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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Viscous shock-layer flowfield analysis by an explicit-implicit method

The present work extends the recently reported implicit analogue of MacCormack's earlier widely-used explicit method to external axisymmetric laminar flows with strong entropy gradients. The details of the 'numerics' of the implicit part are provided in a body-oriented coordinate system with a moving outer (shock) boundary during the transient part of the solutions. The limiting values of the Courant number are obtained when the shock boundary is treated explicitly. The solution algorithm outlined includes the treatment of the source term associated with the equations in weak conservation form. From the results obtained for two sample problems, it becomes clear that accuracy of predictions is, indeed, very good at higher values of the Courant number. There is a significant saving in overall computing time, depending on the Courant number used and the flow Reynolds number. These properties combined with the simplicity of programming the implicit analogue may appeal to researchers for using it in the analysis of three-dimensional flow problems.

Gupta, R. N.↗
NASA NTRS1973

Repeated cascade theory of homogeneous turbulence.

The problem of turbulent spectrum engenders two coupled hierarchies: one originates from the development of stress, leading to a transfer function, and the other from the development of an eddy viscosity. In order to incorporate physical roles among scales, the turbulent velocity fluctuation is decomposed into a series of ranks in the increasing order of randomness, contributing successively to energy or stress, eddy viscosity, relaxation frequency, and higher-rank frequencies in the memory chain. As a result, the first hierarchy mentioned above becomes closed at the quadrupole correlation. The second hierarchy governs the eddy viscosities of different ranks, related to relaxation frequencies of such ranks, in the form of a memory chain. It is cut off by an implicit viscous mechanism. For zero wind gradient, the spectrum in the inertial subrange recovers the Kolmogoroff k to the minus 5/3 law with a numerical constant 1.58, in good agreement with experiments. For a strong wind gradient, the spectrum in the production subrange has a k to the minus 1 law.

Tchen, C. M.↗
NASA NTRS1993

The production of premixed flame surface area in turbulent shear flow

In the present work, we use three-dimensional Direct Numerical Simulation (DNS) of premixed flames in turbulent shear flow to characterize the effect of a mean shear motion on flame surface production. The shear is uniform in the unburnt gas, and simulations are performed for different values of the mean shear rate, S. The data base is then used to estimate and compare the different terms appearing in the Sigma-equation as a function of S. The analysis gives in particular the relative weights f the turbulent flow and mean flow components, a(sub T) and A(sub T), of the flame surface production term. This comparison indicates whether the dominant effects of a mean flow velocity gradient on flame surface area are implicit and scale with the modified turbulent flow parameters, kappa and epsilon, or explicit and scale directly with the rate of deformation.

Trouve, A.↗
NASA NTRS1983

A viscous shock-layer flowfield analysis by an explicit-implicit method

An implicit analogue of a widely used explicit method to external axisymmetric laminar flows with strong entropy gradients is extended. The details of the "numerics" of the implicit part are provided in a body oriented coordinate system with a moving outer (shock) boundary during the transient part of the solutions. The limiting values of the Courant number are obtained when the shock boundary is treated explicitly. The solution algorithm outlined includes the treatment of the source term associated with the equations in weak conservation form. From the results obtained for two sample problems, it becomes clear that accuracy of predictions is, indeed, very good at higher values of the Courant number. There is a significant saving in overall computing time, depending on the Courant number used and the flow Reynolds number. These properties combined with the simplicity of programming the implicit analog may appeal to researchers for using it in the analysis of 3-D flow problems.

Gupta, R. M.↗
DOE OSTI2026

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry

Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the Born–Oppenheimer regime. A common approach involves deriving analytical formulas for new electronic structure methods, which is often conceptually difficult and requires tedious coding. Here, we implement analytical, semi-numerical, and automatic differentiation (AD)-based gradient pathways for semiempirical Hamiltonian models in the PYSEQM software package, leveraging both graphics processing unit (GPU) and central processing unit (CPU) architectures. We further extend these capabilities to excited states calculated using the configuration interaction singles and time-dependent Hartree–Fock ansätze. We benchmark wall time, peak memory usage, and accuracy across three molecular families of varying chemical complexity, including systems of up to a thousand atoms. For ground-state simulations, analytical and AD gradients achieve near-identical GPU runtimes, while semi-numerical gradients are slower on GPU but remain competitive on CPU. For excited states, both analytical and custom AD approaches using implicit differentiation show similar performance and low memory requirements, whereas gradients with full AD are memory-limited. AD gradients match analytical ones in accuracy across all tested systems, aided by a quaternion-based diatomic frame rotation for two-center quantities that ensures smooth energy surfaces. Overall, automatic differentiation emerges as a practical alternative to analytical gradients in semiempirical quantum chemistry, offering high accuracy while allowing seamless integration in AI-driven workflows and popular packages, such as PyTorch and JAX. Our results provide actionable guidance for selecting optimal gradient strategies in large-scale ground- and excited-state molecular dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Reznick, Steve↗
NASA NTRS1982

