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620 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Case Study in the Application of TSUNAMI-3D - Part 1, Multigroup

The use of the sensitivity and uncertainty tool suite within SCALE, known as the TSUNAMI suite, has grown following its initial introduction more than a decade ago. Proper use of these tools provides a more complete understanding of system responses to perturbations, especially in the area of nuclear cross section uncertainties. Recent advances within TSUNAMI have added generalized perturbation theory to the k{sub eff} sensitivity capability that was included in TSUNAMI originally. The generation of sensitivity data is encouraged in the review process for new critical experiment requests sponsored by the US Department of Energy (DOE) Nuclear Criticality Safety Program (NCSP) to demonstrate that the proposed experiment will satisfy the identified data need. Many individuals participate in this process, but many analysts have not received proper training in the use of the TSUNAMI tools. The adjoint perturbation theory used to calculate sensitivities is not typically included in nuclear engineering curricula, leaving inexperienced engineers particularly at risk for incorrect use of the tools. The first step in the use of the TSUNAMI tools is the generation of a sensitivity data file (SDF), which contains all of the energy-dependent sensitivity data generated for a model. Most often, the SDF is generated from a three-dimensional (3D) model using either the KENO V.a or KENO-VI code within the TSUNAMI-3D sequence. The sensitivity data generated in TSUNAMI-3D must be accurate for correct quantification of system similarity or any other use of the sensitivity data. The sensitivities calculated by TSUNAMI can be affected by many of the input parameters, cross section processing models, and geometry modeling techniques used within the TSUNAMI-3D input. Fortunately, the total sensitivity of the most important nuclides can be confirmed simply by using direct perturbation (DP) calculations. Confirmation of the total sensitivity of these important nuclides provides confidence that the flux and importance function calculated within the TSUNAMI sequence will yield accurate sensitivities for all nuclides, reactions, and energies of interest. This process is essentially identical for the multigroup (MG) methods and the continuous-energy (CE) methods introduced in SCALE 6.2. This paper discusses the use of DP calculations and provides a case study to confirm that accurate sensitivities are generated by TSUNAMI-3D for a particular benchmark experiment. A companion paper provides a similar case study applying the CE TSUNAMI capability to the same critical experiment. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

A Case Study in the Application of TSUNAMI-3D - Part 2, Continuous Energy

The use of the sensitivity and uncertainty tool suite within SCALE, which is known as the TSUNAMI suite, has grown following its initial introduction more than a decade ago. Proper use of this tool provides a more complete understanding of system responses to perturbations, especially in the area of nuclear cross section uncertainties. Recent advances within TSUNAMI have added generalized perturbation theory to the k{sub eff} sensitivity capability that was included in TSUNAMI originally. The sensitivities can also be used to quantify the similarity of two systems. As an example, calculated sensitivities can be combined with cross section uncertainties to determine the similarity index ck. The generation of sensitivity data is encouraged in the review process for new critical experiment requests sponsored by the US Department of Energy (DOE) Nuclear Criticality Safety Program (NCSP) to demonstrate that the proposed experiment will satisfy the identified data need. Many analysts participate in this process, but many have not received proper training in the use of the TSUNAMI tools. The adjoint perturbation theory used to calculate sensitivities is not typically included in nuclear engineering curricula, leaving inexperienced engineers particularly at risk for incorrect use of the tools. The first step in the use of the TSUNAMI tools is the generation of a sensitivity data file (SDF), which contains all of the energy-dependent sensitivity data generated for a model. Most often, the SDF is generated from a three-dimensional (3D) model using either the KENO V.a or KENO-VI code within the TSUNAMI-3D sequence. The sensitivity data generated in TSUNAMI-3D must be accurate for correct quantification of system similarity or any other use of the sensitivity data. The sensitivities calculated by TSUNAMI can be affected by many of the input parameters, cross section processing models, and geometry modeling techniques used within the TSUNAMI-3D input. Fortunately, the total sensitivity of the most important nuclides can be confirmed simply by using direct perturbation (DP) calculations. Confirmation of the total sensitivity of these important nuclides provides confidence that the flux and importance function calculated within the TSUNAMI sequence will yield accurate sensitivities for all nuclides, reactions, and energies of interest. This process is essentially identical for multigroup (MG) and continuous-energy (CE) methods introduced in SCALE 6.2. This paper discusses the use of direct perturbation calculations and provides a case study in the use of DP calculations to confirm accurate sensitivities generated by the CE CLUTCH methods in TSUNAMI-3D for a particular benchmark experiment. A companion paper provides a similar case study applying the MG TSUNAMI capability to the same critical experiment. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Elastic full-waveform inversion and parameterization analysis applied to walk-away vertical seismic profile data for unconventional (heavy oil) reservoir characterization

