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DOE OSTI2024

Performance Improvements of the Griffin Solvers in FY24

The Griffin code is a MOOSE-based reactor physics application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the Department of Energy Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation Program. This fiscal year, we have made significant efforts to improve the performance of transport solver options and cross-section generation for the efficient use of Griffin in advanced reactor applications. For the HFEM-PN solver, the residual evaluations of HFEM kernels were optimized by utilizing the pre- computed averaged cross sections for individual elements. Numerical integration involving the evaluation of basis functions at quadrature points was bypassed by facilitating precomputed element mass matrices for response matrices. Red-black iterations were improved by introducing a new generalized minimum residual based solver. The memory usage of response matrix storage was significantly reduced by applying basis function rotations on interfaces and calculating volumetric odd-parity moments on the fly. Additionally, the adjoint flux and transient calculation capabilities of the HFEM-PN solver were successfully implemented and verified using the TWIGL benchmark problem. For the DFEM-SN solver, memory footprint and computation time were significantly reduced by not treating angular flux vectors as the MOOSE nonlinear system vectors. Specifically for IQS, scalar adjoint weighting was introduced to further eliminate angular adjoint flux storage in the MOOSE auxiliary system. It was demonstrated through the three-dimensional Advanced Burner Test Reactor core problem that the memory usage for transient calculations with the IQS method was reduced by over 7.5× compared to before the optimizations. For the self-shielding application programming interface, a new double-heterogeneity treatment method, named the Bell Function-Based Analytic Two-Region Slowing Down Method, was developed to efficiently flux-volume homogenize TRISO particles with the matrix. Additionally, optimizations were made to hyper- fine group (HFG) slowing down calculations by pretabulating collision probability coefficients and grouping isotopes, significantly reducing the computational time for calculating scattering sources per HFG. Lastly, the pin power reconstruction module was extended to account for temporal behavior in a microreactor analysis problem, specifically for a control drum transient. Verification tests for each of these improvements demonstrated significant performance enhancements and memory reduction.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Comparing Adjoint Waveform Tomography Models of California Using Different Starting Models

Abstract Adjoint waveform tomography (AWT) sits at the cutting edge of seismic tomography on local, regional, and global scales. However, the choice in starting model may have a significant impact on the final inversion results. In this paper, we present 3 AWT models of California that are based on different starting models. We chose three models that were inverted at different scales: SPiRaL, a global travel‐time tomography model (Simmons et al., 2021, 10.1093/gji/ggab277 ), CSEM_NA, a regional adjoint tomography model of North America and the North Atlantic (Krischer et al., 2018, 10.1029/2017JB015289 ), and WUS256, a regional adjoint tomography model of the western US (Rodgers et al., 2022, https://doi.org/10.1029/2022JB024549 ). We then inverted three AWT models using the same source and receiver set. We ran each model over three period bands: 30–100 s, 25–100 s, and 20–80 s. Once the iterations were finalized, we used five methods of testing model similarity in both the model and data space. We conclude that the choice of starting model has a minimal impact on long wavelength models if an appropriate multi‐scale inversion approach is used.

58 GEOSCIENCES↗

NASA NTRS1996

Optimum Transonic Airfoils Based on the Euler Equations

We solve the problem of determining airfoils that approximate, in a least square sense, given surface pressure distributions in transonic flight regimes. The flow is modeled by means of the Euler equations and the solution procedure is an adjoint- based minimization algorithm that makes use of the inverse Theodorsen transform in order to parameterize the airfoil. Fast convergence to the optimal solution is obtained by means of the pseudo-time method. Results are obtained using three different pressure distributions for several free stream conditions. The airfoils obtained have given a trailing edge angle.