A vectorized, finite-volume, adaptive grid algorithm applied to planetary entry problems

An adaptive grid, finite-volume method has been applied to problems in planetary entry for computing complete flowfields. The adaption algorithm is implicit in nature and is keyed to resolve user specified gradients. The finite-volume algorithm is explicit, utilizing a maximum time step advancement at each grid point to accelerate convergence to the steady state. The present version of the code is for the laminar flow of a perfect gas. The role of the adaption algorithm in resolving various features of blunt body/wake flow for planetary entry conditions is emphasized.

Gnoffo, P. A.↗
DOE OSTI2026

Efficient derivative computation for unsteady fatigue-constrained nonlinear aero-structural wind turbine blade optimization

Gradient-based optimization offers significant efficiency advantages for wind turbine blade design, but its application has often been limited by the cost and accuracy of finite-difference derivative calculations, especially when fatigue constraints are considered. In this work, we systematically compare and evaluate four differentiation techniques, namely algorithmic differentiation, implicit differentiation, sparsity exploitation, and parallelization, to determine their effectiveness in computing accurate gradients through time-domain aero-structural simulations. By integrating these techniques with unsteady nonlinear aerodynamic and structural models, we develop software designed for accurate gradient computation. We show that combining these techniques addresses memory and runtime challenges associated with long simulations required by design load cases. Specifically, the most effective combination reduces derivative computation wall time by over an order of magnitude compared to finite differencing while maintaining superior accuracy. We demonstrate this approach in a proof-of-concept aero-structural optimization of a wind turbine blade that improves the cost of energy by 12.78 %. This comparative study establishes a viable approach for fatigue-aware blade design that balances computational efficiency with modeling accuracy.

17 WIND ENERGY↗
NASA NTRS1982

A vectorized, finite-volume, adaptive-grid algorithm for Navier-Stokes calculations

An adaptive grid, finite-volume method has been used to solve the Navier-Stokes equations for complete (forebody and afterbody) flowfields around blunt bodies. The code, which is applicable for axisymmetric or two-dimensional flows, allows the mesh to adjust during the computation to provide a closer spacing of mesh points in regions of high gradients, thus minimizing the number of required computational points. The solution technique is explicit, utilizing a maximum time-step advancement at each grid point to accelerate convergence to the steady state. The code has been fully vectorized for efficient solution on the CYBER 203 computer. A very flexible rezoning routine is used to concentrate mesh points anywhere in the field, either by a user-defined weighting function or by allowing high gradient regions to adjust the grid. The grid adjustment routine is implicit in nature and represents a very small portion of the total computational cost. Currently, the code runs in approximately 0.000016 seconds per grid point per iteration.

Gnoffo, P. A.↗
NASA NTRS1976

Improved interactive calculation procedure for supersonic flows

An interactive numerical procedure has been developed for supersonic viscous flows (either two-dimensional or axisymmetric configurations). The flow field is divided into two regions: (1) an inner region which is highly viscous and mostly subsonic, and (2) an outer region where the flow is supersonic and in which viscous effects are small, but not negligible. This paper presents a detailed description of: I. Outer Region - numerical solution obtained by applying the method of characteristics to a system of equations which includes viscous and conduction transport terms only normal to the streamlines; II. Inner Region - treated by a system of equations of the boundary-layer type that includes higher order effects, such as longitudinal and transverse curvature and normal pressure gradients (equations are coupled and solved simultaneously in physical coordinates, using an implicit finite-difference scheme); III. Interactive Procedure - in the interaction mode, the two regions are coupled iteratively along a matching line, where the Mach number is of the order of 1.2.

