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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Accuracy of Partial Core Corrections Using Fourier Transforms in Pseudopotential–Density Functional Theory

Partial core corrections can be important in obtaining an accurate description of nonlinear exchange-correlation functionals and improving the transferability of pseudopotentials. We show that a widely used procedure, which calculates partial core charge density, $ρ^{partial}_{core}$, in Fourier space and then converts it to real space with fast Fourier transforms, can lead to sizable numerical errors of exchange-correlation potentials in the vacuum region. Such errors occur in modeling low-dimensional materials or surfaces with supercells. The loss of accuracy originates from the slow-decaying feature of core charge density in reciprocal space. Numerical errors on the order of 1 eV in the Kohn–Sham energies of unoccupied states can occur in pseudopotential–density functional calculations. The direct calculation of the partial core charge in real space can avoid the numerical errors caused by Fourier transforms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Solving Drift-flux Model Using High-Resolution Spatial Discretization Scheme

Accurate modeling and simulation of the two-phase flow phenomena are critical to the system and safety analysis of light water reactors. Compared to the more complex two-fluid model, the drift-flux model treats the two phases as a mixture, and thus the models are formulated to consider the conservation laws of the mixture. The relative motion between the two phases is realized by constitutive correlations. Although the drift flux models have limitations in certain applications, they are widely used in many applications due to their simplicity and applicability to a wide range of two-phase flow problems. First-order numerical schemes are widely used in existing codes, which introduces excessive numerical diffusions. The objective of this work is to investigate a high-resolution spatial scheme in the application to solve drift-flux two-phase flow problems. In this study, a high-resolution spatial discretization scheme has been investigated in the application of solving drift-flux two-phase flow problem. The scheme is validated using existing experimental results. Compared to the first order scheme, it demonstrated excellent capability in reducing numerical error. Extended work will focus on the comparison of numerical errors from discretization schemes and model uncertainties. (authors)

42 ENGINEERING↗
DOE OSTI2021

Computational general relativistic force-free electrodynamics: I. Multi-coordinate implementation and testing

General relativistic force-free electrodynamics is one possible plasma-limit employed to analyze energetic outflows in which strong magnetic fields are dominant over all inertial phenomena. The amazing images of black hole (BH) shadows from the Galactic Center and the M87 galaxy provide a first direct glimpse into the physics of accretion flows in the most extreme environments of the universe. The efficient extraction of energy in the form of collimated outflows or jets from a rotating BH is directly linked to the topology of the surrounding magnetic field. We aim at providing a tool to numerically model the dynamics of such fields in magnetospheres around compact objects, such as BHs and neutron stars. To do so, we probe their role in the formation of high energy phenomena such as magnetar flares and the highly variable teraelectronvolt emission of some active galactic nuclei. In this work, we present numerical strategies capable of modeling fully dynamical force-free magnetospheres of compact astrophysical objects. Here, we provide implementation details and extensive testing of our implementation of general relativistic force-free electrodynamics in Cartesian and spherical coordinates using the infrastructure of the E INSTEIN T OOLKIT . The employed hyperbolic/parabolic cleaning of numerical errors with full general relativistic compatibility allows for fast advection of numerical errors in dynamical spacetimes. Such fast advection of divergence errors significantly improves the stability of the general relativistic force-free electrodynamics modeling of BH magnetospheres.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Large-Scale Uncertainty and Error Analysis for Time-dependent Fluid/Structure Interactions in Wind Turbine Applications