Iollo, Angelo↗

DOE OSTI2023

Preservation of kinetics parameters generated by Monte Carlo calculations in two-step deterministic calculations

The generation of accurate kinetic parameters such as mean generation time Λ and effective delayed neutron fraction β eff via Monte Carlo codes is established. Employing these in downstream deterministic codes warrants another step to ensure no additional error is introduced by the low-order transport operator when computing forward and adjoint fluxes for bilinear weighting of these parameters. Another complexity stems from applying superhomogenization (SPH) equivalence in non-fundamental mode approximations, where reference and low-order calculations rely on a 3D full core model. In these cases, SPH factors can optionally be computed for only part of the geometry while preserving reaction rates and K-effective, but the impact of such approximations on kinetics parameters has not been thoroughly studied. This paper aims at studying the preservation of bilinearly-weighted quantities in the Serpent–Griffin calculation procedure. Diffusion and transport evaluations of IPEN/MB-01, Godiva, and Flattop were carried out with the Griffin reactor physics code, testing available modeling options using Serpent-generated multigroup cross sections and equivalence data. Verifying Griffin against Serpent indicates sensitivities to multigroup energy grid selection and regional application of SPH equivalence, introducing significant errors; these were demonstrated to be reduced through the use of a transport method together with a finer energy grid.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Development of the tangent linear and adjoint models of the global online chemical transport model MPAS-CO 2 v7.3

We describe the development of the tangent linear (TL) and adjoint models of the Model for Prediction Across Scales (MPAS)-CO 2 transport model, which is a global online chemical transport model developed upon the non-hydrostatic Model for Prediction Across Scales – Atmosphere (MPAS-A). The primary goal is to make the model system a valuable research tool for investigating atmospheric carbon transport and inverse modeling. First, we develop the TL code, encompassing all CO 2 transport processes within the MPAS-CO 2 forward model. Then, we construct the adjoint model using a combined strategy involving re-calculation and storage of the essential meteorological variables needed for CO 2 transport. This strategy allows the adjoint model to undertake a long-period integration with moderate memory demands. To ensure accuracy, the TL and adjoint models undergo vigorous verifications through a series of standard tests. The adjoint model, through backward-in-time integration, calculates the sensitivity of atmospheric CO 2 observations to surface CO 2 fluxes and the initial atmospheric CO 2 mixing ratio. To demonstrate the utility of the newly developed adjoint model, we conduct simulations for two types of atmospheric CO 2 observations, namely the tower-based in situ CO 2 mixing ratio and satellite-derived column-averaged CO 2 mixing ratio (X CO 2 ). A comparison between the sensitivity to surface flux calculated by the MPAS-CO 2 adjoint model with its counterpart from CarbonTracker–Lagrange (CT-L) reveals a spatial agreement but notable magnitude differences. These differences, particularly evident for X CO 2 , might be attributed to the two model systems' differences in the simulation configuration, spatial resolution, and treatment of vertical mixing processes. Moreover, this comparison highlights the substantial loss of information in the atmospheric CO 2 observations due to CT-L's spatial domain limitation. Furthermore, the adjoint sensitivity analysis demonstrates that the sensitivities to both surface flux and initial CO 2 conditions spread out throughout the entire Northern Hemisphere within a month. MPAS-CO 2 forward, TL, and adjoint models stand out for their calculation efficiency and variable-resolution capability, making them competitive in computational cost. In conclusion, the successful development of the MPAS-CO 2 TL and adjoint models, and their integration into the MPAS-CO 2 system, establish the possibility of using MPAS's unique features in atmospheric CO 2 transport sensitivity studies and in inverse modeling with advanced methods such as variational data assimilation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗

NASA NTRS2019

A New Recycling Method to Generate Turbulent Inflow Profiles

The accuracy of the scale-resolving simulations for practical geometries strongly depends on the inflow boundary conditions. Imposing experimentally observed turbulent inflow profiles for the numerical simulations is a major challenge. Existing methods available in the literature assume self-similar behavior, which is not true for most of the experiments. In the present work, we formulate the turbulent inflow profile generation technique as an optimization problem. An adjoint technique is exploited to evaluate the sensitivities of multiple input parameters for the present problem. The present formulation is then tested to generate a laminar boundary layer profile, turbulent boundary layer profile, and turbulent jet profile.