Tassa, Y.↗
NASA NTRS1992

Development of iterative techniques for the solution of unsteady compressible viscous flows

The development of efficient iterative solution methods for the numerical solution of two- and three-dimensional compressible Navier-Stokes equations is discussed. Iterative time marching methods have several advantages over classical multi-step explicit time marching schemes, and non-iterative implicit time marching schemes. Iterative schemes have better stability characteristics than non-iterative explicit and implicit schemes. In this work, another approach based on the classical conjugate gradient method, known as the Generalized Minimum Residual (GMRES) algorithm is investigated. The GMRES algorithm has been used in the past by a number of researchers for solving steady viscous and inviscid flow problems. Here, we investigate the suitability of this algorithm for solving the system of non-linear equations that arise in unsteady Navier-Stokes solvers at each time step.

Sankar, Lakshmi N.↗
NASA NTRS1994

An implicit numerical scheme for the simulation of internal viscous flows on unstructured grids

The Navier-Stokes equations are solved numerically for two-dimensional steady viscous laminar flows. The grids are generated based on the method of Delaunay triangulation. A finite-volume approach is used to discretize the conservation law form of the compressible flow equations written in terms of primitive variables. A preconditioning matrix is added to the equations so that low Mach number flows can be solved economically. The equations are time marched using either an implicit Gauss-Seidel iterative procedure or a solver based on a conjugate gradient like method. A four color scheme is employed to vectorize the block Gauss-Seidel relaxation procedure. This increases the memory requirements minimally and decreases the computer time spent solving the resulting system of equations substantially. A factor of 7.6 speed up in the matrix solver is typical for the viscous equations. Numerical results are obtained for inviscid flow over a bump in a channel at subsonic and transonic conditions for validation with structured solvers. Viscous results are computed for developing flow in a channel, a symmetric sudden expansion, periodic tandem cylinders in a cross-flow, and a four-port valve. Comparisons are made with available results obtained by other investigators.

Jorgenson, Philip C. E.↗
NASA NTRS1998

Parallel Implicit Algorithms for CFD

The main goal of this project was efficient distributed parallel and workstation cluster implementations of Newton-Krylov-Schwarz (NKS) solvers for implicit Computational Fluid Dynamics (CFD.) "Newton" refers to a quadratically convergent nonlinear iteration using gradient information based on the true residual, "Krylov" to an inner linear iteration that accesses the Jacobian matrix only through highly parallelizable sparse matrix-vector products, and "Schwarz" to a domain decomposition form of preconditioning the inner Krylov iterations with primarily neighbor-only exchange of data between the processors. Prior experience has established that Newton-Krylov methods are competitive solvers in the CFD context and that Krylov-Schwarz methods port well to distributed memory computers. The combination of the techniques into Newton-Krylov-Schwarz was implemented on 2D and 3D unstructured Euler codes on the parallel testbeds that used to be at LaRC and on several other parallel computers operated by other agencies or made available by the vendors. Early implementations were made directly in Massively Parallel Integration (MPI) with parallel solvers we adapted from legacy NASA codes and enhanced for full NKS functionality. Later implementations were made in the framework of the PETSC library from Argonne National Laboratory, which now includes pseudo-transient continuation Newton-Krylov-Schwarz solver capability (as a result of demands we made upon PETSC during our early porting experiences). A secondary project pursued with funding from this contract was parallel implicit solvers in acoustics, specifically in the Helmholtz formulation. A 2D acoustic inverse problem has been solved in parallel within the PETSC framework.

Keyes, David E.↗
NASA NTRS1983

Iterative PNS method for attached flows with upstream influence

A stable global-iteration procedure is developed by utilizing successive sweeps, from inflow to outflow boundaries, of a parabolized Navier-Stokes code for attached, steady supersonic flow. It is shown that the procedure converges in about ten or fewer iterations, and allows for the upstream influence within the subsonic region of a supersonic boundary layer. An implicit forward difference is employed in the subsonic region to evaluate the pressure-gradient term in the streamwise momentum equation. The pressure-gradient term is normally approximated in standard single-sweep parabolized methods, suppressing the upstream influence. The iterative results obtained demonstrate the validity of the single-sweep method for weak interactions. For hypersonic viscous interaction on a flat plate at a Mach number of 5.8, it is found that the single-sweep method has a small error that vanishes as the Reynolds number of the flow is increased. However, the skin friction has an error of about 10 percent for low Reynolds numbers and for hot wall conditions. The application of this method to laminar two-dimensional flow over weak expansion and compression corners shows that the pressure and skin friction results in the vicinity of the expansion corner compare favorably with a time-dependent Navier-Stokes numerical solution.

