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

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Role of artificial viscosity in Euler and Navier-Stokes solvers

A method is proposed to determine directly the amount of artificial viscosity needed for stability using an eigenvalue analysis for a finite difference representation of the Navier-Stokes equations. The stability and growth of small perturbations about a steady flow over airfoils are analyzed for various amounts of artificial viscosity. The eigenvalues were determined for a small time-dependent perturbation about a steady inviscid flow over an NACA 0012 airfoil at a Mach number of 0.8 and angle of attack of 0 deg. The method has been applied to inviscid flows here, but as discussed is also applicable to viscous flows. The movement of the eigenvalue constellation with respect to the amount of artificial viscosity is studied. The stability boundaries as a function of the amount of artificial viscosity from both the eigenvalue analysis and the time-marching scheme are also presented. The eigenvalue procedure not only allows for determining the effect of varying amounts of artificial viscosity, but also for the effects of different forms of artificial viscosity.

Mahajan, Aparajit J.↗
NASA NTRS2018

Development of a Detailed Surface Chemistry Framework in DSMC

A generalized finite-rate surface chemistry framework incorporating a comprehensive list of reaction mechanisms is developed and implemented into the Direct Simulation Monte Carlo (DSMC) solver SPARTA (Stochastic PArallel Rarefied-gas Time-accurate Analyzer). The various mechanisms include adsorption, desorption, Eley-Rideal (ER), and several types of Langmuir-Hinshelwood (LH) mechanisms. The approach is to stochastically model the various competing reactions occurring on a set of active sites. Both gas-surface (e.g., adsorption, ER) and pure-surface (e.g., desorption) reaction mechanisms are incorporated, and the framework also includes catalytic or surface altering mechanisms involving the participation of the bulk-phase species (e.g., bulk carbon atoms). Marschall and MacLean developed a general formulation in which multiple phases and surface sites are used and a similar convention is adopted in the current work. Expressions for the microscopic parameters of reaction probabilities (for gas-surface reactions) and frequencies (for pure-surface reactions) that are required for DSMC are derived from the surface properties and macroscopic parameters such as rate constants, sticking coefficients, etc. The energy and angular distributions of the products are specified according to the reaction type and input parameters. This framework also presents physically consistent procedures to accurately compute the reaction probabilities and frequencies in the case of multiple reactions. The result is a modeling tool with a wide variety of surface reactions characterized via user-specified reaction rate constants, surface properties and parameters.

Surface Chemistry↗
DOE OSTI2024

Dynamic population balance in molecular-level simulations of hypersonic flows

This report summarizes the work towards developing stochastic weighted particle methods (SWPM) for future application in hypersonic flows. Extensive changes to Sandia’s direct simulation Monte Carlo (DSMC) solver, SPARTA (Stochastic Particle Real Time Analyzer), were made to enable the necessary particle splitting and reduction capabilities for SWPM. The results from one-dimensional Couette and Fourier flows suggest that SWPM can reproduce the correct transport for a large range of Knudsen numbers with adequate accuracy. The associated velocity and temperature profiles are in good agreement with DSMC. An issue with particle placement during particle number reduction, is identified, to which, a simple but effective solution based on minimizing the center of mass error is proposed. High Mach wheel flows are simulated using the SWPM and DSMC methods. SWPM is capable of providing nearly an order of magnitude increase in efficiency over DSMC while retaining high accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Integrated geometry and grid generation system for complex configurations

A grid generation system was developed that enables grid generation for complex configurations. The system called ICEM/CFD is described and its role in computational fluid dynamics (CFD) applications is presented. The capabilities of the system include full computer aided design (CAD), grid generation on the actual CAD geometry definition using robust surface projection algorithms, interfacing easily with known CAD packages through common file formats for geometry transfer, grid quality evaluation of the volume grid, coupling boundary condition set-up for block faces with grid topology generation, multi-block grid generation with or without point continuity and block to block interface requirement, and generating grid files directly compatible with known flow solvers. The interactive and integrated approach to the problem of computational grid generation not only substantially reduces manpower time but also increases the flexibility of later grid modifications and enhancements which is required in an environment where CFD is integrated into a product design cycle.

