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NASA NTRS1999

High Order Approximations for Compressible Fluid Dynamics on Unstructured and Cartesian Meshes

The development of high-order accurate numerical discretization techniques for irregular domains and meshes is often cited as one of the remaining challenges facing the field of computational fluid dynamics. In structural mechanics, the advantages of high-order finite element approximation are widely recognized. This is especially true when high-order element approximation is combined with element refinement (h-p refinement). In computational fluid dynamics, high-order discretization methods are infrequently used in the computation of compressible fluid flow. The hyperbolic nature of the governing equations and the presence of solution discontinuities makes high-order accuracy difficult to achieve. Consequently, second-order accurate methods are still predominately used in industrial applications even though evidence suggests that high-order methods may offer a way to significantly improve the resolution and accuracy for these calculations. To address this important topic, a special course was jointly organized by the Applied Vehicle Technology Panel of NATO's Research and Technology Organization (RTO), the von Karman Institute for Fluid Dynamics, and the Numerical Aerospace Simulation Division at the NASA Ames Research Center. The NATO RTO sponsored course entitled "Higher Order Discretization Methods in Computational Fluid Dynamics" was held September 14-18, 1998 at the von Karman Institute for Fluid Dynamics in Belgium and September 21-25, 1998 at the NASA Ames Research Center in the United States. During this special course, lecturers from Europe and the United States gave a series of comprehensive lectures on advanced topics related to the high-order numerical discretization of partial differential equations with primary emphasis given to computational fluid dynamics (CFD). Additional consideration was given to topics in computational physics such as the high-order discretization of the Hamilton-Jacobi, Helmholtz, and elasticity equations. This volume consists of five articles prepared by the special course lecturers. These articles should be of particular relevance to those readers with an interest in numerical discretization techniques which generalize to very high-order accuracy. The articles of Professors Abgrall and Shu consider the mathematical formulation of high-order accurate finite volume schemes utilizing essentially non-oscillatory (ENO) and weighted essentially non-oscillatory (WENO) reconstruction together with upwind flux evaluation. These formulations are particularly effective in computing numerical solutions of conservation laws containing solution discontinuities. Careful attention is given by the authors to implementational issues and techniques for improving the overall efficiency of these methods. The article of Professor Cockburn discusses the discontinuous Galerkin finite element method. This method naturally extends to high-order accuracy and has an interpretation as a finite volume method. Cockburn addresses two important issues associated with the discontinuous Galerkin method: controlling spurious extrema near solution discontinuities via "limiting" and the extension to second order advective-diffusive equations (joint work with Shu). The articles of Dr. Henderson and Professor Schwab consider the mathematical formulation and implementation of the h-p finite element methods using hierarchical basis functions and adaptive mesh refinement. These methods are particularly useful in computing high-order accurate solutions containing perturbative layers and corner singularities. Additional flexibility is obtained using a mortar FEM technique whereby nonconforming elements are interfaced together. Numerous examples are given by Henderson applying the h-p FEM method to the simulation of turbulence and turbulence transition.

Barth, Timothy↗
DOE OSTI2022

One-loop matching for quark dipole operators in a gradient-flow scheme

The quark chromoelectric dipole (qCEDM) operator is a CP-violating operator describing, at hadronic energies, beyond-the-standard-model contributions to the electric dipole moment of particles with nonzero spin. In this paper we define renormalized dipole operators in a regularization-independent scheme using the gradient flow, and we perform the matching at one loop in perturbation theory to renormalized operators of the same and lower dimension in the more familiar MS scheme. We also determine the matching coefficients for the quark chromo-magnetic dipole operator (qCMDM), which contributes for example to matrix elements relevant to CP-violating and CP-conserving kaon decays. The calculation provides a basis for future lattice QCD computations of hadronic matrix elements of the qCEDM and qCMDM operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

High order interpolation of magnetic fields with vector potential reconstruction for particle simulations