The following is the final report covering the entire period of this aforementioned grant, June 1, 2011 - May 31, 2013 for the portion of the effort corresponding to Stanford University (SU). SU has partnered with Sandia National Laboratories (PI: Mike S. Eldred) and Purdue University (PI: Dongbin Xiu) to complete this research project and this final report includes those contributions made by the members of the team at Stanford. Dr. Eldred is continuing his contributions to this project under a no-cost extension and his contributions to the overall effort will be detailed at a later time (once his effort has concluded) on a separate project submitted by Sandia National Laboratories. At Stanford, the team is made up of Profs. Alonso, Iaccarino, and Duraisamy, post-doctoral researcher Vinod Lakshminarayan, and graduate student Santiago Padron. At Sandia National Laboratories, the team includes Michael Eldred, Matt Barone, John Jakeman, and Stefan Domino, and at Purdue University, we have Prof. Dongbin Xiu as our main collaborator. The overall objective of this project was to develop a novel, comprehensive methodology for uncertainty quantification by combining stochastic expansions (nonintrusive polynomial chaos and stochastic collocation), the adjoint approach, and fusion with experimental data to account for aleatory and epistemic uncertainties from random variable, random field, and model form sources. The expected outcomes of this activity were detailed in the proposal and are repeated here to set the stage for the results that we have generated during the time period of execution of this project: 1. The rigorous determination of an error budget comprising numerical errors in physical space and statistical errors in stochastic space and its use for optimal allocation of resources; 2. A considerable increase in efficiency when performing uncertainty quantification with a large number of uncertain variables in complex non-linear multi-physics problems; 3. A solution to the long-time integration problem of spectral chaos approaches; 4. A rigorous methodology to account for aleatory and epistemic uncertainties, to emphasize the most important variables via dimension reduction and dimension-adaptive refinement, and to support fusion with experimental data using Bayesian inference; 5. The application of novel methodologies to time-dependent reliability studies in wind turbine applications including a number of efforts relating to the uncertainty quantification in vertical-axis wind turbine applications. In this report, we summarize all accomplishments in the project (during the time period specified) focusing on advances in UQ algorithms and deployment efforts to the wind turbine application area. Detailed publications in each of these areas have also been completed and are available from the respective conference proceedings and journals as detailed in a later section.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Validation of SAS4A/SASSYS-1 for Steady-State Single-Phase Natural Circulation

The development of numerical software for engineering applications requires the validation of the code against experimental benchmark datasets. To support the validation of SAS4A/SASSYS-1 in simulating the single-phase natural circulation within nuclear reactor systems, high-precision steady-state experiments are performed to capture single-phase natural circulation phenomena on an existing scaled facility with comprehensive instrumentation. Forced convection tests are designed precisely capturing the facility’s critical thermal-hydraulic parameters required for one-dimensional modeling, and a comprehensive single-phase natural circulation dataset is obtained with well-documented experimental uncertainty and facility description. Analysis and discussion based on the finalized dataset confirm the dataset’s ability in capturing dominant phenomena and address important physical interpretation of parameters. The dataset reported in this project provides a valuable benchmark resource for the validation of system analysis codes under single-phase natural circulation inside nuclear reactors. Validation of SAS4A/SASSYS-1 is then performed against the obtained benchmark dataset to confirm the capability of its physics model in simulating the steady-state single-phase natural circulation. The experimental facility is modeled in the candidate code. Solution verification is performed using Richardson-extrapolation-based estimators to quantify and restrict numerical errors from discretization. Numerical uncertainty originating from finite maximum pseudo-transient time is also quantified and restricted. Input uncertainty provided by the benchmark dataset is forward propagated through the candidate code, directly quantifying the simulation output in a Monte Carlo approach. The composition of the output uncertainty is further determined by the estimators of Sobol’ indices through a variance-based sensitivity analysis. With uncertainty quantified for each individual condition, detailed comparison between the simulation results and experimental data is performed covering the whole dataset, which shows consistent agreement for all important quantities. The validation activity reported in this project demonstrates that SAS4A/SASSYS-1 can predict the primary parameters with satisfactorily accuracy under steady-state single-phase natural circulation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multiphysics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. Here, for this analysis, a verification, validation, and uncertainty quantification (VVUQ) workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification (UQ) simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. In conclusion, based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias is used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes use of computing resources.

42 ENGINEERING↗
DOE OSTI2018

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multi-physics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. For this analysis a verification, validation and uncertainty quantification workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. Based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias are used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes computing resources.