Akdag, Vedat↗
NASA NTRS1992

The semi-discrete Galerkin finite element modelling of compressible viscous flow past an airfoil

A method is developed to solve the two-dimensional, steady, compressible, turbulent boundary-layer equations and is coupled to an existing Euler solver for attached transonic airfoil analysis problems. The boundary-layer formulation utilizes the semi-discrete Galerkin (SDG) method to model the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby permitting the use of a uniform finite element grid which provides high resolution near the wall and automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes, through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past NACA 0012 and RAE 2822 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack. All results show good agreement with experiment, and the coupled code proved to be a computationally-efficient and accurate airfoil analysis tool.

Meade, Andrew J., Jr.↗
NASA NTRS1993

Semi-discrete Galerkin solution of the compressible boundary-layer equations with viscous-inviscid interaction

A semi-discrete Galerkin (SDG) method is under development to model attached, turbulent, and compressible boundary layers for transonic airfoil analysis problems. For the boundary-layer formulation the method models the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby providing high resolution near the wall and permitting the use of a uniform finite element grid which automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past RAE 2822 and NACA 0012 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack.

Day, Brad A.↗
DOE OSTI2022

Modeling rarefied gas chemistry with QuiPS, a novel quasi-particle method

The goal of this work is to build up the capability of quasi-particle simulation (QuiPS), a novel flow solver, such that it can adequately model the rarefied portion of an atmospheric reentry trajectory. Direct simulation Monte Carlo (DSMC) is the conventional solver for such conditions, but struggles to resolve transient flows, trace species, and high-level internal energy states due to stochastic noise. Quasi-particle simulation (QuiPS) is a novel Boltzmann solver that describes a system with a discretized, truncated velocity distribution function. The resulting fixed-velocity, variable weight quasi-particles enable smooth variation of macroscopic properties. The distribution function description enables the use of a variance-reduced collision model, greatly minimizing expense near equilibrium. This work presents the addition of a neutral air chemistry model to QuiPS and some demonstrative 0D simulations. The explicit representation of internal distributions in QuiPS reveals some of the flaws in existing physics models. Overall, variance reduction, a key feature of QuiPS, can greatly reduce expense of multi-dimensional calculations, but is only cheaper when the gas composition is near chemical equilibrium.

42 ENGINEERING↗
DOE OSTI2024

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1974

Parallel tridiagonal equation solvers

Three parallel algorithms were compared for the direct solution of tridiagonal linear systems of equations. The algorithms are suitable for computers such as ILLIAC 4 and CDC STAR. For array computers similar to ILLIAC 4, cyclic odd-even reduction has the least operation count for highly structured sets of equations, and recursive doubling has the least count for relatively unstructured sets of equations. Since the difference in operation counts for these two algorithms is not substantial, their relative running times may be more related to overhead operations, which are not measured in this paper. The third algorithm, based on Buneman's Poisson solver, has more arithmetic operations than the others, and appears to be the least favorable. For pipeline computers similar to CDC STAR, cyclic odd-even reduction appears to be the most preferable algorithm for all cases.

Stone, H. S.↗
NASA NTRS2004

Development of a Flexible Framework for Hypersonic Navier-Stoke Space Shuttle Orbiter Meshes

A flexible framework constructing block structured volume grids for hypersonic Navier-Strokes flow simulations was developed for the analysis of the Shuttle Orbiter Columbia. The development of the framework, which was partially basedon the requirements of the primary flow solvers used resulted in an ability to directly correlate solutions contributed by participating groups on a common surface mesh. A foundation was built through the assessment of differences between differnt solvers, which provided confidence for independent assessment of other damage scenarios by team members. The framework draws on the experience of NASA Langley and NASA Ames Research Centers in structured grid generation, and consists of a grid generation, and consist of a grid generation process implemented through a division of responsibilities. The nominal division of labor consisted of NASA Johnson Space Center coordinating the damage scenarios to be analyzed by the Aerothermodynamics Columbia Accident Investigation (ACAI) team, Ames developing the surface grids that described the computational volume about the Orbiter, and Langley improving grid quality of Ames generated data and constructing the final computational volume grids. Distributing the work among the participant in th ACAI team resulted in significantl less time required to construct complete meshes than possible by any individual participant. The approach demonstrated that the One-NASA grid generation team could sustain the demand of for five new meshes to explore new damage scenarios within an aggressive time-line.

