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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2015

Linear Microbunching Gain Estimation Including CSR, LSC And Linac Geometric Impedances In Recirculation Arcs

It is known that microbunching instability (MBI) has been one of the most challenging issues with the design of magnetic compressor chicanes for X-ray FEL or linear colliders, as well as the transport lines for recirculating or energy recovery linacs. To more accurately quantify MBI in a single-pass system and for more complete analyses, we extend our previously developed linear Vlasov solver [1] to incorporate more relevant impedance models into the code, including transient and steady-state coherent synchrotron radiation (CSR), the longitudinal space charge (LSC), and the linac geometric impedance models. Then we self-consistently solve the linearized Vlasov equation for the gain amplification factor. With application of this code to two specially designed recirculation arcs [2], the resultant gain functions and spectra are presented and some results are compared with particle tracking simulation by ELEGANT. We also discuss some underlying physics with inclusion of these collective effects. It is anticipated this more complete analysis can further improve the understanding of the MBI mechanisms and shed light on how to suppress or compensate MBI effects in lattice designs. [1] C. -Y. Tsai et al., Theoretical investigation of coherent synchrotron radiation induced microbunching instability in transport and recirculation arcs, Proceedings of FEL 14, available at http://arxiv.org/abs/1408.5542 [2] D. Douglas et al., Control of Coherent Synchrotron Radiation and Micro-Bunching Effects During Transport of High Brightness Electron Beams, JLAB-ACP-14-1751, available at http://arxiv.org/abs/1403.2318 Authored by Jefferson Science Associates, LLC under U.S. DOE Contract No. DE-AC05-06OR23177.

Tsai, C. -Y.↗
DOE OSTI2022

Enabling New Flexibility in the SUNDIALS Suite of Nonlinear and Differential/Algebraic Equation Solvers

In recent years, the SUite of Nonlinear and DIfferential/ALgebraic equation Solvers (SUNDIALS) has been redesigned to better enable the use of application-specific and third-party algebraic solvers and data structures. Throughout this work, we have adhered to specific guiding principles that minimized the impact to current users while providing maximum flexibility for later evolution of solvers and data structures. The redesign was done through the addition of new linear and nonlinear solvers classes, enhancements to the vector class, and the creation of modern Fortran interfaces. The vast majority of this work has been performed “behind-the-scenes,” with minimal changes to the user interface and no reduction in solver capabilities or performance. These changes allow SUNDIALS users to more easily utilize external solver libraries and create highly customized solvers, enabling greater flexibility on extreme-scale, heterogeneous computational architectures.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Solution algorithms for the two-dimensional Euler equations on unstructured meshes

The objective of the study was to analyze implicit techniques employed in structured grid algorithms for solving two-dimensional Euler equations and extend them to unstructured solvers in order to accelerate convergence rates. A comparison is made between nine different algorithms for both first-order and second-order accurate solutions. Higher-order accuracy is achieved by using multidimensional monotone linear reconstruction procedures. The discussion is illustrated by results for flow over a transonic circular arc.

Whitaker, D. L.↗
DOE OSTI2025

Limitations of Fault-Tolerant Quantum Linear System Solvers for Quantum Power Flow

Quantum computers hold promise for solving problems intractable for classical computers, especially those with high time or space complexity. Practical quantum advantage can be said to exist for such problems when the end-to-end time for solving such a problem using a classical algorithm exceeds that required by a quantum algorithm. Reducing the power flow (PF) problem into a linear system of equations allows for the formulation of quantum PF (QPF) algorithms, which are based on solving methods for quantum linear systems such as the Harrow-Hassidim-Lloyd (HHL) algorithm. Speedup from using QPF algorithms is often claimed to be exponential when compared to classical PF solved by state-of-the-art algorithms. Here, we investigate the potential for practical quantum advantage in solving QPF compared to classical methods on gate-based quantum computers. Notably, this paper does not present a new QPF solving algorithm but scrutinizes the end-to-end complexity of the QPF approach, providing a nuanced evaluation of the purported quantum speedup in this problem. Our analysis establishes a best-case bound for the HHL-based quantum power flow complexity, conclusively demonstrating that the HHL-based method has higher runtime complexity compared to the classical algorithm for solving the direct current power flow (DCPF) and fast decoupled load flow (FDLF) problem. Notably, our analysis and conclusions can be extended to any quantum linear system solver with rigorous performance guarantees, based on the known complexity lower bounds for this problem. Additionally, we establish that for potential practical quantum advantage (PQA) to exist it is necessary to consider DCPF-type problems with a very narrow range of condition number values and readout requirements.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2011