42 ENGINEERING↗
DOE OSTI2023

Code-verification techniques for the method-of-moments implementation of the magnetic-field integral equation

For computational physics simulations, code verification plays a major role in establishing the credibility of the results by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, surface integral equations, such as the method-of-moments implementation of the magnetic-field integral equation, are frequently used to solve Maxwell's equations on the surfaces of electromagnetic scatterers. These electromagnetic surface integral equations yield many code-verification challenges due to the various sources of numerical error and their possible interactions. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources. We demonstrate the effectiveness of these approaches for cases with and without coding errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Level 2 Milestone: Develop and Incorporate Novel Code Verification of Fundamental Equations in Gemma and Set Up Appropriate Tests

For computational physics simulations, code verification plays a major role in establishing the credibility of the results by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, surface integral equations, such as the method-of-moments implementations of the electric-, magnetic-, and combinedfield integral equations, are frequently used to solve Maxwell’s equations on the surfaces of electromagnetic scatterers. These electromagnetic surface integral equations yield many code-verification challenges due to the various sources of numerical error and their possible interactions. In this report, we provide approaches to separately measure the numerical errors arising from these different error sources. We demonstrate the effectiveness of these approaches in Gemma.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

An efficient algorithm for simulating ensembles of parameterized flow problems

Abstract Many applications of computational fluid dynamics require multiple simulations of a flow under different input conditions. In this paper, a numerical algorithm is developed to efficiently determine a set of such simulations in which the individually independent members of the set are subject to different viscosity coefficients, initial conditions and/or body forces. The proposed scheme, when applied to the flow ensemble, needs to solve a single linear system with multiple right-hand sides, and thus is computationally more efficient than solving for all the simulations separately. We show that the scheme is nonlinearly and long-term stable under certain conditions on the time-step size and a parameter deviation ratio. A rigorous numerical error estimate shows the scheme is of first-order accuracy in time and optimally accurate in space. Several numerical experiments are presented to illustrate the theoretical results.

Mathematics↗
DOE OSTI2024

Manufactured solutions for an electromagnetic slot model

The accurate modeling of electromagnetic penetration is an important topic in computational electromagnetics. Electromagnetic penetration occurs through intentional or inadvertent openings in an otherwise closed electromagnetic scatterer, which prevent the contents from being fully shielded from external fields. To efficiently model electromagnetic penetration, aperture or slot models can be used with surface integral equations to solve Maxwell's equations. A necessary step towards establishing the credibility of these models is to assess the correctness of the implementation of the underlying numerical methods through code verification. Surface integral equations and slot models yield multiple interacting sources of numerical error and other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the electric-field integral equation with a slot model. Finally, we demonstrate the effectiveness of these approaches for a variety of cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Extended Forward Sensitivity Analysis for Uncertainty Quantification

This paper presents the extended forward sensitivity analysis as a method to help uncertainty qualification. By including time step and potentially spatial step as special sensitivity parameters, the forward sensitivity method is extended as one method to quantify numerical errors. Note that by integrating local truncation errors over the whole system through the forward sensitivity analysis process, the generated time step and spatial step sensitivity information reflect global numerical errors. The discretization errors can be systematically compared against uncertainties due to other physical parameters. This extension makes the forward sensitivity method a much more powerful tool to help uncertainty qualification. By knowing the relative sensitivity of time and space steps with other interested physical parameters, the simulation is allowed to run at optimized time and space steps without affecting the confidence of the physical parameter sensitivity results. The time and space steps forward sensitivity analysis method can also replace the traditional time step and grid convergence study with much less computational cost. Two well-defined benchmark problems with manufactured solutions are utilized to demonstrate the method.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Code-verification techniques for the method-of-moments implementation of the combined-field integral equation

Code verification plays an important role in establishing the credibility of computational simulations by assessing the correctness of the implementation of the underlying numerical methods. In computational electromagnetics, the numerical solution to integral equations incurs multiple interacting sources of numerical error, as well as other challenges, which render traditional code-verification approaches ineffective. In this paper, we provide approaches to separately measure the numerical errors arising from these different error sources for the method-of-moments implementation of the combined-field integral equation. Here, we demonstrate the effectiveness of these approaches for cases with and without coding errors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Gravitational waves from binary neutron star mergers with a spectral equation of state