Garai, Anirban↗

DOE OSTI2025

An Analytic Benchmark for Neutron Boltzmann Transport with Downscattering—Part IV: PFNS and $\bar{ν}$ Uncertainty Propagation

An analytic benchmark with continuous-energy cross sections was previously derived to validate criticality calculations. Here, to extend the utility of the analytic benchmark to verify the implementation of $\bar{ν}$ and prompt fission neutron spectrum (PFNS) uncertainty propagation methods, new simplified forms that are dependent on the incident (fission-causing) neutron energy, as well as the outgoing neutron energy for the PFNS, are introduced in this work. The analytical forms for the flux and adjoint flux are derived for the extended benchmark and used to determine the 𝑘-eigenvalue sensitivity to $\bar{ν}$ and PFNS. The 𝑘-eigenvalue uncertainty due to $\bar{ν}$ and PFNS is calculated for the analytic benchmark using simplified$\bar{ν}$ and PFNS representations based on the ENDF-B/VIII.0 239 Pu evaluation. Because of the low sensitivity of the analytic benchmark to the physical PFNS, a nonphysical high-sensitivity PFNS is also presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Blood flow imaging by optimal matching of computational fluid dynamics to 4D-flow data

Three-dimensional, time-resolved blood flow measurement (4D-flow) is a powerful research and clinical tool, but improved resolution and scan times are needed. Therefore, this study aims to (1) present a postprocessing framework for optimization-driven simulation-based flow imaging, called 4D-flow High-resolution Imaging with a priori Knowledge Incorporating the Navier-Stokes equations and the discontinuous Galerkin method (4D-flow HIKING), (2) investigate the framework in synthetic tests, (3) perform phantom validation using laser particle imaging velocimetry, and (4) demonstrate the use of the framework in vivo. An optimizing computational fluid dynamics solver including adjoint-based optimization was developed to fit computational fluid dynamics solutions to 4D-flow data. Synthetic tests were performed in 2D, and phantom validation was performed with pulsatile flow. Reference velocity data were acquired using particle imaging velocimetry, and 4D-flow data were acquired at 1.5 T. In vivo testing was performed on intracranial arteries in a healthy volunteer at 7 T, with 2D flow as the reference. Results Synthetic tests showed low error (0.4%-0.7%). Phantom validation showed improved agreement with laser particle imaging velocimetry compared with input 4D-flow in the horizontal (mean -0.05 vs -1.11 cm/s, P < .001; SD 1.86 vs 4.26 cm/s, P < .001) and vertical directions (mean 0.05 vs -0.04 cm/s, P = .29; SD 1.36 vs 3.95 cm/s, P < .001). In vivo data show a reduction in flow rate error from 14% to 3.5%. Phantom and in vivo results from 4D-flow HIKING show promise for future applications with higher resolution, shorter scan times, and accurate quantification of physiological parameters.

4D-flow MRI↗

DOE OSTI2024

A Stochastic Calculus Approach to Boltzmann Transport

Traditional Monte Carlo methods for particle transport utilize source iteration to express the solution, the flux density, of the transport equation as a Neumann series. Our contribution is to show that the particle paths simulated within source iteration are associated with the adjoint flux density and the adjoint particle paths are associated with the flux density. Here, we make our assertion rigorous through the use of stochastic calculus by representing the particle path used in source iteration as a solution to a stochastic differential equation (SDE). The solution to the adjoint Boltzmann equation is then expressed in terms of the same SDE, and the solution to the Boltzmann equation is expressed in terms of the SDE associated with the adjoint particle process. An important consequence is that the particle paths used within source iteration simultaneously provide Monte Carlo samples of the flux density and adjoint flux density in the detector and source regions, respectively. The significant practical implication is that particle trajectories can be reused to obtain both forward and adjoint quantities of interest. To the best our knowledge, the reuse of entire particles paths has not appeared in the literature. Monte Carlo simulations are presented to support the reuse of the particle paths.

Boltzmann transport↗

NASA NTRS2013

Comparing Two Approaches for Assessing Observation Impact

Langland and Baker introduced an approach to assess the impact of observations on the forecasts. In that approach, a state-space aspect of the forecast is defined and a procedure is derived ultimately relating changes in the aspect with changes in the observing system. Some features of the state-space approach are to be noted: the typical choice of forecast aspect is rather subjective and leads to incomplete assessment of the observing system, it requires availability of a verification state that is in practice correlated with the forecast, and it involves the adjoint operator of the entire data assimilation system and is thus constrained by the validity of this operator. This article revisits the topic of observation impacts from the perspective of estimation theory. An observation-space metric is used to allow inferring observation impact on the forecasts without the limitations just mentioned. Using differences of observation-minus-forecast residuals obtained from consecutive forecasts leads to the following advantages: (i) it suggests a rather natural choice of forecast aspect that directly links to the data assimilation procedure, (ii) it avoids introducing undesirable correlations in the forecast aspect since verification is done against the observations, and (iii) it does not involve linearization and use of adjoints. The observation-space approach has the additional advantage of being nearly cost free and very simple to implement. In its simplest form it reduces to evaluating the statistics of observationminus- background and observation-minus-analysis residuals with traditional methods. Illustrations comparing the approaches are given using the NASA Goddard Earth Observing System.