Studying fast wave propagation and absorption at any cyclotron harmonic using a 2D finite element area coordinates wave equation solver

Fourier analysis in the poloidal direction is a standard ingredient in present-day 2D wave equation solvers describing radio frequency waves in hot tokamak plasmas. Although a powerful and elegant technique, Fourier analysis has the disadvantage that a large number of modes is needed to describe the field pattern on a magnetic surface if a short wavelength mode exists on any - even very small - subpart of the particle trajectory. The present paper examines the potential of a method that does not suffer from this drawback: a finite element technique relying on simple linear or cubic area base functions that are defined on irregular elementary surfaces of triangular shape. The wave equation is solved in its weak Galerkin variational form and for realistic 2D tokamak geometry, accounting for the toroidal curvature but assuming the toroidal angle is ignorable, allowing to study the wave pattern for each of the independent toroidal modes excited by the antenna individually.The locally uniform full hot plasma dielectric tensor to all orders in finite Larmor radius was adopted. As the main intended application is the study of fast wave behavior (heating and current drive) at arbitrary harmonics, the wave vector complex amplitude appearing in the dielectric tensor is determined through a local dispersion root evaluation. High frequency fast wave propagation and damping is provided as an illustration in view of possible application of this type of current drive in future high density reactor-like tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Transition Prediction for the 30P30N Airfoil and the CRM-HL using FUN3D

The ability to accurately model transition over high-lift configurations can lead to improved agreement between stationary Reynolds-Averaged Navier-Stokes (RANS) computations and experimental measurements. In this work, selected transport-equation-based RANS models for transition prediction in the NASA FUN3D flow solver are used to simulate flow over the 30P30N three-element airfoil and the High-Lift Common Research Model (CRM-HL). The primary RANS-based transition model is the Langtry-Menter (LM) 𝜸-Re𝜽𝒕 model coupled with the Menter shear-stress transport model. Additionally, the existing capability for transition prediction based on linear stability correlations is used to allow the modeling of transition over multiple elements of the 30P30N configuration. This approach pairs an algebraic transition model with the Spalart-Allmaras (SA) turbulence model that relies on an imposed transition location in FUN3D and the parabolized stability equations as implemented in the LASTRAC code. Predictions based on these different transition prediction approaches and models are compared with each other, experimental data, and previous simulations by evaluating the lift and drag coefficients, the surface-pressure/skin-friction distributions, and the locations of transition onset. Results are presented for multiple angles of attack for the 30P30N airfoil and CRM-HL. For the CRM-HL, a grid resolution study is performed for the LM transition model and the SA turbulence model.

High Lift↗
DOE OSTI2020

Implicit fast sweeping method for hyperbolic systems of conservation laws

Implicit time-accurate methods are often used to integrate stiff problems where explicit schemes impose severe time step restrictions. This paper presents an efficient numerical framework based on the Fast Sweeping Method (FSM) for solving linear and nonlinear hyperbolic systems of conservation laws. The solution at each discrete location is computed by sweeping the numerical domain in several predetermined directions that follow the causality of the characteristic families. The use of a fractional step strategy eliminates the need for a solution selection criterion while one-sided stencils limit the number of sweeps to at most 2 d for d space dimensions. This work focuses on the first-order implicit upwind method since it constitutes the building block for high-order conservative schemes. For problems where the degree of stiffness evolves over time, implicit-explicit hybridization can be accomplished with the same algorithm by simply switching the stencil at each time level. As opposed to traditional implicit solvers, the sweeping method does not require a local time linearization of the fluxes thereby preserving the nonlinear stability properties of the original implicit scheme. It also avoids the large computational and memory requirements associated with solving large block-diagonal systems of equations. Here, a series of one- and two-dimensional test cases are presented for the inviscid Burgers' equation and the reactive Euler equations. The results indicate that the implicit FSM can allow a major reduction in the number of time steps even in the presence of discontinuous solution profiles.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including a real utility network, show good scalability on different computing architectures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

An Algebraic Multilevel Preconditioner with Low-Rank Corrections for Sparse Symmetric Matrices