We propose a method for interpolating divergence-free continuous magnetic fields via vector potential reconstruction using Hermite interpolation, which ensures high-order continuity for applications requiring adaptive, high-order ordinary differential equation (ODE) integrators, such as the Dormand-Prince method. The method provides C(m) continuity and achieves high-order accuracy, making it particularly suited for particle trajectory integration and Poincaré section analysis under optimal integration order and timestep adjustments. Through numerical experiments, we demonstrate that the Hermite interpolation method preserves volume and continuity, which are critical for conserving toroidal canonical momentum and magnetic moment in guiding center simulations, especially over long-term trajectory integration. Furthermore, we analyze the impact of insufficient derivative continuity on Runge-Kutta schemes and show how it degrades accuracy at low error tolerances, introducing discontinuity-induced truncation errors. Lastly, we demonstrate performant Poincaré section analysis in two relevant settings of field data collocated from finite element meshes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Efficient Bayesian inference with latent Hamiltonian neural networks in No-U-Turn Sampling

When sampling for Bayesian inference, one popular approach in the computational field is to use Hamiltonian Monte Carlo (HMC) and specifically the No-U-Turn Sampler (NUTS), which automatically decides the end time of the Hamiltonian trajectory. However, HMC and NUTS can require numerous numerical gradients of the target density and can prove slow in practice when relying on computationally expensive forward models. We propose Latent Hamiltonian neural networks (L-HNNs) with HMC and NUTS for solving Bayesian inference problems. Once trained, L-HNNs do not require numerical gradients of the target density during sampling, and hence numerous evaluations of the forward computational model. Moreover, L-HNNs satisfy important properties such as perfect time reversibility and Hamiltonian conservation, making them well-suited for use within HMC and NUTS because stationarity can be shown. We also propose the integration of L-HNNs in an online error monitoring scheme, in which numerical gradients of the target density are used for a few samples whenever the L-HNNs prediction errors are large. This online error monitor scheme prevents sample degeneracy in regions of low probability density and ensures robust uncertainty quantification. We demonstrate L-HNNs in NUTS with online error monitoring on several analytical examples involving complex, heavy-tailed, and high-local-curvature probability densities. We then demonstrate the applicability of L-HNNs in NUTS to two computational case studies, namely the Allen-Cahn stochastic partial differential equation and an elliptic partial differential equation with 25 and 50 inference parameters, respectively. Overall, the L-HNNs in NUTS with online error monitoring satisfactorily inferred these probability densities. In conclusion, compared to traditional NUTS, L-HNNs in NUTS with online error monitoring required 1–2 orders of magnitude fewer numerical gradients of the target density and improved the effective sample size (ESS) per gradient (which is a measure of both the sampling quality and the computational expense) by an order of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Gauge-invariant renormalization of four-quark operators

We study the renormalization of four-quark operators in one-loop perturbation theory. We employ a coordinate-space gauge-invariant renormalization scheme (GIRS), which can be advantageous compared to other schemes, especially in nonperturbative lattice investigations. From our perturbative calculations, we extract the conversion factors between GIRS and the modified minimal subtraction scheme ( MS ¯ ) at the next-to-leading order. As a by-product, we also obtain the relevant anomalous dimensions in the GIRS scheme. A formidable issue in the study of the four-quark operators is that operators with different Dirac matrices mix among themselves upon renormalization. We focus on both parity-conserving and parity-violating four-quark operators, which change flavor numbers by two units ( Δ F = 2 ). The extraction of the conversion factors entails the calculation of two-point Green’s functions involving products of two four-quark operators, as well as three-point Green’s functions with one four-quark and two bilinear operators. The significance of our results lies in their potential to refine our understanding of QCD phenomena, offering insights into the precision of Cabibbo-Kobayashi-Maskawa (CKM) matrix elements and shedding light on the nonperturbative treatment of complex mixing patterns associated with four-quark operators. Published by the American Physical Society 2024

Constantinou, M. (ORCID:0000000269881745)↗
NASA NTRS1975

A fast semidirect method for computing transonic aerodynamic flows

A fast, semidirect, iterative computational method, previously introduced for finite-difference solution of subsonic and slightly supercritical flow over airfoils, is extended both to apply to strongly supercritical conditions and to include full second-order accuracy in computing inviscid flows over airfoils. The nonlinear small-disturbance equations are solved iteratively by a direct, linear, elliptic solver. General, fully conservative, type-dependent difference equations are formulated, including parabolic- and shock-point transition operators that provide consistency with the integral conservation laws. These equations specialize to either first-order or to fully second-order-accurate equations. Various free parameters are evaluated for rapid convergence of the first-order scheme. Resulting pressure distributions and computing times are compared with the improved Murman-Cole line-relaxation method.

