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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Development of a High-Order Space-Time Matrix-Free Adjoint Solver

The growth in computational power and algorithm development in the past few decades has granted the science and engineering community the ability to simulate flows over complex geometries, thus making Computational Fluid Dynamics (CFD) tools indispensable in analysis and design. Currently, one of the pacing items limiting the utility of CFD for general problems is the prediction of unsteady turbulent ows.1{3 Reynolds-averaged Navier-Stokes (RANS) methods, which predict a time-invariant mean flowfield, struggle to provide consistent predictions when encountering even mild separation, such as the side-of-body separation at a wing-body junction. NASA's Transformative Tools and Technologies project is developing both numerical methods and physical modeling approaches to improve the prediction of separated flows. A major focus of this e ort is efficient methods for resolving the unsteady fluctuations occurring in these flows to provide valuable engineering data of the time-accurate flow field for buffet analysis, vortex shedding, etc. This approach encompasses unsteady RANS (URANS), large-eddy simulations (LES), and hybrid LES-RANS approaches such as Detached Eddy Simulations (DES). These unsteady approaches are inherently more expensive than traditional engineering RANS approaches, hence every e ort to mitigate this cost must be leveraged. Arguably, the most cost-effective approach to improve the efficiency of unsteady methods is the optimal placement of the spatial and temporal degrees of freedom (DOF) using solution-adaptive methods.

Adjoint↗
NASA NTRS1980

A numerical technique for calculation of the noise of high-speed propellers with advanced blade geometry

A numerical technique and computer program were developed for the prediction of the noise of propellers with advanced geometry. The blade upper and lower surfaces are described by a curvilinear coordinate system, which was also used to divide the blade surfaces into panels. Two different acoustic formulations in the time domain were used to improve the speed and efficiency of the noise calculations: an acoustic formualtion with the Doppler factor singularity for panels moving at subsonic speeds and the collapsing sphere formulation for panels moving at transonic or supersonic speeds. This second formulation involves a sphere which is centered at the observer position and whose radius decreases at the speed of sound. The acoustic equation consisted of integrals over the curve of intersection for both the sphere and the panels on the blade. Algorithms used in some parts of the computer program are discussed. Comparisons with measured acoustic data for two model high speed propellers with advanced geometry are also presented.

Nystrom, P. A.↗
DOE OSTI2026

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Generating Grids For Computing Flow In A Manifold

Establishing computer code modified to apply to complicated shapes. Grids for computing flows in manifold of complicated shape generated by use of modified version of geometry module of LWIND computer code. Code adaptable to other computations of flows in different geometries.

Anderson, Peter G.↗
NASA NTRS2006

Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach. Thereafter, we focus on a shape optimization problem for an Apollo-like reentry capsule. The optimization seeks to enhance the lift-to-drag ratio of the capsule by modifyjing the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design. This abstract presents only a brief outline of the numerical method and results; full details will be given in the final paper.

Nemec, Marian↗
NASA NTRS1993

Computing Shapes Of Cascade Diffuser Blades

Computer program generates sizes and shapes of cascade-type blades for use in axial or radial turbomachine diffusers. Generates shapes of blades rapidly, incorporating extensive cascade data to determine optimum incidence and deviation angle for blade design based on 65-series data base of National Advisory Commission for Aeronautics and Astronautics (NACA). Allows great variability in blade profile through input variables. Also provides for design of three-dimensional blades by allowing variable blade stacking. Enables designer to obtain computed blade-geometry data in various forms: as input for blade-loading analysis; as input for quasi-three-dimensional analysis of flow; or as points for transfer to computer-aided design.

Tran, Ken↗
NASA NTRS1982

A Computer Code for Swirling Turbulent Axisymmetric Recirculating Flows in Practical Isothermal Combustor Geometries

A primitive pressure-velocity variable finite difference computer code was developed to predict swirling recirculating inert turbulent flows in axisymmetric combustors in general, and for application to a specific idealized combustion chamber with sudden or gradual expansion. The technique involves a staggered grid system for axial and radial velocities, a line relaxation procedure for efficient solution of the equations, a two-equation k-epsilon turbulence model, a stairstep boundary representation of the expansion flow, and realistic accommodation of swirl effects. A user's manual, dealing with the computational problem, showing how the mathematical basis and computational scheme may be translated into a computer program is presented. A flow chart, FORTRAN IV listing, notes about various subroutines and a user's guide are supplied as an aid to prospective users of the code.