In this work, we describe a multilevel preconditioning technique for solving sparse symmetric linear systems of equations. This “Multilevel Schur Low-Rank” (MSLR) preconditioner first builds a tree structure $\mathcal{T}$ based on a hierarchical decomposition of the matrix and then computes an approximate inverse of the original matrix level by level. Unlike classical direct solvers, the construction of the MSLR preconditioner follows a top-down traversal of $\mathcal{T}$ and exploits a low-rank property that is satisfied by the difference between the inverses of the local Schur complements and specific blocks of the original matrix. A few steps of the generalized Lanczos tridiagonalization procedure are applied to capture most of this difference. Numerical results are reported to illustrate the efficiency and robustness of the MSLR preconditioner with both two- and three-dimensional discretized PDE problems and with publicly available test problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our “bottom-up” and previous “top-down” approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a “linear for spiky” weak approximation which replaces microscopic “fields” with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics simulations as input to a FEM fluctuating hydrodynamic solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Coupled momentum balance and phase-field solver with fenicsx module

Code solves momentum balance and phase-field equations simultaneously. The differential equations are solved on a discretized domain with appropriate boundary and initial conditions using finite element method. Primary purpose of the code is to simulate brittle fracture under dynamic loading. Constitutive equations are that of linear elasticity with degradation of stress due to fracture. Small strain formulation is used.

Zecevic, Milovan↗
DOE OSTI2019

A Comparison of Classical and Aggregation-Based Algebraic Multigrid Preconditioners for High-Fidelity Simulation of Wind Turbine Incompressible Flows

This paper presents a comparison of parallel strong scaling performance of classical and aggregation algebraic multigrid (AMG) preconditioners in the context of wind turbine simulations. Fluid motion is governed by the incompressible Navier--Stokes equations, discretized in space with control-volume finite elements and in time with an inexact projection scheme using an implicit integrator. A discontinuous-Galerkin sliding-mesh algorithm captures rotor motion. The momentum equations are solved with iterative Krylov methods, preconditioned by symmetric Gauss--Seidel (SGS) in Trilinos and $\ell_1$ SGS in hypre. The mass-continuity equation is solved with GMRES preconditioned by AMG and can account for the majority of simulation time. Reducing this continuity solve time is crucial. Wind turbine simulations present two unique challenges for AMG preconditioned solvers: the computational meshes include strongly anisotropic elements, and mesh motion requires matrix reinitialization and computation of preconditioners at each time step. Detailed timing profiles are presented and analyzed, and best practices are discussed for both classical and aggregation-based AMG. Results are presented for simulations of two different wind turbines with up to 6 billion grid points on two different computer architectures. For moving mesh problems that require linear-system reinitialization, the well-established strategy of amortizing preconditioner setup costs over a large number of time steps to reduce the solve time is no longer valid. Instead, results show that faster time to solution is achieved by reducing preconditioner setup costs at the expense of linear-system solve costs. Standard smoothed aggregation with Chebyshev relaxation was found to perform poorly when compared with classical AMG in terms of solve time and robustness. However, plain aggregation was comparable to classical AMG.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

Applying Motion Constraints Based on Test Data

MSC ADAMS is a simulation software that is used to analyze multibody dynamics. Using user subroutines, it is possible to apply motion constraints to the rigid bodies so that they match the motion profile collected from test data. This presentation describes the process of taking test data and passing it to ADAMS using user subroutines, and uses the Morpheus free-flight 4 test as an example of motion data used for this purpose. Morpheus is the name of a prototype lander vehicle built by NASA that serves as a test bed for various experimental technologies (see backup slides for details) MSC.ADAMS"TM" is used to play back telemetry data (vehicle orientation and position) from each test as the inputs to a 6-DoF general motion constraint (details in backup slides) The MSC.ADAMS"TM" playback simulations allow engineers to examine and analyze flight trajectory as well as observe vehicle motion from any angle and at any playback speed. This facilitates the development of robust and stable control algorithms, increasing reliability and reducing development costs of this developmental engine The simulation also incorporates a 3D model of the artificial hazard field, allowing engineers to visualize and measure performance of the developmental autonomous landing and hazard avoidance technology ADAMS is a multibody dynamics solver. It uses forces, constraints, and mass properties to numerically integrate equations of motion. The ADAMS solver will ask the motion subroutine for position, velocity, and acceleration values at various time steps. Those values must be continuous over the whole time domain. Each degree of freedom in the telemetry data can be examined separately; however, linear interpolation of the telemetry data is invalid, since there will be discontinuities in velocity and acceleration.