In numerical simulations of binary neutron star systems, the equation of state of the dense neutron star matter is an important factor in determining both the physical realism and the numerical accuracy of the simulations. Some equations of state used in simulations are C 2 or smoother in the pressure/density relationship function, such as a polytropic equation of state, but may not have the flexibility to model stars or remnants of different masses while keeping their radii within known astrophysical constraints. Other equations of state, such as tabular or piece-wise polytropic, may be flexible enough to model additional physics and multiple stars' masses and radii within known constraints, but are not as smooth, resulting in additional numerical error. We will study in this paper a recently developed family of equation of state, using a spectral expansion with sufficient free parameters to allow for a larger flexibility than current polytropic equations of state, and with sufficient smoothness to reduce numerical errors compared to tabulated or piece-wise polytropic equations of state. We perform simulations at three mass ratios with a common chirp mass, using two distinct spectral equations of state, and at multiple numerical resolutions. We evaluate the gravitational waves produced from these simulations, comparing the phase error between resolutions and equations of state, as well as with respect to analytical models. From our simulations we estimate that the phase difference at merger for binaries with a dimensionless weighted tidal deformability difference greater than Δ$\tilde{Λ}$=55 can be captured by the SpEC code for these equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Use of Forward Sensititvity Analysis Method to Improve Code Scaling, Applicability, and Uncertainty (CSAU) Methodology

Since the Code Scaling, Applicability, and Uncertainty (CSAU) methodology was proposed about two decades ago, it has been widely used for new reactor designs and existing LWRs power uprates. In spite of these huge successes, CSAU has been criticized for the need of further improvement, focusing on two main issues - lack of objectiveness and high cost. With the effort to develop next generation safety analysis codes, new opportunities appear to take advantage of new numerical methods, better physical models, and modern uncertainty qualification methods. Forward sensitivity analysis (FSA) directly solves the partial differential equations for parameter sensitivities. Moreover, our work shows that time and space steps can be treated as special sensitivity parameters so that numerical errors can be directly compared with physical uncertainties. When the FSA is implemented in a new advanced system analysis code, CSAU could be significantly improved by quantifying numerical errors and allowing a quantitative PIRT (Q-PIRT) to reduce subjective judgement and improving efficiency. This paper will review the issues related to the current CSAU implementations, introduce FSA, show a simple example to perform FSA, and discuss potential improvements on CSAU with FSA. Finally, the general research direction and requirements to use FSA in an advanced system analysis code will be discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Do genome-scale models need exact solvers or clearer standards?

Constraint-based analysis of genome-scale models (GEMs) arose shortly after the first genome sequences became available. As numerous reviews of the field show, this approach and methodology has proven to be successful in studying a wide range of biological phenomena (McCloskey et al, 2013; Bordbar et al, 2014). However, efforts to expand the user base are impeded by hurdles in correctly formulating these problems to obtain numerical solutions. In particular, in a study entitled “An exact arithmetic toolbox for a consistent and reproducible structural analysis of metabolic network models” (Chindelevitch et al, 2014), the authors apply an exact solver to 88 genome-scale constraint-based models of metabolism. The authors claim that COBRA calculations (Orth et al, 2010) are inconsistent with their results and that many published and actively used (Lee et al, 2007; McCloskey et al, 2013) genome-scale models do support cellular growth in existing studies only because of numerical errors. They base these broad claims on two observations: (i) three reconstructions ( i AF1260, i IT341, and i NJ661) compute feasibly in COBRA, but are infeasible when exact numerical algorithms are used by their software (entitled MONGOOSE); (ii) linear programs generated by MONGOOSE for i IT341 were submitted to the NEOS Server (a Web site that runs linear programs through various solvers) and gave inconsistent results. They further claim that a large percentage of these COBRA models are actually unable to produce biomass flux. Here, we demonstrate that the claims made by Chindelevitch et al (2014) stem from an incorrect parsing of models from files rather than actual problems with numerical error or COBRA computations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Neural networks for large eddy simulations of wall-bounded turbulence: numerical experiments and challenges

Here, we examine the application of neural network-based methods to improve the accuracy of large eddy simulations of incompressible turbulent flows. The networks are trained to learn a mapping between flow features and the subgrid scales, and applied locally and instantaneously—in the same way as traditional physics-based subgrid closures. Models that use only the local resolved strain rate are poorly correlated with the actual subgrid forces obtained from filtering direct numerical simulation data. We see that highly accurate models in a priori testing are inaccurate in forward calculations, owing to the preponderance of numerical errors in implicitly filtered large eddy simulations. A network that accounts for the discretization errors is trained and found to be unstable in a posteriori testing. We identify a number of challenges that the approach faces, including a distribution shift that affects networks that fail to account for numerical errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