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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 NTRS1989

A combined Eulerian-Lagrangian two-phase analysis of the SSME HPOTP nozzle plug trajectories

As a result of high cycle fatigue, hydrogen embrittlement, and extended engine use, it was observed in testing that the trailing edge on the first stage nozzle plug in the High Pressure Oxygen Turbopump (HPOTP) could detach. The objective was to predict the trajectories followed by particles exiting the turbine. Experiments had shown that the heat exchanger soils, which lie downstream of the turbine, would be ruptured by particles traveling in the order of 360 ft/sec. An axisymmetric solution of the flow was obtained from the work of Lin et. al., who used INS3D to obtain the solution. The particle trajectories were obtained using the method of de Jong et. al., which employs Lagrangian tracking of the particle through the Eulerian flow field. The collision parameters were obtained from experiments conducted by Rocketdyne using problem specific alloys, speeds, and projectile geometries. A complete 3-D analysis using the most likely collision parameters shows maximum particle velocities of 200 ft/sec. in the heat exchanger region. Subsequent to this analysis, an engine level test was conducted in which seven particles passed through the turbine but no damage was observed on the heat exchanger coils.

Garcia, Robert↗
DOE OSTI2026

Hourglass control in staggered-grid hydrodynamics using virtual element stabilization techniques

Numerical simulations using the staggered-grid hydrodynamics (SGH) discretization suffer from hourglass instabilities. In this work, we develop a stabilization method to suppress the hourglass instabilities using techniques from the virtual element method (VEM). The stiffness matrix of the VEM consists of two terms: the consistency matrix which is rank deficient and the stability matrix. Here, we first show that in two dimensions and on general polygons, the stiffness matrix of the SGH is identical to the consistency matrix of the linear VEM for both the diffusion equation and the linear elasticity equation. These analyses explain the origin of the hourglass instabilities of the SGH discretization method, and establish a theoretical foundation for our proposed stabilization method by augmenting the stiffness matrix of the SGH discretization using the VEM stability matrix. Then, we present numerical examples using Lagrangian SGH simulations. The numerical experiments demonstrate that the proposed VEM stabilization method is effective at eliminating hourglass modes in the SGH discretization.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Stabilization by modification of the Lagrangian

In order to reduce the error growth during a numerical integration, a method for stabilizing the differential equations of Keplerian motion is offered. It is characterized by the use of the eccentric anomaly as independent variable in such a way that the time transformation is given by a generalized Lagrange formalism. The control terms in the equations of motion obtained by this modified Lagrangian give immediately a completely Lyapunov-stable set of differential equations. The equation of time integration is modified by a control term which leads to an integral which defined the time element for the perturbed Keplerian motion.

Baumgarte, J. W.↗
NASA NTRS1975

Stabilization by modification of the Lagrangian

In order to reduce the error growth during a numerical integration, a method of stabilization of the differential equations of the Keplerian motion is offered. It is characterized by the use of the eccentric anomaly as an independent variable in such a way that the time transformation is given by a generalized Lagrange formalism. The control terms in the equations of motion obtained by this modified Lagrangian give immediately a completely Liapunov-stable set of differential equations. In contrast to other publications, here the equation of time integration is modified by a control term which leads to an integral which defined the time element for the perturbed Keplerian motion.