Alter, Stephen J.↗
DOE OSTI2026

Fast solvers for tokamak fluid models with PETSc

Multigrid (MG) is widely recognized as a highly effective solver for the model problem, the Laplacian, but textbook MG fails on most problems of interest. MG methods have been applied to complex, real-world applications with careful consideration of the physical model and discretization. In this work we develop the first step in applying MG methods to science and engineering relevant magnetohydrodynamics (MHD) tokamak models in the M3D-C1 (https://m3dc1.pppl.gov) fusion energy science code. The semi-implicit time integrator in M3D-C1 is composed of many linear solves. The implicit advance of the momentum equation is the most challenging and is the focus of this work. The current production solver in M3D-C1 is a block Jacobi (BJ) preconditioner within a Krylov solver, where blocks group degrees of freedom on planes of constant toroidal coordinate. BJ convergence degrades as the number of planes increases due to the spectral properties of the matrix preconditioned with BJ. The partially magnetic field-aligned, regular toroidal grid structure in M3D-C1 is amenable to semi-coarsening geometric MG in the toroidal direction. This paper develops such a solver and demonstrates competitive performance on a runaway electron model of a SPARC (https://cfs.energy/technology/sparc) disruption, and superior robustness on a stellarator model on which the BJ solver fails to converge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Numerical Investigation of Fluid Flow and Space Charge in Liquid Argon Time Projection Chamber (LArTPC) Detectors

Overview This project focused on developing a high-fidelity numerical framework to simulate the multiphysics environment within Liquid Argon Time Projection Chamber (LArTPC) detectors. The primary objective was to characterize the complex interplay between ion transport, background fluid dynamics, and electric field distortions—a critical factor for the calibration and sensitivity of next-generation High Energy Physics experiments, such as DUNE. Technical Achievements The research successfully yielded a hybrid numerical space-charge solver utilizing a Cell-Centered Finite Volume Method (FVM) for ion transport coupled with a Finite Element Method (FEM) for electric potential. Key accomplishments include: • Verification & Validation: The 3-D solver was rigorously verified against 1-D analytical solutions, demonstrating high numerical accuracy in predicting space-charge-induced field deviations. • Field Distortion Analysis: 3D simulations revealed that space charge effects introduce significant non-uniformities in the electric field. Critically, the research identified that background LAr flow velocities, when comparable to ion drift velocities, markedly exacerbate these distortions. • Technology Transfer: The resulting source code and comprehensive user manuals were successfully transferred to collaborators at Fermilab, providing a portable computational tool for the broader scientific community. Challenges and Future Directions While the space-charge solver achieved all performance metrics, the integrated fluid dynamics modeling encountered convergence challenges stemming from the extreme 200-fold disparity in length scales between the detector's 37 mm inlet pipes and the 8-meter global domain. To address this, the project has identified a clear technical pivot toward Hierarchical Geometric Adaptive Mesh Refinement (HG-AMR). By implementing an h-type refinement strategy with hanging nodes, future iterations of this solver will be capable of resolving localized high-gradient inlet flows without the prohibitive computational costs of regular grids. This advancement, combined with data-driven uncertainty quantification based on MicroBooNE-style calibration, will enable the precise modeling of detector responses in large-scale cryogenic environments where direct measurement remains difficult. Impact The computational tools developed under this award provide a foundation for enhancing the energy resolution and spatial reconstruction of noble liquid detectors. By bridging the gap between theoretical fluid dynamics and experimental field calibration, this work supports the DOE’s mission to advance the frontiers of neutrino physics and dark matter detection.

42 ENGINEERING↗
DOE OSTI2022

Comparison of spherical harmonics method and discrete ordinates method for radiative transfer in a turbulent jet flame

