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DOE OSTI2025

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High-temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Multi-scale Coupled Processes Modeling of Fractures as Porous, Interfacial and Granular Systems from Rock Images with the Numerical Manifold Method

Abstract The greatest challenges of rigorously modeling coupled hydro-mechanical processes in fractured rocks at different scales are associated with computational geometry. In addition, selections of continuous or discontinuous models, physical laws, and coupling priorities at different scales based on different geometric features determine the applicability of a numerical model for a certain type of problem. In this study, we present our multi-scale modeling capabilities that have been developed based on the numerical manifold method for analyzing coupled hydro-mechanical processes in fractured rocks. Based on their geometric features, the fractures are modeled as continua—finite-thickness porous zones, and discontinua—discontinuous interfaces and microscale asperities and granular systems. Different governing equations, physical laws, coupling priorities, and approaches for addressing fracture intersections and shearing are then applied to describe these. We applied these models to simulate coupled processes in fractured rocks using realistic geometry obtained from rock images at different scales. We first calculated shearing of a single fracture with different models and demonstrated the impacts of asperities on shearing. We then applied the continuous and discontinuous models to simulate a network of rough fractures, demonstrating that contact dynamics contribute significantly to the geometric, multi-physical evolution of systems where rough fractures are not mineral filled. For a discrete fracture network, our coupled processes modeling demonstrates that shearing of the discrete fractures can have a major impact on stress and pore pressure distribution. Lastly, we applied the discontinuous granular model to simulate evolution of a complex granular system with a deformation band, demonstrating that the deformation band can dominate contact dynamics, the structural and the stress evolution of the granular system.

58 GEOSCIENCES↗

NASA NTRS1976

Computation of scalar far-field patterns of large-aperture antennas

In computer programs used for evaluating the performance of high-gain antennas, efficient numerical methods for calculating the far-field patterns must be used since the majority of computer time and storage requirements may be attributed to this phase of the program. The numerical method most frequently used is the Fast Fourier Transform (FFT), which computes the far field as the Fourier transform of the field distribution in the antenna aperture. A new numerical method that in many applications is superior to the FFT in terms of reducing computer time and storage requirements is described.

Omalley, T. A.↗

DOE OSTI2025

Opportunities and Challenges of Computational Electromagnetics Methods for Superconducting Circuit Quantum Device Modeling: A Practical Review

High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational electromagnetics (CEM) methods. Although the CEM research field is mature, emerging applications can still stress the capabilities of the techniques in use today. The design of superconducting circuit quantum devices falls in this category due to the unconventional material properties and important features of the devices covering nanometer to centimeter scales. Such multiscale devices can stress the fundamental properties of CEM tools which can lead to an increase in simulation times, a loss in accuracy, or even cause no solution to be reliably found. While these challenges are being investigated by CEM researchers, knowledge about them is limited in the broader community of users of these CEM tools. This review is meant to serve as a practical introduction to the fundamental aspects of the major CEM techniques that a researcher may need to choose between to model a device, as well as provide insight into what steps they may take to alleviate some of their challenges. Our focus is on highlighting the main concepts without rigorously deriving all the details, which can be found in many textbooks and articles. After covering the fundamentals, we discuss more advanced topics related to the challenges of modeling multiscale devices with specific examples from superconducting circuit quantum devices. We conclude with a discussion on future research directions that will be valuable for improving the ability to successfully design increasingly more sophisticated superconducting circuit quantum devices. Although our focus and examples are taken from this area, researchers from other fields will still benefit from the details discussed here.

Elkin, Samuel T. [Virginia Tech., Blacksburg]↗

DOE OSTI2016

A Ghost Fluid/Level Set Method for boiling flows and liquid evaporation: Application to the Leidenfrost effect

The development of numerical methods for the direct numerical simulation of two-phase flows with phase change, in the framework of interface capturing or interface tracking methods, is the main topic of this study. We propose a novel numerical method, which allows dealing with both evaporation and boiling at the interface between a liquid and a gas. Indeed, in some specific situations involving very heterogeneous thermodynamic conditions at the interface, the distinction between boiling and evaporation is not always possible. For instance, it can occur for a Leidenfrost droplet; a water drop levitating above a hot plate whose temperature is much higher than the boiling temperature. In this case, boiling occurs in the film of saturated vapor which is entrapped between the bottom of the drop and the plate, whereas the top of the water droplet evaporates in contact of ambient air. The situation can also be ambiguous for a superheated droplet or at the contact line between a liquid and a hot wall whose temperature is higher than the saturation temperature of the liquid. In these situations, the interface temperature can locally reach the saturation temperature (boiling point), for instance near a contact line, and be cooler in other places. Thus, boiling and evaporation can occur simultaneously on different regions of the same liquid interface or occur successively at different times of the history of an evaporating droplet. Standard numerical methods are not able to perform computations in these transient regimes, therefore, we propose in this paper a novel numerical method to achieve this challenging task. Finally, we present several accuracy validations against theoretical solutions and experimental results to strengthen the relevance of this new method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Stochastic simulation of reaction-diffusion systems: A fluctuating-hydrodynamics approach

