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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Comparison of two computer programs by predicting turbulent mixing of helium in a ducted supersonic airstream

Two parabolic flow computer programs, SHIP (a finite-difference program) and COMOC (a finite-element program), are used for predicting three-dimensional turbulent reacting flow fields in supersonic combustors. The theoretical foundation of the two computer programs are described, and then the programs are applied to a three-dimensional turbulent mixing experiment. The cold (nonreacting) flow experiment was performed to study the mixing of helium jets with a supersonic airstream in a rectangular duct. Surveys of the flow field at an upstream were used as the initial data by programs; surveys at a downstream station provided comparison to assess program accuracy. Both computer programs predicted the experimental results and data trends reasonably well. However, the comparison between the computations from the two programs indicated that SHIP was more accurate in computation and more efficient in both computer storage and computing time than COMOC.

Pan, Y. S.↗
NASA NTRS1992

Effective treatments of the singular line boundary problem for three dimensional grids

The axis singularity problem for 3D blunt body flows is examined. Two techniques of eliminating the axis-singularity difficulty are presented for utilization with finite-difference codes: (1) the 3D Navier-Stokes equations are reformulated utilizing a redefined Jacobian that is nonzero at the singular line, and (2) the 3D Navier-Stokes equations are solved using the Roe flux-difference splitting technique with a finite-volume based method for evaluation of the grid Jacobian and the metrics, and appropriate boundary conditions. Real-gas and viscous computations are also presented, demonstrating the generality of the two methods.

Palmer, Grant↗
NASA NTRS1992

Numerical simulation of entry flow over blunt swept-wing planes

Viscous, heat-conducting flow with chemical and vibrational relaxation processes of the constituent gases surrounding winged spacecraft is considered in the continuum regime. The Navier-Stokes equations are appended by additional vibrational energy and species rate equations and supplemented by the equations of state and the phenomenological laws based on mixture rules or collisional cross sections. Numerical convective flux can be obtained from several forms of one-dimensional Riemann solver, with or without entropy correction. High-order accuracy is obtained from two types of reconstructive interpolation. A number of explicit and implicit numerical schemes have been implemented as a means to yield converged solutions. Both shock-fitting, finite-difference and shock-capturing, finite-volume techniques have been tested for configurations such as a sphere, double ellipsoid, blunt-edge delta wing, a European Hermes vehicle, and the U.S. Shuttle Orbiter. The shock-fitting code provides excellent results only for simple configurations, whereas the shock-capturing code leads to overall satisfying solutions for complex geometries.

Li, C. P.↗
NASA NTRS1994

Parallel aeroelastic computations for wing and wing-body configurations

The objective of this research is to develop computationally efficient methods for solving fluid-structural interaction problems by directly coupling finite difference Euler/Navier-Stokes equations for fluids and finite element dynamics equations for structures on parallel computers. This capability will significantly impact many aerospace projects of national importance such as Advanced Subsonic Civil Transport (ASCT), where the structural stability margin becomes very critical at the transonic region. This research effort will have direct impact on the High Performance Computing and Communication (HPCC) Program of NASA in the area of parallel computing.

Byun, Chansup↗
NASA NTRS1995

Aeroelasticity of wing and wing-body configurations on parallel computers

The objective of this research is to develop computationally efficient methods for solving aeroelasticity problems on parallel computers. Both uncoupled and coupled methods are studied in this research. For the uncoupled approach, the conventional U-g method is used to determine the flutter boundary. The generalized aerodynamic forces required are obtained by the pulse transfer-function analysis method. For the coupled approach, the fluid-structure interaction is obtained by directly coupling finite difference Euler/Navier-Stokes equations for fluids and finite element dynamics equations for structures. This capability will significantly impact many aerospace projects of national importance such as Advanced Subsonic Civil Transport (ASCT), where the structural stability margin becomes very critical at the transonic region. This research effort will have direct impact on the High Performance Computing and Communication (HPCC) Program of NASA in the area of parallel computing.

Byun, Chansup↗
DOE OSTI2022

Improvements to the Griffin Transport Solvers

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. This document summarizes the transport solver development efforts pursued during Fiscal Year 2022. We added the multiphysics transient capability for the coarse-mesh finite difference accelerated Richardson iteration for discontinuous finite element method discrete ordinates (DFEM-SN) scheme to support high-order heterogeneous transport simulations. HFEM (hybrid finite element method) - PN (spherical harmonics expansion) was completed and red-black iteration was added for solving the HFEM-PN system with both preconditioned Jacobian-free Newton Krylov and Richardson iteration solvers. The HFEM-PN scheme, as one of the low-order transport schemes, is expected for supporting routine design simulations. Pin power reconstruction capability was also designed and implemented with the Griffin ISOXML module to enhance all the low-order transport solvers for more accurate multiphysics simulations. Numerical results are presented for demonstrating the capabilities and verifying their performance, and future works are discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
DOE OSTI2023