Baumgarte, J. W.↗
NASA NTRS1993

A time-accurate finite volume method valid at all flow velocities

A finite volume method to solve the Navier-Stokes equations at all flow velocities (e.g., incompressible, subsonic, transonic, supersonic and hypersonic flows) is presented. The numerical method is based on a finite volume method that incorporates a pressure-staggered mesh and an incremental pressure equation for the conservation of mass. Comparison of three generally accepted time-advancing schemes, i.e., Simplified Marker-and-Cell (SMAC), Pressure-Implicit-Splitting of Operators (PISO), and Iterative-Time-Advancing (ITA) scheme, are made by solving a lid-driven polar cavity flow and self-sustained oscillatory flows over circular and square cylinders. Calculated results show that the ITA is the most stable numerically and yields the most accurate results. The SMAC is the most efficient computationally and is as stable as the ITA. It is shown that the PISO is the most weakly convergent and it exhibits an undesirable strong dependence on the time-step size. The degenerated numerical results obtained using the PISO are attributed to its second corrector step that cause the numerical results to deviate further from a divergence free velocity field. The accurate numerical results obtained using the ITA is attributed to its capability to resolve the nonlinearity of the Navier-Stokes equations. The present numerical method that incorporates the ITA is used to solve an unsteady transitional flow over an oscillating airfoil and a chemically reacting flow of hydrogen in a vitiated supersonic airstream. The turbulence fields in these flow cases are described using multiple-time-scale turbulence equations. For the unsteady transitional over an oscillating airfoil, the fluid flow is described using ensemble-averaged Navier-Stokes equations defined on the Lagrangian-Eulerian coordinates. It is shown that the numerical method successfully predicts the large dynamic stall vortex (DSV) and the trailing edge vortex (TEV) that are periodically generated by the oscillating airfoil. The calculated streaklines are in very good comparison with the experimentally obtained smoke picture. The calculated turbulent viscosity contours show that the transition from laminar to turbulent state and the relaminarization occur widely in space as well as in time. The ensemble-averaged velocity profiles are also in good agreement with the measured data and the good comparison indicates that the numerical method as well as the multipletime-scale turbulence equations successfully predict the unsteady transitional turbulence field. The chemical reactions for the hydrogen in the vitiated supersonic airstream are described using 9 chemical species and 48 reaction-steps. Consider that a fast chemistry can not be used to describe the fine details (such as the instability) of chemically reacting flows while a reduced chemical kinetics can not be used confidently due to the uncertainty contained in the reaction mechanisms. However, the use of a detailed finite rate chemistry may make it difficult to obtain a fully converged solution due to the coupling between the large number of flow, turbulence, and chemical equations. The numerical results obtained in the present study are in good agreement with the measured data. The good comparison is attributed to the numerical method that can yield strongly converged results for the reacting flow and to the use of the multiple-time-scale turbulence equations that can accurately describe the mixing of the fuel and the oxidant.

Kim, S.-W.↗
DOE OSTI2025

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis

A complete understanding of enzyme mechanisms requires atomistic details of chemical reactions. Quantum-based molecular dynamics simulations (QMD) are a potential source of this information, but trade-offs between accuracy and computational cost have limited their use. We previously developed extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) methods that leverage a negligible compromise in accuracy to substantially decrease the cost of QMD simulations. Here, we develop a reactive QMD approach using the latest XL-BOMD formulation, which enables efficient simulations of highly reactive systems, and use it to investigate mechanisms of intermediate formation in isocyanide hydratase (ICH) catalysis. In QMD simulations, molecular analogs of ICH active site residues reacted with para-nitrophenyl isocyanide, forming a thioimidate. Analysis of simulated atomic configurational and charge dynamics revealed a pathway where protonation of the isocyanide carbon occurs prior to thioimidate formation and suggested a possible role of Asp17 as a proton donor in the early phase of ICH catalysis. To test whether the pathway seen using the reactive QMD approach might be relevant to ICH catalysis, we performed X-ray crystallography and pre-steady-state enzyme kinetics studies of wild-type and D17N mutant ICH. Both the structure and kinetics are sensitive to the D17N mutation in a manner that is consistent with the order of the reaction steps seen in the simulations. Mobile protons play essential roles in many enzymes, yet they are difficult to observe experimentally, making the ordering of proton-dependent steps ambiguous in many enzyme mechanisms. The ability to directly simulate model reactions for the design of experiments that provide information about enzyme mechanisms involving mobile protons demonstrates the significance of our reactive QMD approach and motivates further biological applications.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Analytic construction of periodic orbits about the collinear points

A third-order analytical solution for halo-type periodic motion about the collinear points of the circular-restricted problem is presented. The three-dimensional equations of motion are obtained by a Lagrangian formulation. The solution is constructed using the method of successive approximations in conjunction with a technique similar to the Lindstedt-Poincare method. The theory is applied to the sun-earth system.