Rakich, J. V.↗
DOE OSTI2026

PDE-constrained high-order mesh optimization

Here, we present a novel framework for PDE-constrained r-adaptivity of high-order meshes. The proposed method formulates mesh movement as an optimization problem, with an objective function defined as a convex combination of a mesh quality metric and a measure of the accuracy of the PDE solution obtained via finite element discretization. The proposed formulation achieves optimized, well-defined high-order meshes by integrating mesh quality control, PDE solution accuracy, and robust gradient regularization. We adopt the Target-Matrix Optimization Paradigm to control geometric properties across the mesh, independent of the PDE of interest. To incorporate the accuracy of the PDE solution, we introduce error measures that control the finite element discretization error. The implicit dependence of these error measures on the mesh nodal positions is accurately captured by adjoint sensitivity analysis. Additionally, a convolution-based gradient regularization strategy is used to ensure stable and effective adaptation of high-order meshes. We demonstrate that the proposed framework can improve mesh quality and reduce the error by up to 10 times for the solution of Poisson and linear elasto-static problems. The approach is general with respect to the dimensionality, the order of the mesh, the types of mesh elements, and can be applied to any PDE that admits well-defined adjoint operators.

Computer science↗
NASA NTRS1977

Interactive calculation procedure for supersonic flows

An interactive procedure was developed for supersonic viscous flows that can be used for either two-dimensional or axisymmetric configurations. The procedure is directed to supersonic internal flows as well as those supersonic external flows that require consideration of mutual interaction between the outer flow and the boundary layer flow. The flow field is divided into two regions: an inner region which is highly viscous and mostly subsonic and an outer region where the flow is supersonic and in which viscous effects are small but not negligible. For the outer region a numerical solution is obtained by applying the method of characteristics to a system of equations which includes viscous and conduction transport terms only normal to the streamlines. The inner region is treated by a system of equations of the boundary layer type that includes higher order effects such as longitudinal and transverse curvature and normal pressure gradients. These equations are coupled and solved simultaneously in the physical coordinates by using an implicit finite difference scheme. This system can also be used to calculate laminar and turbulent boundary layers using a scalar eddy viscosity concept.

Tassa, Y.↗
NASA NTRS1997

Validation of a Pseudo-Sound Theory for the Pressure-Dilatation in DNS of Compressible Turbulence

The results of an asymptotic theory for statistical closures for compressible turbulence are explored and validated with the direct numerical simulation of the isotropic decay and the homogeneous shear. An excellent collapse of the data is seen. The slow portion is found to scale, as predicted by the theory, with the quantity M(sub t)(sup 2) and epsilon(sub s). The rapid portion has an unambiguous scaling with alpha(sup 2)M(sub t)(sup s)epsilon(sub s)[P(sub k)/epsilon - l](Sk/epsilon)(sup 2). Implicit in the scaling is a dependence, as has been noted by others, on the gradient Mach number. A new feature of the effects of compressibility, that of the Kolmogorov scaling coefficient, alpha, is discussed. It is suggested that alpha may contain flow specific physics associated with large scales that might provide further insight into the structural effects of compressibility.

Ristorcelli, J. R.↗
NASA NTRS2014

First-Order Hyperbolic System Method for Time-Dependent Advection-Diffusion Problems

A time-dependent extension of the first-order hyperbolic system method for advection-diffusion problems is introduced. Diffusive/viscous terms are written and discretized as a hyperbolic system, which recovers the original equation in the steady state. The resulting scheme offers advantages over traditional schemes: a dramatic simplification in the discretization, high-order accuracy in the solution gradients, and orders-of-magnitude convergence acceleration. The hyperbolic advection-diffusion system is discretized by the second-order upwind residual-distribution scheme in a unified manner, and the system of implicit-residual-equations is solved by Newton's method over every physical time step. The numerical results are presented for linear and nonlinear advection-diffusion problems, demonstrating solutions and gradients produced to the same order of accuracy, with rapid convergence over each physical time step, typically less than five Newton iterations.

Mazaheri, Alireza↗