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DOE OSTI2025

Toward engineering lattice structures with the material point method (MPM)

This study examines the potential of two variants of the material point method—the generalized interpolation material point (GIMP) and dual domain material point (DDMP) methods—in developing a robust computational framework for engineering lattice structures under different loading conditions. The study begins with assessing the ability of the two methods in predicting elastic buckling phenomena using column geometries with and without initial geometric imperfections. The results indicate that both methods effectively capture buckling phenomena when initial geometric imperfections are introduced. After this verification step, we create several models of tetrahedral lattice structures with varying strut diameter and orientation and subject them to quasi-static loading. We then validate the numerical results using laboratory test results. The results show that, while both methods accurately predict load–displacement curves in the pre-buckling regime, their predictive capabilities diminish in the post-buckling regime. Through visual comparison between the numerical and experimental deformed shapes, it appears that the discrepancies between model and experimental results are attributed to initial geometric imperfections in the lattices that occurred during 3D printing. We then establish a second set of lattice models where different types of initial geometric imperfections are considered. The results from these models show that imperfections have a negligible influence in the pre-buckling regime but affect the behavior considerably in the post-buckling regime. As a final step in this work, we subject the lattice models to impact loading and employ hypothetical soft and stiff materials. These results show that the lattice stiffness, which depends on material stiffness, strut diameter, and orientation, significantly influences the ability of a lattice structure to resist impact. In particular, we find that a stiffer lattice (i.e., one made with a stiff material and thicker struts) is capable of absorbing more energy than a softer one during impact. Although material nonlinearities, inelasticity, and detailed contact formulations are not considered in this study, the findings obtained herein lay the groundwork for engineering lattice structures under extreme loading conditions through a simulation-driven framework based on particle-based methods.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Implicit Multirate GARK Methods

This article considers multirate generalized-structure additively partitioned Runge–Kutta methods for solving stiff systems of ordinary differential equations with multiple time scales. These methods treat different partitions of the system with different timesteps for a more targeted and efficient solution compared to monolithic single rate approaches. With implicit methods used across all partitions, methods must find a balance between stability and the cost of solving nonlinear equations for the stages. In order to characterize this important trade-off, we explore multirate coupling strategies, problems for assessing linear stability, and techniques to efficiently implement Newton iterations for stage equations. Unlike much of the existing multirate stability analysis which is limited in scope to particular methods, we present general statements on stability and describe fundamental limitations for certain types of multirate schemes. New implicit multirate methods up to fourth order are derived, and their accuracy and efficiency properties are verified with numerical tests.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

The W4 method: A new multi-dimensional root-finding scheme for nonlinear systems of equations

We propose a new class of method for solving nonlinear systems of equations, which, among other things, has four nice features: (i) it is inspired by the mathematical property of damped oscillators, (ii) it can be regarded as a simple extension to the Newton-Raphson (NR) method, (iii) it has the same local convergence as the NR method does, (iv) it has a significantly wider convergence region or the global convergence than that of the NR method. In this article, we present the evidence of these properties, applying our new method to some examples and comparing it with the NR method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Efficient shallow Ritz method for 1D diffusion problems

This paper studies the shallow Ritz method for solving the one-dimensional diffusion problem. It is shown that the shallow Ritz method improves the order of approximation dramatically for non-smooth problems. To realize this optimal or nearly optimal order of the shallow Ritz approximation, we develop a damped block Newton (dBN) method that alternates between updates of the linear and non-linear parameters. Per each iteration, the linear and the non-linear parameters are updated by exact inversion and one step of a modified, damped Newton method applied to a reduced non-linear system, respectively. The computational cost of each dBN iteration is $\mathcal{O}$(n). Starting with the non-linear parameters as a uniform partition of the interval, numerical experiments show that the dBN is capable of efficiently moving mesh points to nearly optimal locations. In conclusion, to improve the efficiency of the dBN further, we propose an adaptive damped block Newton (AdBN) method by combining the dBN with the adaptive neuron enhancement (ANE) method [28].