Richardson, D. L.↗
NASA NTRS1997

Nonlinear Rescaling and Proximal-Like Methods in Convex Optimization

The nonlinear rescaling principle (NRP) consists of transforming the objective function and/or the constraints of a given constrained optimization problem into another problem which is equivalent to the original one in the sense that their optimal set of solutions coincides. A nonlinear transformation parameterized by a positive scalar parameter and based on a smooth scaling function is used to transform the constraints. The methods based on NRP consist of sequential unconstrained minimization of the classical Lagrangian for the equivalent problem, followed by an explicit formula updating the Lagrange multipliers. We first show that the NRP leads naturally to proximal methods with an entropy-like kernel, which is defined by the conjugate of the scaling function, and establish that the two methods are dually equivalent for convex constrained minimization problems. We then study the convergence properties of the nonlinear rescaling algorithm and the corresponding entropy-like proximal methods for convex constrained optimization problems. Special cases of the nonlinear resealing algorithm are presented. In particular a new class of exponential penalty-modified barrier functions methods is introduced.

Polyak, Roman↗
DOE OSTI2025

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗
NASA NTRS2000

Simulation of Hypervelocity Impact on Aluminum-Nextel-Kevlar Orbital Debris Shields

An improved hybrid particle-finite element method has been developed for hypervelocity impact simulation. The method combines the general contact-impact capabilities of particle codes with the true Lagrangian kinematics of large strain finite element formulations. Unlike some alternative schemes which couple Lagrangian finite element models with smooth particle hydrodynamics, the present formulation makes no use of slidelines or penalty forces. The method has been implemented in a parallel, three dimensional computer code. Simulations of three dimensional orbital debris impact problems using this parallel hybrid particle-finite element code, show good agreement with experiment and good speedup in parallel computation. The simulations included single and multi-plate shields as well as aluminum and composite shielding materials. at an impact velocity of eleven kilometers per second.

Fahrenthold, Eric P.↗
NASA NTRS1991

Modified ICED-ALE method for astrogeophysical plasma flows

The Implicit-Continuous-Eulerian-Difference Mesh-Arbitrary-Lagrangian-Eulerian (ICED-ALE) algorithm of Brackbill and Pracht (1973) is modified for the study of astrophysical plasma flows in which dynamical effects are important. In the present study the general-energy-conservation law is directly applied to the iteration process, with the total (kinetic-, specific-internal-, and magnetic-) energy density being obtained implicitly at the end of the process. An example is computed in which the convergence speed of the latter method is substantially faster than that of the former. The initializing calculation, or explicit phase, in which the electric current density, magnetic diffusion of field, energy augmentation, and zero-order approximation of the flow velocity are given, is described. Consideration is given to the iteration process, or implicit phase, from which the exact Lagrangian solution for energy density, velocity, and a magnetic field is obtained.

Wu, S. T.↗
NASA NTRS1995

Numerical modeling of spray combustion with an advanced VOF method

This paper summarizes the technical development and validation of a multiphase computational fluid dynamics (CFD) numerical method using the volume-of-fluid (VOF) model and a Lagrangian tracking model which can be employed to analyze general multiphase flow problems with free surface mechanism. The gas-liquid interface mass, momentum and energy conservation relationships are modeled by continuum surface mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed flow regimes. The objectives of the present study are to develop and verify the fractional volume-of-fluid cell partitioning approach into a predictor-corrector algorithm and to demonstrate the effectiveness of the present approach by simulating benchmark problems including laminar impinging jets, shear coaxial jet atomization and shear coaxial spray combustion flows.

Chen, Yen-Sen↗
NASA NTRS1985

A panel method study of vortex sheets with special emphasis on sheets of axisymmetric geometry

The self induced evolution of a vortex sheet was simulated by modeling the sheet using an integration of discrete elements of vorticity. Replacing small sections of a vortex sheet by flat panels of constant vorticity is found to reproduce more accurately the initial conditions for the Lagrangian simulation technique than replacement by point vortices. The flat panel method for the vortex sheet was then extended to model axisymmetric vortex sheets. The local and far field velocities induced by the axisymmetric panels were obtained using matched asymptotic analysis, and some of the uncertainties involved in other models of the axisymmetric vortex sheet have been eliminated. One important result of this analysis is the determination of the proper choice of core size for a circular vortex filament which may replace a section of an axisymmetric vortex sheet. Roll-up of both two dimensional and axisymmetric vortex sheets was computed using the panel methods developed in the report.