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Here we developed and implemented a method-independent, fully numerical, finite difference approach to calculating nuclear magnetic resonance shieldings, using gauge-including atomic orbitals. The resulting capability can be used to explore non-standard methods, given only the energy as a function of finite-applied magnetic fields and nuclear spins. For example, standard second-order Møller-Plesset theory (MP2) has well-known efficacy for 1H and 13C shieldings and known limitations for other nuclei such as 15N and 17O. It is, therefore, interesting to seek methods that offer good accuracy for 15N and 17O shieldings without greatly increased compute costs, as well as exploring whether such methods can further improve 1H and 13C shieldings. Using a small molecule test set of 28 species, we assessed two alternatives: κ regularized MP2 (κ-MP2), which provides energy-dependent damping of large amplitudes, and MP2.X, which includes a variable fraction, X, of third-order correlation (MP3). The aug-cc-pVTZ basis was used, and coupled cluster with singles and doubles and perturbative triples [CCSD(T)] results were taken as reference values. Our κ-MP2 results reveal significant improvements over MP2 for 13C and 15N, with the optimal κ value being element-specific. κ-MP2 with κ = 2 offers a 30% rms error reduction over MP2. For 15N, κ-MP2 with κ = 1.1 provides a 90% error reduction vs MP2 and a 60% error reduction vs CCSD. On the other hand, MP2.X with a scaling factor of 0.6 outperformed CCSD for all heavy nuclei. These results can be understood as providing renormalization of doubles amplitudes to partially account for neglected triple and higher substitutions and offer promising opportunities for future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Grid orthogonality effects on predicted turbine midspan heat transfer and performance

The effect of five different C type grid geometries on the predicted heat transfer and aerodynamic performance of a turbine stator is examined. Predictions were obtained using two flow analysis codes. One was a finite difference analysis, and the other was a finite volume analysis. Differences among the grids in terms of heat transfer and overall performance were small. The most significant difference among the five grids occurred in the prediction of pitchwise variation in total pressure. There was consistency between results obtained with each of the flow analysis codes when the same grid was used. A grid generating procedure in which the viscous grid is embedded within an inviscid type grid resulted in the best overall performance.

Boyle, R. J.↗
NASA NTRS1990

Full numerical simulation of coflowing, axisymmetric jet diffusion flames

The near field of a non-premixed flame in a low speed, coflowing axisymmetric jet is investigated numerically using full simulation. The time-dependent governing equations are solved by a second-order, explicit finite difference scheme and a single-step, finite rate model is used to represent the chemistry. Steady laminar flame results show the correct dependence of flame height on Peclet number and reaction zone thickness on Damkoehler number. Forced simulations reveal a large difference in the instantaneous structure of scalar dissipation fields between nonbuoyant and buoyant cases. In the former, the scalar dissipation marks intense reaction zones, supporting the flamelet concept; however, results suggest that flamelet modeling assumptions need to be reexamined. In the latter, this correspondence breaks down, suggesting that modifications to the flamelet modeling approach are needed in buoyant turbulent diffusion flames.

Mahalingam, S.↗
NASA NTRS2000

Efficient Use of Distributed Systems for Scientific Applications

Distributed computing has been regarded as the future of high performance computing. Nationwide high speed networks such as vBNS are becoming widely available to interconnect high-speed computers, virtual environments, scientific instruments and large data sets. One of the major issues to be addressed with distributed systems is the development of computational tools that facilitate the efficient execution of parallel applications on such systems. These tools must exploit the heterogeneous resources (networks and compute nodes) in distributed systems. This paper presents a tool, called PART, which addresses this issue for mesh partitioning. PART takes advantage of the following heterogeneous system features: (1) processor speed; (2) number of processors; (3) local network performance; and (4) wide area network performance. Further, different finite element applications under consideration may have different computational complexities, different communication patterns, and different element types, which also must be taken into consideration when partitioning. PART uses parallel simulated annealing to partition the domain, taking into consideration network and processor heterogeneity. The results of using PART for an explicit finite element application executing on two IBM SPs (located at Argonne National Laboratory and the San Diego Supercomputer Center) indicate an increase in efficiency by up to 36% as compared to METIS, a widely used mesh partitioning tool. The input to METIS was modified to take into consideration heterogeneous processor performance; METIS does not take into consideration heterogeneous networks. The execution times for these applications were reduced by up to 30% as compared to METIS. These results are given in Figure 1 for four irregular meshes with number of elements ranging from 30,269 elements for the Barth5 mesh to 11,451 elements for the Barth4 mesh. Future work with PART entails using the tool with an integrated application requiring distributed systems. In particular this application, illustrated in the document entails an integration of finite element and fluid dynamic simulations to address the cooling of turbine blades of a gas turbine engine design. It is not uncommon to encounter high-temperature, film-cooled turbine airfoils with 1,000,000s of degrees of freedom. This results because of the complexity of the various components of the airfoils, requiring fine-grain meshing for accuracy. Additional information is contained in the original.

Taylor, Valerie↗