Diffusion problems↗

DOE OSTI2026

Enhancing photoionization rate calculations in low-temperature plasmas using spectral methods

Photoionization plays a central role in the development of streamer discharges and other non-equilibrium plasma phenomena. It creates seed electrons, which are essential for positive streamer propagation, allowing the ionization front to move forward. Because of this, accurate modeling of photoionization is very important for predicting streamer behavior and plasma evolution. The photoionization process in air (N 2 – O 2 mixture) is often described by the Zheleznyak model (1982). This model is usually solved through Helmholtz-type equations that approximate the Zheleznyak photoionization model (Zheleznyak et al. 1982) as Partial Differential Equations (PDEs). Conventional numerical methods, such as the Finite Difference Method (FDM) or Finite Volume Method (FVM), are widely used to solve these equations. Although they are prevalent, the computational cost of these methods due to their need for matrix operations and iterative solver is demanding. To address this challenge, this work develops a spectral solver based on the Fast Fourier Transform (FFT) combined with Discrete Cosine Transform (DCT) and Discrete Sine Transform (DST) to calculate the photoionization rate efficiently in an axisymmetric cylindrical domain. This method naturally satisfies the boundary conditions used in the model and converts the PDE into algebraic ones in spectral space. Thus, avoids the need for iterative matrix solvers. When compared with FDM results, it is demonstrated that the new solver not only maintains accuracy, but also reduces the computational cost, showing a performance increase of approximately 100 compared to FDM over a wide range of problem sizes. The method is parallelized using Message Passing Interface (MPI) and has been integrated into a fluid plasma model for streamer simulation. Here, this FFT-based approach provides a fast and reliable alternative for calculating photoionization in fluid models, helping large-scale plasma simulations run faster and efficiently, and allows higher-resolution simulation without extra computational cost.

Axisymmetric system↗

DOE OSTI2022

Large-eddy simulation of non-vaporizing sprays using the spectral-element method

Predictive simulations of high-pressure sprays require accurate representation of the turbulent gaseous flow field generated by liquid jet. Typically, the accuracy that can be obtained with low-order numerical methods (e.g. finite volume, finite element) is limited by stability issues in fine grids and the order of convergence of the method. In this work, we resolve the turbulent flow field in an Eulerian manner using the high-order spectral element method, coupled with a Lagrangian parcels approach to model the atomizing liquid jet. Large eddy simulations of single-hole sprays under non-evaporative conditions were conducted and compared against experimental data from Margot et al. (2008) and Spray A data from the Engine Combustion Network. The sensitivity of liquid penetration and droplet sizes to different breakup model parameters was studied. The effect of different numerical parameters, such as polynomial order of the solution (grid resolution), on liquid penetration was also analyzed. The method achieved grid-independent results using p-refinement, achieving finer resolution (by a factor of x 1.7 - x 3.5) in the gas-phase solution than in state-of-the-art simulations using the finite-volume method. Here the results showed good agreement with experimental data, demonstrating the ability of the current method to accurately capture liquid penetration and the shape of the spray.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Transported PDF Modeling of Compressible Turbulent Reactive Flows by using the Eulerian Monte Carlo Fields Method

Although the transported probability density function (PDF) method has been developed for decades, its application has been mainly focused on the low-Mach number flow problems. This work extends the transported PDF method to compressible flow problems. The Eulerian Monte Carlo fields (EMCF) solution method is employed to solve the transported PDF equation for compressible flow problems. A pseudo stagnation enthalpy is introduced and its stochastic partial differential equation is derived to ensure total energy conservation numerically. A new mixing model called interaction by partial exchange with mean (IPEM) is introduced to expand the available choices of mixing models for the EMCF method. The consistency of the EMCF method is examined for solving the transported PDF equation. Numerical implementation details are discussed, such as the density coupling between the compressible flow solver and the EMCF solver, discretization schemes for the mixing terms and the stochastic terms. The implemented compressible flow solver coupled with the EMCF solver is verified and validated in a series of test cases with increasing level of complexity, ranging from a statistically one-dimensional turbulent mixing layer to a self-excited resonance model rocket combustor. It is observed that in general with the increase of compressibility, there is an increase in the sensitivity of the modeling results to the different models and algorithms. This makes it necessary to develop a thorough understanding of the model sensitivity in order to develop a robust and accurate simulation solver for highly compressible turbulent reactive flows. The thermo-acoustic instability inside the model rocket combustor case is captured reasonably, which demonstrates the overall capability of the developed compressible turbulent combustion solver based on the transported PDF method.