Martin, E. D.↗
NASA NTRS1981

Analysis of cracks emanating from a circular hole in unidirectional fiber reinforced composites, part 2

An analytical method is developed for cracks emanating from a circular hole in an off-axis unidirectional fiber-reinforced composite. The method which is formulated by using conservation laws of elasticity and fundamental relationships in anisotropic fracture mechanics, provides a convenient and accurate means to examine the complicated crack behavior, when used in conjunction with a suitable numerical scheme such as the finite element method. The formulation is eventually reduced to a system of linear algebraic equations of mixed-mode stress intensity factors. Fracture parameters, describing crack-tip deformation and fracture in the composite, are obtained explicitly. Effects of material anisotropy and crack/hole geometry are examined also. Of particular interest are the energy release rates associated with crack extension; their values are evaluated for various cases. Results show that mixed-mode stress intensity factors and energy release rates associated with the cracks emanating from a hole change very appreciably with fiber orientation in the composite. K sub 1 and G increase monotonically with increasing theta; but K sub 2 reaches its maximum at theta = 45 deg, and then decreases gradually as theta increases further.

Wang, S. S.↗
NASA NTRS1990

Three-dimensional simulation of vortex breakdown

The integral form of the complete, unsteady, compressible, three-dimensional Navier-Stokes equations in the conservation form, cast in generalized coordinate system, are solved, numerically, to simulate the vortex breakdown phenomenon. The inviscid fluxes are discretized using Roe's upwind-biased flux-difference splitting scheme and the viscous fluxes are discretized using central differencing. Time integration is performed using a backward Euler ADI (alternating direction implicit) scheme. A full approximation multigrid is used to accelerate the convergence to steady state.

Kuruvila, G.↗
DOE OSTI2024

Digital bead modeling for wire-arc directed energy deposition

Prediction of 2D cross-section and full 3D geometry for stacked weld beads is critical for the outcome of wire-arc directed energy deposition (DED) parts; however, most additive path planning software packages model beads as extrusions of a rectangle. Weld beads are not rectangular, and the resulting shape is dependent upon physics effects at the moment of deposition. Physics phenomena such as the geometry of the underlying surface, the heat input of the welding mode, and the direction of gravity contribute to bead shape. Here, this paper presents a novel implicit modeling method that discretizes a 2D area or 3D volume of space into pixels or voxels and constructs fields based on these physics phenomena. The fields are combined using a weighting scheme trained on 3D scan measurements of welds and wire-arc DED prints. Pixels or voxels are added until the known amount of deposited volume has been achieved. Thereby, a strong conservation of mass principle is applied to the process. Utilizing machine learning techniques, the present model can be trained on a database of scans allowing for the representation of a wide variety of prints. Results show that this method can produce predictions with realistic bead morphology and sub-millimeter form error.

Bead geometry modeling↗
DOE OSTI2024

The collisional particle-in-cell method for the Vlasov–Maxwell–Landau equations

We introduce an extension of the particle-in-cell method that captures the Landau collisional effects in the Vlasov–Maxwell–Landau equations. The method arises from a regularisation of the variational formulation of the Landau equation, leading to a discretisation of the collision operator that conserves mass, charge, momentum and energy, while increasing the (regularised) entropy. The collisional effects appear as a fully deterministic effective force, thus the method does not require any transport–collision splitting. The scheme can be used in arbitrary dimension, and for a general interaction, including the Coulomb case. We validate the scheme on scenarios such as the Landau damping, the two-stream instability and the Weibel instability, demonstrating its effectiveness in the numerical simulation of plasma.