We report seismic full-waveform inversion (FWI) methods hold strong potential to recover multiple subsurface elastic properties for hydrocarbon reservoir characterization. Simultaneously updating multiple physical parameters introduces the problem of interparameter tradeoff, arising from the covariance between different physical parameters, which increases nonlinearity and uncertainty of multiparameter FWI. The coupling effects of different physical parameters are significantly influenced by model parameterization and acquisition arrangement. An appropriate choice of model parameterization is critical to successful field data applications of multiparameter FWI. The objective of this paper is to examine the performance of various model parameterizations in isotropic-elastic FWI with walk-away vertical seismic profile (W-VSP) dataset for unconventional heavy oil reservoir characterization. Six model parameterizations are considered: velocity-density (α, β and ρ'), modulus-density (κ, μ and ρ), Lamé-density (λ, μ' and ρ'''), impedance-density (IP, IS and ρ''), velocity-impedance-I (α', β' and I' P ), and velocity-impedance-II (α'', β'' and I'S). We begin analyzing the interparameter tradeoff by making use of scattering radiation patterns, which is a common strategy for qualitative parameter resolution analysis. In this paper, we discuss the advantages and limitations of the scattering radiation patterns and recommend that interparameter tradeoffs be evaluated using interparameter contamination kernels, which provide quantitative, second-order measurements of the interparameter contaminations and can be constructed efficiently with an adjoint-state approach. Synthetic W-VSP isotropic-elastic FWI experiments in the time domain verify our conclusions about interparameter tradeoffs for various model parameterizations. Density profiles are most strongly influenced by the interparameter contaminations; depending on model parameterization, the inverted density profile can be over-estimated, under-estimated or spatially distorted. Among the six cases, only the velocity-density parameterization provides stable and informative density features not included in the starting model. Field data applications of multicomponent W-VSP isotropic-elastic FWI in the time domain were also carried out. Finally, the heavy oil reservoir target zone, characterized by low α-to-β ratios and low Poisson’s ratios, can be identified clearly with the inverted isotropic-elastic parameters.

58 GEOSCIENCES↗
DOE OSTI2016

Constraints on methane emissions in North America from future geostationary remote-sensing measurements

The success of future geostationary (GEO) satellite observation missions depends on our ability to design instruments that address their key scientific objectives. Here, an Observation System Simulation Experiment (OSSE) is performed to quantify the constraints on methane (CH 4 ) emissions in North America obtained from shortwave infrared (SWIR), thermal infrared (TIR), and multi-spectral (SWIR+TIR) measurements in geostationary orbit and from future SWIR low-Earth orbit (LEO) measurements. Furthermore, we used an efficient stochastic algorithm to compute the information content of the inverted emissions at high spatial resolution (0.5° × 0.7°) in a variational framework using the GEOS-Chem chemistry-transport model and its adjoint. Our results show that at sub-weekly timescales, SWIR measurements in GEO orbit can constrain about twice as many independent flux patterns than in LEO orbit, with a degree of freedom for signal (DOF) for the inversion of 266 and 115, respectively. Comparisons between TIR GEO and SWIR LEO configurations reveal that poor boundary layer sensitivities for the TIR measurements cannot be compensated for by the high spatiotemporal sampling of a GEO orbit. The benefit of a multi-spectral instrument compared to current SWIR products in a GEO context is shown for sub-weekly timescale constraints, with an increase in the DOF of about 50 % for a 3-day inversion. Our results further suggest that both the SWIR and multi-spectral measurements on GEO orbits could almost fully resolve CH 4 fluxes at a spatial resolution of at least 100 km × 100 km over source hotspots (emissions > 4 × 10 5 kg day -1 ). The sensitivity of the optimized emission scaling factors to typical errors in boundary and initial conditions can reach 30 and 50 % for the SWIR GEO or SWIR LEO configurations, respectively, while it is smaller than 5 % in the case of a multi-spectral GEO system. Our results demonstrate that multi-spectral measurements from a geostationary satellite platform would address the need for higher spatiotemporal constraints on CH 4 emissions while greatly mitigating the impact of inherent uncertainties in source inversion methods on the inferred fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adjoint Waveform Tomography for Crustal and Upper Mantle Structure the Middle East and Southwest Asia for Improved Waveform Simulations Using Openly Available Broadband Data