42 ENGINEERING↗

DOE OSTI2026

Negative fluxes and cell-miss errors in the random ray method

The random ray method is a recently developed stochastic method for solving neutral particle transport problems based on the method of characteristics. Perhaps surprisingly for a characteristics-based method using flat sources, we note that the random ray method can produce negative fluxes which may be numerically troublesome in several situations. These occur most severely in fixed source problems where the source is in a region with a small cross section. Additionally, we briefly discuss another source of bias which can occur in similar situations, namely a ray missing a mesh with a strong source and small cross section, resulting in the entirety of the source being unphysically deposited locally. This paper describes the mechanism by which negative fluxes may occur and several different methods to mitigate their effects. These fixes are tested on an eigenvalue problem, a ‘fusion-like’ shielding problem, and a shielding problem featuring an adjoint calculation. Even when extremely coarse random ray quadratures are used such that 20%–30% of cells are missed during a given iteration, use of the preferred fix technique ensures local flux tally errors remain trivial (below 1%). The preferred fix is now the default option in SCONE and OpenMC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

A divergence-free constrained magnetic field interpolation method for scattered data

An interpolation method to evaluate magnetic fields, given its unstructured and scattered magnetic data, is presented. The method is based on the reconstruction of the global magnetic field using a superposition of orthogonal functions. The coefficients of the expansion are obtained by minimizing a cost function defined as the L2 norm of the difference between the ground truth and the reconstructed magnetic field evaluated on the training data. The divergence-free condition is incorporated as a constraint in the cost function, allowing the method to achieve arbitrarily small errors in the magnetic field divergence. An exponential decay of the approximation error is observed and compared with the less favorable algebraic decay of local splines. Compared to local methods involving computationally expensive search algorithms, the proposed method exhibits a significant reduction of the computational complexity of the field evaluation, while maintaining a small error in the divergence even in the presence of magnetic islands and stochasticity. Finally, applications to the computation of Poincaré sections using data obtained from numerical solutions of the magnetohydrodynamic equations in toroidal geometry are presented and compared with local methods currently in use.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗

DOE OSTI2023

Additive Polynomial Time Integrators, Part I: Framework and Fully Implicit-Explicit Collocation Methods

In this paper we generalize the polynomial time integration framework to additively partitioned initial value problems. The framework we present is general and enables the construction of many new families of additive integrators with arbitrary order-of-accuracy and varying degree of implicitness. In this first work, we focus on a new class of implicit-explicit polynomial block methods that are based on fully implicit Runge–Kutta methods with Radau nodes and that possess high stage order. Here, we show that the new fully implicit-explicit (FIMEX) integrators have improved stability compared to existing IMEX Runge–Kutta methods, while also being more computationally efficient due to recent developments in preconditioning techniques for solving the associated systems of nonlinear equations. For PDEs on periodic domains where the implicit component is trivial to invert, we will show how parallelization of the right-hand side evaluations can be exploited to obtain significant speedup compared to existing serial IMEX Runge–Kutta methods. For parallel (in space) finite element discretizations, the new methods can achieve orders of magnitude better accuracy than existing IMEX Runge–Kutta methods and/or achieve a given accuracy several times times faster in terms of computational runtime.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Rotational symmetry relation for efficient response function generation in the coarse mesh transport method COMET