Variational Analysis↗

NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

This paper presents an extension of a noise prediction method for static jets based on the Generalized Acoustic Analogy to include a non-zero ambient stream to simulate the effects of flight. Extended formulae for the propagator functions, source terms and the far-field acoustic spectrum are derived. The formulations of the equation and the boundary conditions for numerical solution of the scalar adjoint Green’s function in the presence of a non-zero ambient stream are also given. Wherever possible, the corresponding equations in the original papers for the static case and their extensions to include a flight stream are identified. The extended formulation is implemented into an existing code and used to make predictions of the effect of the flight stream on the observed far-field noise for a series of subsonic, unheated, axisymmetric jets over a range of jet-exit and free-stream velocities using Reynolds-averaged Navier-Stokes flow solutions as input. The predictions are compared with data from experiments conducted at NASA Glenn Research Center which extend a fundamental jet noise database to include a flight stream of various speeds. Descriptions of the experimental setup, data acquisition, post-processing and corrections applied to account for the external shear-layer are given. It is shown that the acoustic analogy-based method can provide reasonably good predictions of the impact of an external flight stream on the spectral characteristics of noise from unheated round jets.

Jet noise↗

NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

Jet noise↗

NASA NTRSDate not supplied

Effect of Flight on the Noise from Turbulent Jets in the Generalized Acoustic Analogy

This presents an extension of a noise prediction method for static jets based on the Generalized Acoustic Analogy to include a non-zero ambient stream to simulate the effects of flight. Extended formulae for the propagator functions, source terms and the far-field acoustic spectrum are derived. The formulations of the equation and the boundary conditions for numerical solution of the scalar adjoint Green’s function in the presence of a non-zero ambient stream are also given. Wherever possible, the corresponding equations in the original papers for the static case and their extensions to include a flight stream are identified. The extended formulation is implemented into an existing code and used to make predictions of the effect of the flight stream on the observed far-field noise for a series of subsonic, unheated, axisymmetric jets over a range of jet-exit and free-stream velocities using Reynolds-averaged Navier-Stokes flow solutions as input. The predictions are compared with data from experiments conducted at NASA Glenn Research Center which extend a fundamental jet noise database to include a flight stream of various speeds. Descriptions of the experimental setup, data acquisition, post-processing and corrections applied to account for the external shear-layer are given. It is shown that the acoustic analogy-based method can provide reasonably good predictions of the impact of an external flight stream on the spectral characteristics of noise from unheated round jets.

Jet noise↗

NASA NTRS1984

A substructure coupling procedure applicable to general linear time-invariant dynamic systems

A substructure synthesis procedure applicable to structural systems containing general nonconservative terms is presented. In their final form, the non-self-adjoint substructure equations of motion are cast in state vector form through the use of a variational principle. A reduced-order model for each substructure is implemented by representing the substructure as a combination of a small number of Ritz vectors. For the method presented, the substructure Ritz vectors are identified as a truncated set of substructure eigenmodes, which are typically complex, along with a set of generalized real attachment modes. The formation of the generalized attachment modes does not require any knowledge of the substructure flexible modes; hence, only the eigenmodes used explicitly as Ritz vectors need to be extracted from the substructure eigenproblem. An example problem is presented to illustrate the method.

Howsman, T. G.↗

NASA NTRS1984

A substructure coupling procedure applicable to general linear time-invariant dynamic systems

A substructure synthesis procedure applicable to structural systems containing general nonconservative terms is presented. In their final form, the nonself-adjoint substructure equations of motion are cast in state vector form through the use of a variational principle. A reduced-order mode for each substructure is implemented by representing the substructure as a combination of a small number of Ritz vectors. For the method presented, the substructure Ritz vectors are identified as a truncated set of substructure eigenmodes, which are typically complex, along with a set of generalized real attachment modes. The formation of the generalized attachment modes does not require any knowledge of the substructure flexible modes; hence, only the eigenmodes used explicitly as Ritz vectors need to be extracted from the substructure eigenproblem. An example problem is presented to illustrate the method.