Here, we develop numerical methods for stochastic reaction-diffusion systems based on approaches used for fluctuating hydrodynamics (FHD). For hydrodynamic systems, the FHD formulation is formally described by stochastic partial differential equations (SPDEs). In the reaction-diffusion systems we consider, our model becomes similar to the reaction-diffusion master equation (RDME) description when our SPDEs are spatially discretized and reactions are modeled as a source term having Poisson fluctuations. However, unlike the RDME, which becomes prohibitively expensive for an increasing number of molecules, our FHD-based description naturally extends from the regime where fluctuations are strong, i.e., each mesoscopic cell has few (reactive) molecules, to regimes with moderate or weak fluctuations, and ultimately to the deterministic limit. By treating diffusion implicitly, we avoid the severe restriction on time step size that limits all methods based on explicit treatments of diffusion and construct numerical methods that are more efficient than RDME methods, without compromising accuracy. Guided by an analysis of the accuracy of the distribution of steady-state fluctuations for the linearized reaction-diffusion model, we construct several two-stage (predictor-corrector) schemes, where diffusion is treated using a stochastic Crank-Nicolson method, and reactions are handled by the stochastic simulation algorithm of Gillespie or a weakly second-order tau leaping method. We find that an implicit midpoint tau leaping scheme attains second-order weak accuracy in the linearized setting and gives an accurate and stable structure factor for a time step size of an order of magnitude larger than the hopping time scale of diffusing molecules. We study the numerical accuracy of our methods for the Schlögl reaction-diffusion model both in and out of thermodynamic equilibrium. We demonstrate and quantify the importance of thermodynamic fluctuations to the formation of a two-dimensional Turing-like pattern and examine the effect of fluctuations on three-dimensional chemical front propagation. Furthermore, by comparing stochastic simulations to deterministic reaction-diffusion simulations, we show that fluctuations accelerate pattern formation in spatially homogeneous systems and lead to a qualitatively different disordered pattern behind a traveling wave.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Applications of numerical optimization methods to helicopter design problems: A survey

A survey of applications of mathematical programming methods is used to improve the design of helicopters and their components. Applications of multivariable search techniques in the finite dimensional space are considered. Five categories of helicopter design problems are considered: (1) conceptual and preliminary design, (2) rotor-system design, (3) airframe structures design, (4) control system design, and (5) flight trajectory planning. Key technical progress in numerical optimization methods relevant to rotorcraft applications are summarized.

Miura, H.↗

NASA NTRS1985

Applications of numerical optimization methods to helicopter design problems - A survey

Miura, H.↗

NASA NTRS1984

Applications of numerical optimization methods to helicopter design problems - A survey