Bailo, Rafael (ORCID:0000000180183799)↗
DOE OSTI2023

Learning Distribution Grid Topologies: A Tutorial

Unveiling feeder topologies from data is of paramount importance to advance situational awareness and proper utilization of smart resources in power distribution grids. This tutorial summarizes, contrasts, and establishes useful links between recent works on topology identification and detection schemes that have been proposed for power distribution grids. The primary focus is to highlight methods that overcome the limited availability of measurement devices in distribution grids, while enhancing topology estimates using conservation laws of power-flow physics and structural properties of feeders. Grid data from phasor measurement units or smart meters can be collected either passively in the traditional way, or actively, upon actuating grid resources and measuring the feeder's voltage response. Analytical claims on feeder identifiability and detectability are reviewed under disparate meter placement scenarios. Such topology learning claims can be attained exactly or approximately so via algorithmic solutions with various levels of computational complexity, ranging from least-squares fits to convex optimization problems, and from polynomial-time searches over graphs to mixed-integer programs. Although the emphasis is on radial single-phase feeders, extensions to meshed and/or multiphase circuits are sometimes possible and discussed. Here this tutorial aspires to provide researchers and engineers with knowledge of the current state-of-the-art in tractable distribution grid learning and insights into future directions of work.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1990

Asymptotic-induced numerical methods for conservation laws

Asymptotic-induced methods are presented for the numerical solution of hyperbolic conservation laws with or without viscosity. The methods consist of multiple stages. The first stage is to obtain a first approximation by using a first-order method, such as the Godunov scheme. Subsequent stages of the method involve solving internal-layer problems identified by using techniques derived via asymptotics. Finally, a residual correction increases the accuracy of the scheme. The method is derived and justified with singular perturbation techniques.

Garbey, Marc↗
NASA NTRS1992

Development of a fractional-step method for the unsteady incompressible Navier-Stokes equations in generalized coordinate systems

A fractional step method is developed for solving the time-dependent three-dimensional incompressible Navier-Stokes equations in generalized coordinate systems. The primitive variable formulation uses the pressure, defined at the center of the computational cell, and the volume fluxes across the faces of the cells as the dependent variables, instead of the Cartesian components of the velocity. This choice is equivalent to using the contravariant velocity components in a staggered grid multiplied by the volume of the computational cell. The governing equations are discretized by finite volumes using a staggered mesh system. The solution of the continuity equation is decoupled from the momentum equations by a fractional step method which enforces mass conservation by solving a Poisson equation. This procedure, combined with the consistent approximations of the geometric quantities, is done to satisfy the discretized mass conservation equation to machine accuracy, as well as to gain the favorable convergence properties of the Poisson solver. The momentum equations are solved by an approximate factorization method, and a novel ZEBRA scheme with four-color ordering is devised for the efficient solution of the Poisson equation. Several two- and three-dimensional laminar test cases are computed and compared with other numerical and experimental results to validate the solution method. Good agreement is obtained in all cases.

Rosenfeld, Moshe↗
NASA NTRS1976

Comparison of bit synchronization schemes using AM and summed clocks

This paper considers bit synchronization through the use of a separate clock signal which is either amplitude modulated onto or summed with the data signal. For continuous data transmission, such schemes are known to be inferior, in the sense of efficient use of power, to schemes which derive synchronization directly from the data signal. However, these techniques have application in burst systems such as spacecraft command systems, and in systems where receiver simplicity is more important than power conservation. For systems in which the composite data-clock signal subsequently modulates an RF carrier, it is shown that the summed clock signal performs slightly better than the AM clock signal, and that for both signal types, the optimum allocation of power between data and clock is approximately 9:1.

Geist, J. M.↗
NASA NTRS1979

Vector processor algorithms for transonic flow calculations

This paper discusses a number of algorithms for solving the transonic full-potential equation in conservative form on a vector computer, such as the CDC STAR-100 or the CRAY-1. Recent research with the 'artificial density' method for transonics has led to development of some new iteration schemes which take advantage of vector-computer architecture without suffering significant loss of convergence rate. Several of these more promising schemes are described and 2-D and 3-D results are shown comparing the computational rates on the STAR and CRAY vector computers, and the CYBER-175 serial computer. Schemes included are: (1) Checkerboard SOR, (2) Checkerboard Leapfrog, (3) odd-even vertical line SOR, and (4) odd-even horizontal line SOR.