The coarse mesh transport code COMET is a continuous energy hybrid stochastic-deterministic neutronics solver with high fidelity and formidable computation speed in solving reactor core problems. Its method is based on the incident flux expansion theory. In this work, we take advantage of the local geometric symmetry in many reactor cores lattices (e.g., fuel lattices and reflector blocks) to develop relations among the flux response expansion coefficients for symmetric surfaces to further improve the computational efficiency of the COMET response function generation tool (method). This is done by a rigorous derivation of the transformation matrices for the angular and spatial expansion moments resulting from a rotation of a coarse mesh by an arbitrary angle. The relations for the response coefficients for the symmetric surfaces can be then written as the Kronecker product of those transformation matrices. The method is implemented into COMET and tested on two advanced high temperature reactor (AHTR) full-length single assembly benchmark problems. The COMET results using the response function library based on the symmetry relations were compared to those using the library directly generated by continuous energy Monte Carlo for all surfaces. It was found that the eigenvalues and stripe-wise fission densities using the two libraries are in statistical agreement as expected. This indicates that the new method maintains the high fidelity of the original COMET method while improving the computational efficiency in the response function generation by 270% to 400%, depending on the local geometric symmetry. This method also reduces the size of the response function library by the same magnitude (270% to 400%). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1945

Graphical and analytical methods for the determination of a flow of a compressible fluid around an obstacle

Chaplygin introduced the hodograph method in the theory of compressible fluid flows and developed a method for constructing stream functions of such flows. This method, which has been extensively used in investigation of compressible fluid flows, is limited in certain respects. The expression for the stream function obtained in this manner can represent only certain types of flow patterns. In general, flow patterns obtained in this way cannot represent the whole flow around an obstacle, but only a part of such a flow, and therefore several expressions are needed in order to obtain the whole flow. On the other hand, in many instances it is important to have a single expression representing the whole flow. Recently Von Karman and Tsien constructed more general types of stream functions, but only by replacing the true pressure density relation by the linear pressure-specific volume relation so that their method is essential limited to flows the maximum Mach number of which is not too large. In a companion report the author derived a new formula for stream functions based on the true pressure density relation. It is not subject to the limitations of the Chaplygin method. In the present report this formula is employed to construct two-dimensional subsonic compressible fluid flows around a body similar in shape to a given symmetric obstacle. The methods described in the report are illustrated by numerical examples.

FLOW, COMPRESSIBLE-MEASUREMENT↗

NASA NTRS1994

Coupling equivalent plate and finite element formulations in multiple-method structural analyses

A coupled multiple-method analysis procedure for use late in conceptual design or early in preliminary design of aircraft structures is described. Using this method, aircraft wing structures are represented with equivalent plate models, and structural details such as engine/pylon structure, landing gear, or a 'stick' model of a fuselage are represented with beam finite element models. These two analysis methods are implemented in an integrated multiple-method formulation that involves the assembly and solution of a combined set of linear equations. The corresponding solution vector contains coefficients of the polynomials that describe the deflection of the wing and also the components of translations and rotations at the joints of the beam members. Two alternative approaches for coupling the methods are investigated; one using transition finite elements and the other using Lagrange multipliers. The coupled formulation is applied to the static analysis and vibration analysis of a conceptual design model of a fighter aircraft. The results from the coupled method are compared with corresponding results from an analysis in which the entire model is composed of finite elements.

VIBRATION ANALYSIS↗

NASA NTRS2017

Treatment of Overlapping Gaseous Absorption with the Correlated-k Method in Hot Jupiter and Brown Dwarf Atmosphere Models

