nearly 50 percent in comparison with traditional partitioning schemes; and (2) with regression and physical-iterative retrieval algorithms, however, the effect of pattern recognition on temperature retrieval error was insignificant. Analysis of individual retrieval errors showed that poor retrievals may outweigh the potential benefits of both pattern recognition techniques.

Thompson, O. E.↗
NASA NTRS1985

Navier-Stokes simulations of rotor-stator interaction using patched and overlaid grids

An accurate numerical analysis of the flows associated with rotor-stator configurations in turbomachinery can be very helpful in optimizing the performance of turbomachinery. In this study the unsteady, thin-layer, Navier-Stokes equations are solved using a system of patched and overlaid grids for a rotor-stator configuration of an axial turbine. The equations necessary for an accurate transfer of information between the several grids are briefly described within the framework of an iterative, implicit algorithm. Results in the form of Mach number contours, time-averaged pressures, unsteady pressures, amplitudes, and phase are presented. The numerical results are also compared with experimental data and the agreement is found to be good.

Rai, M. M.↗
NASA NTRS1986

Viscous compressible flow direct and inverse computation and illustrations

An algorithm for laminar and turbulent viscous compressible two dimensional flows is presented. For the application of precise boundary conditions over an arbitrary body surface, a body-fitted coordinate system is used in the physical plane. A thin-layer approximation of tne Navier-Stokes equations is introduced to keep the viscous terms relatively simple. The flow field computation is performed in the transformed plane. A factorized, implicit scheme is used to facilitate the computation. Sample calculations, for Couette flow, developing pipe flow, an isolated airflow, two dimensional compressor cascade flow, and segmental compressor blade design are presented. To a certain extent, the effective use of the direct solver depends on the user's skill in setting up the gridwork, the time step size and the choice of the artificial viscosity. The design feature of the algorithm, an iterative scheme to correct geometry for a specified surface pressure distribution, works well for subsonic flows. A more elaborate correction scheme is required in treating transonic flows where local shock waves may be involved.

Yang, T. T.↗
NASA NTRS1986

Multigrid method for a vortex breakdown simulation

An inviscid model for a steady axisymmetric flow with swirl was studied. The governing equation is a nonlinear elliptic equation which has more than one solution for a certain range of the swirl parameter. The physically interesting solutions have closed streamlines that look like vortex breakdown (bubble-like solutions). A multigrid method is used to find these solutions. Using an FMG algorithm (nested iteration), the problem is solved in just a few multigrid cycles.

Taasan, S.↗
NASA NTRS1987

Remote noncontacting measurements of heat transfer coefficients for detection of boundary layer transition in wind tunnel tests

An infrared measurement system is used that consists of a laser heating source, an infrared camera for data acquisition, and a video recorder for data storage. A laser beam is scanned over an airfoil, heating its surface to a few degrees above ambient. An infrared camera then measures the temperature of the airfoil over a two-dimensional field, and these temperatures are stored as a function of time on a video recorder. The resulting temperature pictures are digitized and an iterative approximation algorithm is used to extract the heat transfer coefficient. The resulting values are normalized to the natural convection condition. The technique has been applied in low-speed wind tunnel tests and compared to well-established hot-film measurements which were made simultaneously to confirm the flow conditions. Heat transfer coefficients were determined using a linear scanning pattern, to indicate the position of natural and of artificially induced transition on an airfoil, at various wind speeds. The technique is shown to be sensitive to transition at low Mach numbers. The advantages of the technique are discussed.

Heath, D. Michele↗
NASA NTRS1989

A single-assignment language in a distributed memory multiprocessor

The implementation of the single-assignment programming language SISAL (McGraw et al., 1985) on a Symult 2010 parallel computer is described. The advantages of single-assignment languages over imperative languages in a multiprocessor environment are reviewed; the characteristics of SISAL are summarized; the program-graph generation and dynamic data partitioning procedures are explained; and the application of SISAL in constructing a concurrent iterative multigrid algorithm is discussed in detail and illustrated with diagrams.

Evripidou, P.↗
NASA NTRS1990

Task reports on developing techniques for scattering by 3D composite structures and to generate new solutions in diffraction theory using higher order boundary conditions

There are two tasks described in this report. First, an extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. Second, the diffraction by a material discontinuity in a thick dielectric/ferrite layer is considered by modeling the layer as a distributed current sheet obeying generalized sheet transition conditions (GSTC's).

Volakis, John L.↗