Burlone, Michael↗
DOE OSTI2018

An integral equation-based numerical solver for Taylor states in toroidal geometries

Here we present an algorithm for the numerical calculation of Taylor states in toroidal and toroidal-shell geometries using an analytical framework developed for the solution to the time-harmonic Maxwell equations. Taylor states are a special case of what are known as Beltrami fields, or linear force-free fields. The scheme of this work relies on the generalized Debye source representation of Maxwell fields and an integral representation of Beltrami fields which immediately yields a well-conditioned second-kind integral equation. This integral equation has a unique solution whenever the Beltrami parameter λ is not a member of a discrete, countable set of resonances which physically correspond to spontaneous symmetry breaking. Several numerical examples relevant to magnetohydrodynamic equilibria calculations are provided. Lastly, our approach easily generalizes to arbitrary geometries, both bounded and unbounded, and of varying genus.

42 ENGINEERING↗
NASA NTRS2019

Weighted Least-Squares Cell-Average Gradient Construction Methods for the VULCAN-CFD Second-Order Accurate Unstructured-Grid Cell-Centered Finite-Volume Solver

The ability to solve the equations governing the hypersonic turbulent flow of a real gas on unstructured grids using a spatially-elliptic, 2nd-order accurate, cell-centered, finite-volume method has been recently implemented in the VULCAN-CFD code. The construction of cell-average gradients using a weighted linear least-squares method and the use of these gradients in the construction of the inviscid fluxes is the focus of this paper. A comparison of least-squares stencil construction methodologies is presented and approaches to augment the number of cells participating in the stencil while preserving accuracy are explored. Due to our interest in hypersonic flow, a robust multidimensional cell-average gradient limiter procedure that is consistent with the stencil used to construct the cell-average gradients is described and investigated. Canonical problems are computed to illustrate the challenges and investigate the accuracy, robustness and convergence behavior of the cell-average gradient methods on unstructured cell-centered finite-volume grids. Finally, thermally perfect, chemically frozen, Mach 8 turbulent flow of air around a blunt wedge is computed to demonstrate the robustness and convergence behavior of the new method for constructing stencils of use in a weighted linear least-squares gradient method for a hypersonic flow.

White, Jeffery A.↗
DOE OSTI2015

RADIATIVE TRANSFER MODELING OF THE ENIGMATIC SCATTERING POLARIZATION IN THE SOLAR Na i D{sub 1} LINE

The modeling of the peculiar scattering polarization signals observed in some diagnostically important solar resonance lines requires the consideration of the detailed spectral structure of the incident radiation field as well as the possibility of ground level polarization, along with the atom's hyperfine structure and quantum interference between hyperfine F-levels pertaining either to the same fine structure J-level, or to different J-levels of the same term. Here we present a theoretical and numerical approach suitable for solving this complex non-LTE radiative transfer problem. This approach is based on the density-matrix metalevel theory (where each level is viewed as a continuous distribution of sublevels) and on accurate formal solvers of the transfer equations and efficient iterative methods. We show an application to the D-lines of Na i, with emphasis on the enigmatic D{sub 1} line, pointing out the observable signatures of the various physical mechanisms considered. We demonstrate that the linear polarization observed in the core of the D{sub 1} line may be explained by the effect that one gets when the detailed spectral structure of the anisotropic radiation responsible for the optical pumping is taken into account. This physical ingredient is capable of introducing significant scattering polarization in the core of the Na i D{sub 1} line without the need for ground-level polarization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

An Empirical Temperature Variance Source Model in Heated Jets

An acoustic analogy approach is implemented that models the sources of jet noise in heated jets. The equivalent sources of turbulent mixing noise are recognized as the differences between the fluctuating and Favre-averaged Reynolds stresses and enthalpy fluxes. While in a conventional acoustic analogy only Reynolds stress components are scrutinized for their noise generation properties, it is now accepted that a comprehensive source model should include the additional entropy source term. Following Goldstein s generalized acoustic analogy, the set of Euler equations are divided into two sets of equations that govern a non-radiating base flow plus its residual components. When the base flow is considered as a locally parallel mean flow, the residual equations may be rearranged to form an inhomogeneous third-order wave equation. A general solution is written subsequently using a Green s function method while all non-linear terms are treated as the equivalent sources of aerodynamic sound and are modeled accordingly. In a previous study, a specialized Reynolds-averaged Navier-Stokes (RANS) solver was implemented to compute the variance of thermal fluctuations that determine the enthalpy flux source strength. The main objective here is to present an empirical model capable of providing a reasonable estimate of the stagnation temperature variance in a jet. Such a model is parameterized as a function of the mean stagnation temperature gradient in the jet, and is evaluated using commonly available RANS solvers. The ensuing thermal source distribution is compared with measurements as well as computational result from a dedicated RANS solver that employs an enthalpy variance and dissipation rate model. Turbulent mixing noise predictions are presented for a wide range of jet temperature ratios from 1.0 to 3.20.

Khavaran, Abbas↗