The correlated-k method is frequently used to speed up radiation calculations in both one-dimensional and three-dimensional atmosphere models. An inherent difficulty with this method is how to treat overlapping absorption, i.e. absorption by more than one gas in a given spectral region. We have evaluated the applicability of three different methods in hot Jupiter and brown dwarf atmosphere models, all of which have been previously applied within models in the literature: (i) Random overlap, both with and without resorting and rebinning, (ii) equivalent extinction and (iii) pre-mixing of opacities, where (i) and (ii) combine k-coefficients for different gases to obtain k-coefficients for a mixture of gases, while (iii) calculates k-coefficients for a given mixture from the corresponding mixed line-by-line opacities. We find that the random overlap method is the most accurate and flexible of these treatments, and is fast enough to be used in one-dimensional models with resorting and rebinning. In three-dimensional models such as GCMs it is too slow, however, and equivalent extinction can provide a speed-up of at least a factor of three with only a minor loss of accuracy while at the same time retaining the flexibility gained by combining k-coefficients computed for each gas individually. Pre-mixed opacities are significantly less flexible, and we also find that particular care must be taken when using this method in order to to adequately resolve steep variations in composition at important chemical equilibrium boundaries. We use the random overlap method with resorting and rebinning in our one-dimensional atmosphere model and equivalent extinction in our GCM, which allows us to e.g. consistently treat the feedback of non-equilibrium chemistry on the total opacity and therefore the calculated P-T profiles in our models.

atmospheres↗

NASA NTRS2020

Assessing the Impacts of Two Averaging Methods on AIRS Level 3 Monthly Products and Multi-Year Monthly Means

The Atmospheric Infrared Sounder (AIRS) onboard NASA’s Aqua satellite provides more than 16 years of data. Its monthly gridded (Level 3) product has been widely used for climate research and applications. Since counts of successful soundings in a grid cell are used to derive monthly averages, this “Averaged By Observations (ABO)” approach effectively gives equal importance to all participating soundings within a month. It is conceivable, then, that days with more observations due to day-to-day orbit shift and regimes with better retrieval skills, will contribute disproportionately to the monthly average within a cell. Alternatively, the AIRS Level 3 monthly product can be produced through an "Averaged By Days (ABD)” approach, where the monthly mean in a grid cell is a simple average of the daily means. The effects of these averaging methods on the AIRS version 6 monthly product are assessed quantitatively using temperature and water vapor at surface and 500hPa. The ABO method results in a warmer (slightly colder) global mean temperature at surface (500hPa) and a drier global mean water vapor than ABD method. The AIRS multi-year monthly mean temperature and water vapor from both methods are also compared with the Modern-Era Retrospective analysis for Research and Applications – 2 (MERRA-2) product and evaluated with a simulation experiment, indicating the ABD method has less error and is more closely correlated with MERRA-2. In summary, the ABD method is recommended for future versions of the AIRS Level 3 monthly product and more data services supporting Level 3 aggregation are needed.

AIRS↗

NASA NTRSDate not supplied

Edge-Based Viscous Method for Mixed-Element Node-Centered Finite-Volume Solvers

A novel, efficient, edge-based viscous (EBV) discretization method has been recently developed, implemented in a practical, unstructured-grid, node-centered, finite-volume flow solver, and applied to viscous-kernel computations that include evaluations of meanflow viscous fluxes, turbulence-model and chemistry-model diffusion terms, and the corresponding Jacobian contributions. Initially, the EBV method had been implemented for tetrahedral grids and demonstrated multifold acceleration of all viscous-kernel computations. This paper presents an extension of the EBV method for mixed-element grids. In addition to the primal edges of a given mixed-element grid, virtual edges are introduced to connect cell nodes that are not connected by a primal edge. The EBV method uses an efficient loop over all (primal and virtual) edges and features a compact discretization stencil based on the nearest neighbors. This study verifies the EBV method and assesses its efficiency on mixed-element grids by comparing the EBV solution accuracy and iterative convergence with those of well-established solutions obtained using a cell-based viscous (CBV) discretization method. The EBV solver’s memory footprint is optimized and often smaller than the memory footprint of the CBV solver. A multifold speedup is demonstrated for all viscous-kernel computations resulting in significant reduction of the time to solutions for several benchmark mixed-element-grid computations, including simulations of a flow around NASA’s juncture-flow model and a hypersonic, chemically reacting flow around a blunt body.

CFD↗

NASA NTRSDate not supplied

Edge-Based Viscous Method for Mixed-Element Node-Centered Finite-Volume Solvers

Edge-based viscous method↗