Miura, H.↗

NASA NTRS2014

Modeling and Prediction of the Noise from Non-Axisymmetric Jets

The new source model was combined with the original sound propagation model developed for rectangular jets to produce a new version of the rectangular jet noise prediction code. This code was validated using a set of rectangular nozzles whose geometries were specified by NASA. Nozzles of aspect ratios two, four and eight were studied at jet exit Mach numbers of 0.5, 0.7 and 0.9, for a total of nine cases. Reynolds-averaged Navier-Stokes solutions for these jets were provided to the contactor for use as input to the code. Quantitative comparisons of the predicted azimuthal and polar directivity of the acoustic spectrum were made with experimental data provided by NASA. The results of these comparisons, along with a documentation of the propagation and source models, were reported in a journal article publication (Ref. 4). The complete set of computer codes and computational modules that make up the prediction scheme, along with a user's guide describing their use and example test cases, was provided to NASA as a deliverable of this task. The use of conformal mapping, along with simplified modeling of the mean flow field, for noise propagation modeling was explored for other nozzle geometries, to support the task milestone of developing methods which are applicable to other geometries and flow conditions of interest to NASA. A model to represent twin round jets using this approach was formulated and implemented. A general approach to solving the equations governing sound propagation in a locally parallel nonaxisymmetric jet was developed and implemented, in aid of the tasks and milestones charged with selecting more exact numerical methods for modeling sound propagation, and developing methods that have application to other nozzle geometries. The method is based on expansion of both the mean-flowdependent coefficients in the governing equation and the Green's function in series of orthogonal functions. The method was coded and tested on two analytically prescribed mean flows which were meant to represent noise reduction concepts being considered by NASA. Testing (Ref. 5) showed that the method was feasible for the types of mean flows of interest in jet noise applications. Subsequently, this method was further developed to allow use of mean flow profiles obtained from a Reynolds-averaged Navier-Stokes (RANS) solution of the flow. Preliminary testing of the generalized code was among the last tasks completed under this contract. The stringent noise-reduction goals of NASA's Fundamental Aeronautics Program suggest that, in addition to potentially complex exhaust nozzle geometries, next generation aircraft will also involve tighter integration of the engine with the airframe. Therefore, noise generated and propagated by jet flows in the vicinity of solid surfaces is expected to be quite significant, and reduced-order noise prediction tools will be needed that can deal with such geometries. One important source of noise is that generated by the interaction of a turbulent jet with the edge of a solid surface (edge noise). Such noise is generated, for example, by the passing of the engine exhaust over a shielding surface, such as a wing. Work under this task supported an effort to develop a RANS-based prediction code for edge noise based on an extension of the classical Rapid Distortion Theory (RDT) to transversely sheared base flows (Refs. 6 and 7). The RDT-based theoretical analysis was applied to the generic problem of a turbulent jet interacting with the trailing edge of a flat plate. A code was written to evaluate the formula derived for the spectrum of the noise produced by this interaction and results were compared with data taken at NASA Glenn for a variety of jet/plate configurations and flow conditions (Ref. 8). A longer-term goal of this task was to work toward the development of a high-fidelity model of sound propagation in spatially developing non-axisymmetric jets using direct numerical methods for solving the relevant equations. Working with NASA Glenn Acoustics Branch personnel, numerical methods and boundary conditions appropriate for use in a high-resolution calculation of the full equations governing sound propagation in a steady base flow were identified. Computer codes were then written (by NASA) and tested (by OAI) for an increasingly complex set of flow conditions to validate the methods. The NASA-supplied codes were ported to the High-End Computing resources of the NASA Advanced Supercomputing facility for testing and validation against analytical (where possible) and independent numerical solutions. The cases which were completed during the course of this contract were solutions of the two-dimensional linearized Euler equations with no mean flow, a uniform mean flow and a nonuniform mean flow representative of a parallel flow jet.

Leib, Stewart J.↗

DOE OSTI2023

Comparative verification of hydro-mechanical fracture behavior: Task G of international research project DECOVALEX–2023

Numerical simulations become a necessity when experimental approaches cannot cover the required physical and time scale of interest. One of such area is a simulation of long-term host rock behaviors for nuclear waste disposal and simulation tools involved in the assessment must go through rigorous validation tests. The DECOVALEX project (Development of COupled models and their VAlidation against EXperiments) is dedicated to this purpose by international participants. This work is part of the ongoing phase DECOVALEX–2023 (D–2023, Task G) particularly aiming to simulate fracture behaviors under various conditions. Here, in this study, we cross-verified a variety of numerical methods including continuous and discontinuous approaches against four benchmark exercises with emphasis on numerical accuracy and parameterization of the various numerical approaches. The systematic inter-comparisons of test cases highlight advantages and disadvantages of the different numerical models. Numerical details on discretization effects (e.g. mesh density and orientation) and domain size were investigated in detail for practical applications. It became evident that meticulous attention to mesh resolution and domain size is imperative for achieving accurate numerical simulations, even for static cracks. Moreover, when comparing numerical methods to closed-form solutions for static cracks, all models successfully reproduced the maximum crack opening but encountered challenges near the crack tips. Finally, the paper discusses how to convert between and therefore compare parameters of various numerical approaches. Our benchmark studies reveal that each model necessitates a distinct number of parameters, even in simple scenarios like static crack aperture benchmarks. It is generally more practical to employ fewer parameters to mitigate model over-parameterization and enhance experimental feasibility.