South, J. C., Jr.↗
NASA NTRS1996

Hybrid Grid Techniques for Propulsion Applications

During the past decade, computational simulation of fluid flow for propulsion activities has progressed significantly, and many notable successes have been reported in the literature. However, the generation of a high quality mesh for such problems has often been reported as a pacing item. Hence, much effort has been expended to speed this portion of the simulation process. Several approaches have evolved for grid generation. Two of the most common are structured multi-block, and unstructured based procedures. Structured grids tend to be computationally efficient, and have high aspect ratio cells necessary for efficently resolving viscous layers. Structured multi-block grids may or may not exhibit grid line continuity across the block interface. This relaxation of the continuity constraint at the interface is intended to ease the grid generation process, which is still time consuming. Flow solvers supporting non-contiguous interfaces require specialized interpolation procedures which may not ensure conservation at the interface. Unstructured or generalized indexing data structures offer greater flexibility, but require explicit connectivity information and are not easy to generate for three dimensional configurations. In addition, unstructured mesh based schemes tend to be less efficient and it is difficult to resolve viscous layers. Recently hybrid or generalized element solution and grid generation techniques have been developed with the objective of combining the attractive features of both structured and unstructured techniques. In the present work, recently developed procedures for hybrid grid generation and flow simulation are critically evaluated, and compared to existing structured and unstructured procedures in terms of accuracy and computational requirements.

Koomullil, Roy P.↗
NASA NTRS1985

Approximate-factorization schemes for solving the transonic full-potential equation

The present paper provides a general discussion of approximate-factorization techniques applied to the transonic full-potential equation. Giving particular attention to the AF2 approximate-factorization scheme. This scheme was first introduced by Ballhaus and Steger (1975) for solving the low-frequency (unsteady), transonic small-disturbance equation. The full-potential equation algorithm is examined, taking into account the governing equations, grid generation, the artificial density scheme (spatial differencing), the alternating direction implicit scheme, the AF2 iteration scheme, temporal damping, and boundary conditions. Computed results are also presented. It is shown that fast, fully-implicit algorithms of the approximate-factorization variety are both efficient and reliable for solving the conservative full-potential equation.

Holst, T. L.↗
NASA NTRS2011

Waterhammer Transient Simulation and Model Anchoring for the Robotic Lunar Lander Propulsion System

Waterhammer transients have the potential to adversely impact propulsion system design if not properly addressed. Waterhammer can potentially lead to system plumbing, and component damage. Multi-thruster propulsion systems also develop constructive/destructive wave interference which becomes difficult to predict without detailed models. Therefore, it is important to sufficiently characterize propulsion system waterhammer in order to develop a robust design with minimal impact to other systems. A risk reduction activity was performed at Marshall Space Flight Center to develop a tool for estimating waterhammer through the use of anchored simulation for the Robotic Lunar Lander (RLL) propulsion system design. Testing was performed to simulate waterhammer surges due to rapid valve closure and consisted of twenty-two series of waterhammer tests, resulting in more than 300 valve actuations. These tests were performed using different valve actuation schemes and three system pressures. Data from the valve characterization tests were used to anchor the models that employed MSCSoftware.EASY5 v.2010 to model transient fluid phenomena by using transient forms of mass and energy conservation. The anchoring process was performed by comparing initial model results to experimental data and then iterating the model input to match the simulation results with the experimental data. The models provide good correlation with experimental results, supporting the use of EASY5 as a tool to model fluid transients and provide a baseline for future RLL system modeling. This paper addresses tasks performed during the waterhammer risk reduction activity for the RLL propulsion system. The problem of waterhammer simulation anchoring as applied to the RLL system is discussed with results from the corresponding experimental valve tests. Important factors for waterhammer mitigation are discussed along with potential design impacts to the RLL propulsion system.

Stein, William B.↗