Sugioka, I.↗
NASA NTRS1993

Computations of spray, fuel-air mixing, and combustion in a lean-premixed-prevaporized combustor

A code was developed for computing the multidimensional flow, spray, combustion, and pollutant formation inside gas turbine combustors. The code developed is based on a Lagrangian-Eulerian formulation and utilizes an implicit finite-volume method. The focus of this paper is on the spray part of the code (both formulation and algorithm), and a number of issues related to the computation of sprays and fuel-air mixing in a lean-premixed-prevaporized combustor. The issues addressed include: (1) how grid spacings affect the diffusion of evaporated fuel, and (2) how spurious modes can arise through modelling of the spray in the Lagrangian computations. An upwind interpolation scheme is proposed to account for some effects of grid spacing on the artificial diffusion of the evaporated fuel. Also, some guidelines are presented to minimize errors associated with the spurious modes.

Dasgupta, A.↗
NASA NTRS2010

The Monotonic Lagrangian Grid for Fast Air-Traffic Evaluation

This paper describes the continued development of a dynamic air-traffic model, ATMLG, intended for rapid evaluation of rules and methods to control and optimize transport systems. The underlying data structure is based on the Monotonic Lagrangian Grid (MLG), which is used for sorting and ordering positions and other data needed to describe N moving bodies, and their interactions. In ATMLG, the MLG is combined with algorithms for collision avoidance and updating aircraft trajectories. Aircraft that are close to each other in physical space are always near neighbors in the MLG data arrays, resulting in a fast nearest-neighbor interaction algorithm that scales as N. In this paper, we use ATMLG to examine how the ability to maintain a required separation between aircraft decreases as the number of aircraft in the volume increases. This requires keeping track of the primary and subsequent collision avoidance maneuvers necessary to maintain a five mile separation distance between all aircraft. Simulation results show that the number of collision avoidance moves increases exponentially with the number of aircraft in the volume.

Alexandrov, Natalia↗
DOE OSTI2025

Modeling the formation of Sedan Crater using the FLAG and HOSS codes

Numerical modeling of explosion crater formation requires accounting for complex physical processes. Numerical validation of explosion cratering is an important step in modeling and requires experimental data for comparison. Models using discrete elements and continuum models have both benefits and drawbacks to their approaches. In this work, we consider both an arbitrary Lagrangian–Eulerian (ALE) hydrocode and a finite discrete element method (FDEM) approach to modeling the formation of the Sedan crater, the largest human-made crater in the United States. The Sedan crater formed from an underground nuclear detonation in the Nevada desert as part of Project Plowshare. Our models show that the continuum approach of the hydrocode matched well compared to early test time prior to the mound rupture and subsequent fireball venting, when most of the alluvium exhibited fluid behavior. Our FDEM approach matched the final crater dimensions well, after material had settled back into the crater, when material strength and solid mechanics play key roles. Our work shows how leveraging the benefits of multiple numerical approaches can lead to better understanding of complex physical problems, especially problems with limited experimental data. By using a continuum approach to early-time hydrodynamics and an FDEM approach to later-time solid mechanics, we can better understand the different physical regimes of explosion crater formation.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Integration of the shallow water equations on the sphere using a vector semi-Lagrangian scheme with a multigrid solver

A vector semi-Lagrangian semi-implicit two-time-level finite-difference integration scheme for the shallow water equations on the sphere is presented. A C-grid is used for the spatial differencing. The trajectory-centered discretization of the momentum equation in vector form eliminates pole problems and, at comparable cost, gives greater accuracy than a previous semi-Lagrangian finite-difference scheme which used a rotated spherical coordinate system. In terms of the insensitivity of the results to increasing timestep, the new scheme is as successful as recent spectral semi-Lagrangian schemes. In addition, the use of a multigrid method for solving the elliptic equation for the geopotential allows efficient integration with an operation count which, at high resolution, is of lower order than in the case of the spectral models. The properties of the new scheme should allow finite-difference models to compete with spectral models more effectively than has previously been possible.

Bates, J. R.↗
NASA NTRS1991

Finite-element analysis of turbulent flow in annular exhaust diffusers of gas turbine engines

A modified version of the Petrov-Galerkin weighted residual method coupled with a biquadratic finite element of the Lagrangian type was used to develop a finite-element model of the turbulent flow field in the annular exhaust diffuser of a gas turbine engine. The swirling flow field was analyzed with emphasis on the diffuser off-design operation. A comparison of the numerical results with experimental data shows that the model is applicable to moderately separating flows of the kind that are typically associated with the off-design performance of diffusing passages in gas turbines.

Baskharone, E. A.↗