Here, in this study, we systematically compared the accuracy and computational cost of two popular solution methods for the radiative transfer equation (RTE): the spherical harmonics method (P N ) and the discrete ordinates method (DOM). We first investigated convergence characteristics of different orders of P N and DOM in a series of 1D homogeneous configurations with varying optical thicknesses. Both solvers perform better for optically thicker cases. The accuracy of P N methods increases with its order, , but the gain in accuracy reduces with the increase in , i.e., improvement of P 7 over P 5 is less than that of P 3 over P 1 . This decreasing trend becomes more prominent as the optical thickness decreases. On the other hand, DOM’s accuracy increases almost linearly with the increase in the number of ordinates (or polar angles in this study) in all cases. While comparing the directional profile of radiative intensity, both solvers perform better when the radiative intensity is more isotropic. These solvers were then connected with a full spectrum k-distribution (FSK) spectral model and used to perform radiation-coupled simulations of a turbulent jet flame in an axi-symmetric cylindrical domain. Results obtained from P 1 to P 7 approximations for P N , and 2 x 4, 4 x 4, 4 x 8, 8 x 8 finite angles for DOM are compared with that from an optically thin model, and a reference solution from line-by-line (LBL) photon Monte Carlo (PMC) method. The choice of radiation solver shows a noticeable impact on the temperature distribution of the flame. The P N solvers lead to slightly higher radiant fractions and the DOM solvers lead to slightly lower radiant fractions than the PMC benchmark solution. Finally, the computational costs of each of these solvers are also reported and an intermittent evaluation / time blending scheme to improve the computational efficiency of radiation solvers in radiation-coupled simulations are also demonstrated.

42 ENGINEERING↗
NASA NTRS2022

Recommended Direct Simulation Monte Carlo Collision Model Parameters for Reacting Methane Flows

While hydrocarbon combustion and gas-surface interactions have been simulated for a variety of applications in continuum solvers, such processes have been rarely investigated in Direct Simulation Monte Carlo (DSMC). Thus Variable Hard/Soft Sphere (VHS/VSS)collision parameters are not available for most molecules of interest in the decomposition of methane, a significant pyrolysis gas product and potential atmospheric species for Titan re-entries. As these properties are essential for accurate modeling of gas transport and thermochemical effects, a method must be devised to compute them for use in DSMC. In this study, the methodology outlined in Stephani et al is utilized to compute the VHS/VSS parameters by fitting the Ω(1,1)and Ω(2,2) collision integrals [1]. These collision integrals are typically computed from intermolecular potentials and are used in CFD simulations to calculate transport properties such as viscosity, thermal conductivity, and diffusion. This approach ensures consistency between micro-scale collisions and macro-scale transport properties. To produce the necessary collision integrals needed for the fitting routine, we utilize the method described by Laricchiuta et al, where collision integrals are computed based on the constituent particles’ polarizability and effective electron number [2].Preliminary computations of pure-species Ω(1,1)and Ω(2,2)collision integrals produced from the coupled approach of Stephani et al and Laricchiuta et al for methane show good agreement with those computed via available ab-initio Potential Energy Surface Computations, as seen in Figure 1. Above 300K, no more than 12% deviation is observed between the two results over the temperature range of the fitted PES data [3].Current results of this study include full collision-specificVSS transport properties for a complex-species mixture involving major byproducts of pure methane decomposition. Targeted final results will include a comprehensive list of VSS parameters relevant toDSMC simulations of Titan atmospheric entry, based on the reduced kinetic model of Savajano et al [4].

M R Gosma↗
NASA NTRS1994

Accelerated panel methods using the fast multipole method

Panel methods are commonly used in computational fluid dynamics for the solution of potential flow problems. The methods are a numerical technique based on the surface distribution of singularity elements. The solution is the process of finding the strength of the singularity elements distributed over the body's surface. This process involves the solution of the matrix problem Pq = p' for a set of unknowns q. The Fast Multipole Method is used to directly compute q without using matrix solvers. The algorithm works in O(N) time for N points, a great improvement over standard matrix solvers. In panel methods, the surface of a body is divided into a series of quadrilateral panels. The methods involve the computation of the influence of all other panels on each individual panel. The influence is based on the surface distribution, though this can be approximated by the area for distant panels. An alternative approximation, though with arbitrary accuracy, is to develop a multipole expansion about the center of the panel to describe the effect of a given panel on distant points in space. The expansion is based on the moments of the panel, thus allow the use of various surface distributions without changing the basic algorithm, just the computation of the various moments. The expansions are then manipulated in a tree walk to develop Taylor series expansions about a point in space which describe the effect of all distant panels on any point within a volume of convergence. The effect of near panels then needs to be computed directly, but the effect of all distant panels can be computed by simply evaluating the resulting expansion. The Fast Multipole Method has been applied to panel methods for the solution of source and doublet distributions. A major feature of the algorithm is that the algorithm does not change to derive the potential and velocity for sources and doublets. The same expansions can be used for both sources and doublets. Since the velocity is related to the potential, and the doublet potential is related to the z-component of the source velocity, all values can be derived from the same expansion by taking a series of partial derivatives. This requires more expansion terms to be kept since terms are lost in the process of taking partial derivatives. Thus to maintain accuracy for the doublet computation, more terms are required than if just evaluating for sources. The resulting Fast Multipole code should then parallelize better than classical panel methods due to the locality of data dependencies found in the Fast Multipole Method. Theoretically the parallelized code should execute in O(log N) time with O(N) processors, though this is not practical. Ongoing work includes implementing the parallel accelerated panel method, including methods to improve the load balancing of the problem by taking advantage of the known geometry of panels, and to encorporate sensitivity analysis into the algorithm.