58 GEOSCIENCES↗

NASA NTRS2022

Continuum Covariance Propagation for Understanding Variance Loss in Advective Systems

Motivated by the spurious variance loss encountered during covariance propagation in atmospheric and other large-scale data assimilation systems, we consider the problem for state dynamics governed by the continuity and related hyperbolic partial differential equations. This loss of variance has been attributed to reduced-rank representations of the covariance matrix, as in ensemble methods for example, or else to the use of dissipative numerical methods. Through a combination of analytical work and numerical experiments, we demonstrate that significant variance loss, as well as gain, typically occurs during covariance propagation, even at full rank. The cause of this unusual behavior is a discontinuous change in the continuum covariance dynamics as correlation lengths become small, for instance in the vicinity of sharp gradients in the velocity field. This discontinuity in the covariance dynamics arises from hyperbolicity: the diagonal of the kernel of the covariance operator is a characteristic surface for advective dynamics. Our numerical experiments demonstrate that standard numerical methods for evolving the state are not adequate for propagating the covariance, because16they do not capture the discontinuity in the continuum covariance dynamics as correlations lengths tend to zero. Our analytical and numerical results show that this leads to significant, spurious variance loss in certain regions, and gain in others. The results suggest that developing local covariance propagation methods designed specifically to capture covariance evolution near the diagonal may prove a useful alternative to current methods of covariance propagation.

covariance propagation↗

NASA NTRS2023

Oxidation of Silicon Particles Suspended in Mullite Matrix With Dual-Mode Vacancy Diffusion of Oxygen

Mullite bond coats filled with silicon particles have recently been proposed for the next generation of environmental barrier coatings (EBCs). The sacrificial oxidation of the silicon particles eliminates some of the environmental durability issues associated with traditional EBC designs. To investigate this novel design approach, a mathematical formulation and resulting numerical method have been developed for simulating the oxidation of silicon particles embedded in a mullite matrix. The focus is on the oxidation of the silicon in a dry oxygen environment where the oxidant is presumably oxygen. Oxygen transport from the exterior environment through the mullite is assumed to occur via two lattice defect diffusion mechanisms. As a result, the rate of oxygen transport is dictated by the self-diffusivity of the lattice defects. The numerical method is implemented using the COMSOL Multiphysics® program (COMSOL, Inc.). The method is applied to simulate the oxidation of silicon particles in a mullite pellet in recent oxidation experiments. Numerical results compare favorably with the oxidation behavior observed in the oxidation experiments. The numerical method is also used to investigate the effects of various features of the mullite-silicon particle system on the oxidation behavior.

silicon oxidation↗

DOE OSTI2020

Local Truncation Error-Informed Code Verification

The method of manufactured solutions (MMS) has become increasingly popular in conducting code verification studies on predictive codes, such as nuclear power system codes and computational fluid dynamic codes. The reason for the popularity of this approach is that it can be used when an analytical solution is not available. Using MMS, code developers are able to verify that their code is free of coding errors that impact the observed order of accuracy. While MMS is still an excellent tool for code verification, it does not identify coding errors that are of the same order as the numerical method. This paper presents a method that combines MMS with modified equation analysis (MEA), which calculates the local truncation error (LTE) to identify coding error up to and including the order of the numerical method. This method is referred to as modified equation analysis methd of manufactured solutions (MEAMMS). MEAMMS is then applied to a custom-built code, which solves the shallow water equations, to test the performance of the code verification method. MEAMMS is able to detect all coding errors that impact the implementation of the numerical scheme. To show how MEAMMS is different than MMS, they are both applied to the same first-order numerical method test problem with a first-order coding error. When there are first-order coding errors, only MEAMMS is able to identify them. Finally, this shows that MEAMMS is able to identify a larger set of coding errors while still being able to identify the coding errors MMS is able to identify.

42 ENGINEERING↗

DOE OSTI2018

Modeling the diffusion of heat energy within composites of homogeneous materials using the uncertainty principle

The goal of this paper is to develop a highly accurate and efficient numerical method for the solution of a time-dependent partial differential equation with a piecewise constant coefficient, on a finite interval with periodic boundary conditions. The resulting algorithm can be used, for example, to model the diffusion of heat energy in one space dimension, in the case where the spatial domain represents a medium consisting of two homogeneous materials. The resulting model has, to our knowledge, not yet been solved in closed form through analytical methods, and is difficult to solve using existing numerical methods, thus suggesting an alternative approach. The approach presented in this paper is to represent the solution as a linear combination of wave functions that change frequencies at the interfaces between different materials. It is demonstrated through numerical experiments that using the Uncertainty Principle to construct a basis of such functions, in conjunction with a spectral method, a mathematical model for heat diffusion through different materials can be solved much more efficiently than with conventional time-stepping methods.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1979