Howsman, T. G.↗

NASA NTRS2018

Comparison of MERRA-2 and ECCO-V4 Ocean Surface Heat Fluxes: Consequences of Different Forcing Feedbacks on Ocean Circulation and Implications for Climate Data Assimilation

Forcing ocean models with reanalysis data is a common practice in ocean modeling. As part of this practice, prescribed atmospheric state variables and interactive ocean SST (Sea Surface Temperature) are used to calculate fluxes between the ocean and the atmosphere. When forcing an ocean model with reanalysis fields, errors in the reanalysis data, errors in the ocean model and errors in the forcing formulation will generate a different solution compared to other ocean reanalysis solutions (which also have their own errors). As a first step towards a consistent coupled ocean-atmosphere reanalysis, we compare surface heat fluxes from a state-of-the-art atmospheric reanalysis, the Modern-Era Retrospective analysis for Research and Applications, Version 2 (MERRA-2), to heat fluxes from a state-of-the-art oceanic reanalysis, the Estimating the Circulation and Climate of the Ocean Version 4, Release 2 (ECCO-v4). Then, we investigate the errors associated with the MITgcm (Massachusetts Institute of Technology general circulation model) ocean model in its ECCO-v4 ocean reanalysis configuration (1992-2011) when it is forced with MERRA- 2 atmospheric reanalysis fields instead of with the ECCO-v4 adjoint optimized ERA-interim state variables. This is done by forcing ECCO-v4 ocean with and without feedbacks from MERRA-2 related to turbulent fluxes of heat and moisture and the outgoing long wave radiation. In addition, we introduce an intermediate forcing method that includes only the feedback from the interactive outgoing long wave radiation. The resulting ocean circulation is compared with ECCO-v4 reanalysis and in-situ observations. We show that, without feedbacks, imbalances in the energy and the hydrological cycles of MERRA-2 (which are directly related to the fact it was created without interactive ocean) result in considerable SST drifts and a large reduction in sea level. The bulk formulae and interactive outgoing long wave radiation, although providing air-sea feedbacks and reducing model-data misfit, strongly relax the ocean to observed SST and may result in unwanted features such as large change in the water budget. These features have implications in a desired forcing recipe to be used. The results strongly and unambiguously argue for next generation data assimilation climate studies to involve fully coupled systems.

MERRA-2↗

DOE OSTI2023

hIPPYlib-MUQ: A Bayesian Inference Software Framework for Integration of Data with Complex Predictive Models under Uncertainty

Bayesian inference provides a systematic framework for integration of data with mathematical models to quantify the uncertainty in the solution of the inverse problem. However, the solution of Bayesian inverse problems governed by complex forward models described by partial differential equations (PDEs) remains prohibitive with black-box Markov chain Monte Carlo (MCMC) methods. We present hIPPYlib-MUQ, an extensible and scalable software framework that contains implementations of state-of-the art algorithms aimed to overcome the challenges of high-dimensional, PDE-constrained Bayesian inverse problems. These algorithms accelerate MCMC sampling by exploiting the geometry and intrinsic low-dimensionality of parameter space via derivative information and low rank approximation. The software integrates two complementary open-source software packages, hIPPYlib and MUQ. hIPPYlib solves PDE-constrained inverse problems using automatically-generated adjoint-based derivatives, but it lacks full Bayesian capabilities. MUQ provides a spectrum of powerful Bayesian inversion models and algorithms, but expects forward models to come equipped with gradients and Hessians to permit large-scale solution. By combining these two complementary libraries, we created a robust, scalable, and efficient software framework that realizes the benefits of each and allows us to tackle complex large-scale Bayesian inverse problems across a broad spectrum of scientific and engineering disciplines. To illustrate the capabilities of hIPPYlib-MUQ, we present a comparison of a number of MCMC methods available in the integrated software on several high-dimensional Bayesian inverse problems. These include problems characterized by both linear and nonlinear PDEs, various noise models, and different parameter dimensions. The results demonstrate that large (~ 50×) speedups over conventional black box and gradient-based MCMC algorithms can be obtained by exploiting Hessian information (from the log-posterior), underscoring the power of the integrated hIPPYlib-MUQ framework.

97 MATHEMATICS AND COMPUTING↗