Leathrum, James F., Jr.↗
DOE OSTI2022

A hybrid adaptive multiresolution approach for the efficient simulation of reactive flows

Computational studies that use block-structured adaptive mesh refinement (AMR) approaches suffer from unnecessarily high mesh resolution in regions adjacent to important solution features. This deficiency limits the performance of AMR codes. In this work a novel hybrid adaptive multiresolution (HAMR) approach to AMR-based calculations is introduced to address this issue. The multiresolution (MR) smoothness indicators are used to identify regions of smoothness on the mesh where the computational cost of individual physics solvers may be decreased by replacing direct calculations with interpolation. We suggest an approach to balance the errors due to the adaptive discretization and the interpolation of physics quantities such that the overall accuracy of the HAMR solution is consistent with that of the MR-driven AMR solution. The performance of the HAMR scheme is evaluated for a range of test problems, from pure hydrodynamics to turbulent combustion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Nek5000 developments in support of industry and the NRC

This year, the Nuclear Energy Advanced Modeling Simulation program (NEAMS) thermal-hydraulics verification and validation (V&V) work has focused in three areas of Nek5000 V&V-driven development. First, in a close collaborative effort with the U. S. Nuclear Regulatory Commission (NRC) staff, we have continued V&V efforts for the HYMERES-2 project using the OECD/NEA sponsored testing in the PSI PANDA facility. This year’s focus of ANL-NRC collaboration involves Nek5000 setups and validation for a range of problems relevant to and including the HYMERES-2 benchmark from PSI. The primary outcome of this year efforts is a more efficient geometry and inlet modeling simplification after a careful sensitivity study of the inlet profiles and pipe geometries. The resulting modeling choice of a short recycling/fully-developed turbulent inlet is within the experimental uncertainty estimate. This finding simplifies the next step of the cross-V&V HYMERES-2 project. In addition, the ANL team continue to provide assistance to the NRC staff in the form of Nek5000 application support in general and on the use of the HPC platforms of ALCF and INL in particular. This supports the NRC’s assessment of Nek5000 for use with the NRC Blue CRAB code suite. Second, we have implemented and tested more robust model of URANS, namely the k – τ model, a variant of the k-ω model, along with other improvements to RANS Nek5000 modeling in general. Because of its demonstrated robustness and stability, the k – τ model is the only RANS model that has been implemented in the new GPU version of the Nek5000 code, nekRS. Lastly, we report the initial implementation of Jacobian-free Newton Krylov approach to the direct Newton method for steady fluid solvers aimed at acceleration of RANS modeling and at IC improvement for LES campaigns. Also leveraging the Exascale Computing Project (ECP) ANL/CEED & SMR team’s software development effort to support NEAMS problems at large scale of the advanced computing architectures, NekRS, a GPU variant of Nek5000, built on top of kernels from libParanumal using OCCA for portability, has been successfully run on the full system of Summit (4608 nodes, 27648 GPUs).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1988

Newton solution of inviscid and viscous problems

The application of Newton iteration to inviscid and viscous airfoil calculations is examined. Spatial discretization is performed using upwind differences with split fluxes. The system of linear equations which arises as a result of linearization in time is solved directly using either a banded matrix solver or a sparse matrix solver. In the latter case, the solver is used in conjunction with the nested dissection strategy, whose implementation for airfoil calculations is discussed. The boundary conditions are also implemented in a fully implicit manner, thus yielding quadratic convergence. Complexities such as the ordering of cell nodes and the use of a far field vortex to correct freestream for a lifting airfoil are addressed. Various methods to accelerate convergence and improve computational efficiency while using Newton iteration are discussed. Results are presented for inviscid, transonic nonlifting and lifting airfoils and also for laminar viscous cases.

Venkatakrishnan, V.↗