Lilley, D. G.↗
NASA NTRS1992

Geometry acquisition and grid generation: Recent experiences with complex aircraft configurations

Important issues involved in working with complex geometries are discussed. Approaches taken to address complex geometry issues in the McDonnell Aircraft Computational Grid System and related geometry processing tools are discussed. The efficiency of acquiring a suitable geometry definition, the need to manipulate the geometry, and the time and skill level required to generate the grid while preserving geometric fidelity are discussed.

Gatzke, Timothy D.↗
NASA NTRS1995

Computational System For Rapid CFD Analysis In Engineering

Computational system comprising modular hardware and software sub-systems developed to accelerate and facilitate use of techniques of computational fluid dynamics (CFD) in engineering environment. Addresses integration of all aspects of CFD analysis process, including definition of hardware surfaces, generation of computational grids, CFD flow solution, and postprocessing. Incorporates interfaces for integration of all hardware and software tools needed to perform complete CFD analysis. Includes tools for efficient definition of flow geometry, generation of computational grids, computation of flows on grids, and postprocessing of flow data. System accepts geometric input from any of three basic sources: computer-aided design (CAD), computer-aided engineering (CAE), or definition by user.

Barson, Steven L.↗
DOE OSTI2024

Approaches for the Simulation of Coupled Processes in Evolving Fractured Porous Media Enabled by Exascale Computing

Models have historically represented fractured porous media with continuum descriptions that characterize the media using bulk parameters. The impact of small-scale features is not captured in these models, although they may be controlling the performance of subsurface applications. Pore-scale models can simulate processes in small-scale features by representing the pore space geometry explicitly but are computationally expensive for large domains. The alternative multiscale approach entails the combination of pore-scale and continuum-scale descriptions in a single framework. We use Chombo-Crunch, a computational capability that discretizes complex geometries with an adaptive, embedded boundary method to contrast these two approaches. Chombo-Crunch takes advantage of recent computational performance and memory bandwidth improvements resulting from the emergence of exascale computing resources. These combined improvements enable the efficient simulation of reactive transport in fractured media with a high degree of fidelity and the ability to capture the control small-scale processes exert on the overall medium evolution.

42 ENGINEERING↗
NASA NTRS1987

Computer aided design and analysis of gear tooth geometry

A simulation method for gear hobbing and shaping of straight and spiral bevel gears is presented. The method is based upon an enveloping theory for gear tooth profile generation. The procedure is applicable in the computer aided design of standard and nonstandard tooth forms. An inverse procedure for finding a conjugate gear tooth profile is presented for arbitrary cutter geometry. The kinematic relations for the tooth surfaces of straight and spiral bevel gears are proposed. The tooth surface equations for these gears are formulated in a manner suitable for their automated numerical development and solution.

Chang, S. H.↗
NASA NTRS1993

Unit cell geometry of 3-D braided structures

The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

Du, Guang-Wu↗
NASA NTRS1992

Investigation of advancing front method for generating unstructured grid

The advancing front technique is used to generate an unstructured grid about simple aerodynamic geometries. Unstructured grids are generated using VGRID2D and VGRID3D software. Specific problems considered are a NACA 0012 airfoil, a bi-plane consisting of two NACA 0012 airfoil, a four element airfoil in its landing configuration, and an ONERA M6 wing. Inviscid time dependent solutions are computed on these geometries using USM3D and the results are compared with standard test results obtained by other investigators. A grid convergence study is conducted for the NACA 0012 airfoil and compared with a structured grid. A structured grid is generated using GRIDGEN software and inviscid solutions computed using CFL3D flow solver. The results obtained by unstructured grid for NACA 0012 airfoil showed an asymmetric distribution of flow quantities, and a fine distribution of grid was required to remove this asymmetry. On the other hand, the structured grid predicted a very symmetric distribution, but when the total number of points were compared to obtain the same results it was seen that structured grid required more grid points.

Thomas, A. M.↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1969

Geometry and design point performance of axial flow turbines

Computer program determines the alternative geometries and associated design point performance of axial-flow turbines capable of satisfying specified design requirements. The program solves the flow field within the turbine without making the simplifying assumptions that result in restrictive designs.

Carter, A. F.↗
NASA NTRS1978

Edge geometry of turbomachine blades

Computer program calculates leading- and trailing-edge circle radii, tangency angles on leading- and trailing-edge circles, and stagger angle of turbomachinery blade sections, using only spline points defining blade surfaces.

Schumann, L. F.↗