Computation of aerodynamic interference effects on oscillating airfoils with controls in ventilated subsonic wind tunnels

Lift interference effects are discussed based on Bland's (1968) integral equation. A mathematical existence theory is utilized for which convergence of the numerical method has been proved for general (square-integrable) downwashes. Airloads are computed using orthogonal airfoil polynomial pairs in conjunction with a collocation method which is numerically equivalent to Galerkin's method and complex least squares. Convergence exhibits exponentially decreasing error with the number n of collocation points for smooth downwashes, whereas errors are proportional to 1/n for discontinuous downwashes. The latter can be reduced to 1/n to the m+1 power with mth-order Richardson extrapolation (by using m = 2, hundredfold error reductions were obtained with only a 13% increase of computer time). Numerical results are presented showing acoustic resonance, as well as the effect of Mach number, ventilation, height-to-chord ratio, and mode shape on wind-tunnel interference. Excellent agreement with experiment is obtained in steady flow, and good agreement is obtained for unsteady flow.

Fromme, J. A.↗

NASA NTRS1989

The computation of thermo-chemical nonequilibrium hypersonic flows

Several conceptual designs for vehicles that would fly in the atmosphere at hypersonic speeds have been developed recently. For the proposed flight conditions the air in the shock layer that envelops the body is at a sufficiently high temperature to cause chemical reaction, vibrational excitation, and ionization. However, these processes occur at finite rates which, when coupled with large convection speeds, cause the gas to be removed from thermo-chemical equilibrium. This non-ideal behavior affects the aerothermal loading on the vehicle and has ramifications in its design. A numerical method to solve the equations that describe these types of flows in 2-D was developed. The state of the gas is represented with seven chemical species, a separate vibrational temperature for each diatomic species, an electron translational temperature, and a mass-average translational-rotational temperature for the heavy particles. The equations for this gas model are solved numerically in a fully coupled fashion using an implicit finite volume time-marching technique. Gauss-Seidel line-relaxation is used to reduce the cost of the solution and flux-dependent differencing is employed to maintain stability. The numerical method was tested against several experiments. The calculated bow shock wave detachment on a sphere and two cones was compared to those measured in ground testing facilities. The computed peak electron number density on a sphere-cone was compared to that measured in a flight test. In each case the results from the numerical method were in excellent agreement with experiment. The technique was used to predict the aerothermal loads on an Aeroassisted Orbital Transfer Vehicle including radiative heating. These results indicate that the current physical model of high temperature air is appropriate and that the numerical algorithm is capable of treating this class of flows.

Candler, Graham↗

NASA NTRS1993

A new flux conserving Newton's method scheme for the two-dimensional, steady Navier-Stokes equations

A new numerical method is developed for the solution of the two-dimensional, steady Navier-Stokes equations. The method that is presented differs in significant ways from the established numerical methods for solving the Navier-Stokes equations. The major differences are described. First, the focus of the present method is on satisfying flux conservation in an integral formulation, rather than on simulating conservation laws in their differential form. Second, the present approach provides a unified treatment of the dependent variables and their unknown derivatives. All are treated as unknowns together to be solved for through simulating local and global flux conservation. Third, fluxes are balanced at cell interfaces without the use of interpolation or flux limiters. Fourth, flux conservation is achieved through the use of discrete regions known as conservation elements and solution elements. These elements are not the same as the standard control volumes used in the finite volume method. Fifth, the discrete approximation obtained on each solution element is a functional solution of both the integral and differential form of the Navier-Stokes equations. Finally, the method that is presented is a highly localized approach in which the coupling to nearby cells is only in one direction for each spatial coordinate, and involves only the immediately adjacent cells. A general third-order formulation for the steady, compressible Navier-Stokes equations is presented, and then a Newton's method scheme is developed for the solution of incompressible, low Reynolds number channel flow. It is shown that the Jacobian matrix is nearly block diagonal if the nonlinear system of discrete equations is arranged approximately and a proper pivoting strategy is used. Numerical results are presented for Reynolds numbers of 100, 1000, and 2000. Finally, it is shown that the present scheme can resolve the developing channel flow boundary layer using as few as six to ten cells per channel width, depending on the Reynolds number.

Scott, James R.↗