We present a new model of radially anisotropic seismic wavespeeds for the crust and upper mantle of a broad region of the Middle East and Southwest Asia (MESWA) derived from adjoint waveform tomography. We inverted waveforms from 192 Global Centroid Moment Tensor earthquakes (MW 5.5-7.0) recorded by over 1000 openly available broadband seismic stations from permanent and temporary networks in the region. Spatial coverage of the available data is highly uneven due to earthquakes clustered along plate boundaries and sparse coverage of open seismic networks in the region. We considered three possible starting models: the SPiRaL global model (Simmons et al., 2021); MEC-1 (Kaviani et al., 2020); and CSEM2.0 (Noe et al., 2023). Because the SPiRaL model provides good fits to the observed waveforms measured by the time-bandwidth product of selected windows in several period bands, provides all the necessary parameters and covers the entire domain we used it for the starting model with the period band 50-100 seconds. Inversion iterations proceeded using time-frequency phase misfits in six stages and 54 total iterations reducing the minimum period to 30 seconds. Our final model, MESWA, provides improved waveform fits compared to the starting model for both the data used in the inversion and an independent validation data set of 66 events. Two metrics of waveform fit (the time-frequency phase misfit used in the optimization and normalized L2 misfit) were both reduced by nearly 60% for both data sets and MESWA provides significantly larger misfit reductions relative to the SPiRaL model than the MEC-1 or CSEM models. We also find that MESWA provides a larger time-bandwidth product of selected windows indicating that more information content of the observed waveforms is explained by MESWA than the other models. Our new model reveals tectonic features imaged by other studies and methods but in a new holistic model of shear and compressional wavespeeds (v S and v P , respectively) with anisotropy covering the crust and uppermost mantle of a larger domain. MESWA has smaller scale-length features and tends to sharpen some features relative to the SPiRaL starting model. Examples include: low crustal v S in the TurkishIranian Plateau, Zagros Mountains, Afghan Central Blocks and Sulaiman Fold Belt; low mantle vSfollowing divergent (Gulf of Aden, Red Sea) and transform (Dead Sea Fault) margins of the Arabian Plate; low and high v S in the mantle beneath the Arabian Shield and Platform, respectively. Low vS is imaged below Cenozoic volcanic centers of the Arabian Peninsula, the so-called Mecca-Madina-Nafud (MMN) Line. Positive anisotropy (v SH > v SV ) is inferred for asthenospheric depths across the region except where up/downwelling may influence fabric alignment (e.g. Afar, Red Sea, Arabian Shield). Elevated vS tracks Makran subduction under southeast Iran. MESWA resembles the SPiRaL model in its long-wavelength structure, but enhances shorter wavelengths features on the order of 200 km and smaller. The resulting model could be used for as a starting model for further improvements, say using waveforms from in-country seismic networks that are not openly available or smaller-scale studies targeting shorter period waveforms. The model also could be used for source characterization and moment tensor inversion to improve earthquake hazard studies and nuclear explosion monitoring.

58 GEOSCIENCES↗
DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Accelerating full waveform inversion via source stacking and cross-correlations

SUMMARY Accurate synthetic seismic wavefields can now be computed in 3-D earth models using the spectral element method (SEM), which helps improve resolution in full waveform global tomography. However, computational costs are still a challenge. These costs can be reduced by implementing a source stacking method, in which multiple earthquake sources are simultaneously triggered in only one teleseismic SEM simulation. One drawback of this approach is the perceived loss of resolution at depth, in particular because high-amplitude fundamental mode surface waves dominate the summed waveforms, without the possibility of windowing and weighting as in conventional waveform tomography. This can be addressed by redefining the cost-function and computing the cross-correlation wavefield between pairs of stations before each inversion iteration. While the Green’s function between the two stations is not reconstructed as well as in the case of ambient noise tomography, where sources are distributed more uniformly around the globe, this is not a drawback, since the same processing is applied to the 3-D synthetics and to the data, and the source parameters are known to a good approximation. By doing so, we can separate time windows with large energy arrivals corresponding to fundamental mode surface waves. This opens the possibility of designing a weighting scheme to bring out the contribution of overtones and body waves. It also makes it possible to balance the contributions of frequently sampled paths versus rarely sampled ones, as in more conventional tomography. Here we present the results of proof of concept testing of such an approach for a synthetic 3-component long period waveform data set (periods longer than 60 s), computed for 273 globally distributed events in a simple toy 3-D radially anisotropic upper mantle model which contains shear wave anomalies at different scales. We compare the results of inversion of 10 000 s long stacked time-series, starting from a 1-D model, using source stacked waveforms and station-pair cross-correlations of these stacked waveforms in the definition of the cost function. We compute the gradient and the Hessian using normal mode perturbation theory, which avoids the problem of cross-talk encountered when forming the gradient using an adjoint approach. We perform inversions with and without realistic noise added and show that the model can be recovered equally well using one or the other cost function. The proposed approach is computationally very efficient. While application to more realistic synthetic data sets is beyond the scope of this paper, as well as to real data, since that requires additional steps to account for such issues as missing data, we illustrate how this methodology can help inform first order questions such as model resolution in the presence of noise, and trade-offs between different physical parameters (anisotropy, attenuation, crustal structure, etc.) that would be computationally very costly to address adequately, when using conventional full waveform tomography based on single-event wavefield computations.

Romanowicz, Barbara↗