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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗
NASA NTRS2022

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni_3(Al_{1-x}Ti_x)_1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment.

density functional theory↗
NASA NTRSDate not supplied

Porous Microstructure Analysis (PuMA) software

- Motivation and objectives - Overview of PuMA - Open-source release - Material properties computation - Artificial geometry generation - Property homogenization for anisotropic media - Fiber orientation - Conductivity - Elasticity - Permeability

homogenization↗
NASA NTRSDate not supplied

Efficient and Singularity-Aware Inverse Kinematics for 6-DOF and 7-DOF Revolute Manipulators

Inverse kinematics (IK) for 6-DOF and 7-DOF revolute robot manipulators may be decomposed into canonical subproblems which find the angles on circles where they intersect with other geometric objects. We present new algebraic solutions and geometric interpretations for six subproblems. We demonstrate significant performance improvements over existing IK methods. 7-DOF manipulators have one redundant DOF to parameterize, so we introduce the general SEW angle, which generalizes the conventional SEW angle but with an arbitrary reference direction function. One special choice, the stereographic SEW angle, has a singularity when the wrist is on a half-line instead of a full line.

Computational Geometry↗
DOE OSTI2024

Evaluating the Use of Foundational Chemical Language Models in Multimodal Graph Fusion

Rapid and accurate prediction of the physicochemical properties of molecules given their structures remains a key challenge in cheminformatics. Machine learning approaches offer high-throughput options, but the optimality of inductive biases and data representations are up for debate. For example, BERT-based masked language models (MLMs) can be trained in a self-supervised way on hundreds of millions to billions of readily available SMILES strings. Another option is graph neural networks (GNNs), which can operate directly on molecular structures. Yet, generating accurate molecular geometry is computationally expensive, leading to a relative scarcity in data compared to SMILES strings. It is attractive to combine these two paradigms by pre-training an LM on a large corpus of SMILES strings and embedding these representation into a geometric graph neural network. Despite the promise of such an approach, and contrary to previous studies, we find mixed results with the combination of the LMs and GNNs on several molecule datasets. In particular, we found evidence for improvement on the FreeSolv and QM7 benchmarks, but degraded performance on the ESOL, LIPO and QM9 datasets compared to a GNN baseline.

Francel, Collin [University of Alabama]↗
DOE OSTI2025

Computational Power of Random Quantum Circuits in Arbitrary Geometries

Empirical evidence for a gap between the computational powers of classical and quantum computers has been provided by experiments that sample the output distributions of two-dimensional quantum circuits. Many attempts to close this gap have utilized classical simulations based on tensor network techniques, and their limitations shed light on the improvements to quantum hardware required to frustrate classical simulability. In particular, quantum computers having in excess of approximately 50 qubits are primarily vulnerable to classical simulation due to restrictions on their gate fidelity and their connectivity, the latter determining how many gates are required (and, therefore, how much infidelity is suffered) in generating highly entangled states. Here, we describe recent hardware upgrades to Quantinuum’s H2 quantum computer, enabling it to operate on up to 56 qubits with arbitrary connectivity and 99.843(5)% two-qubit gate fidelity. We define a class of circuits with random geometries that become hard to classically simulate in very low depth and implement them utilizing the flexible connectivity of H2. A careful analysis demonstrating the fast saturation of classical simulation complexity with depth indicates that H2 can yield data well beyond the reach of state-of-the art classical simulation methods at unprecedented fidelities. We find that the considerable difficulty of classically simulating H2 is likely limited only by qubit number, demonstrating the promise and scalability of the quantum charge-coupled device architecture as continued progress is made toward building larger machines. Published by the American Physical Society 2025

DeCross, M.↗
NASA NTRS2002

Geometry Modeling and Grid Generation for Computational Aerodynamic Simulations Around Iced Airfoils and Wings

Issues associated with analysis of 'icing effects' on airfoil and wing performances are discussed, along with accomplishments and efforts to overcome difficulties with ice. Because of infinite variations of ice shapes and their high degree of complexity, computational 'icing effects' studies using available software tools must address many difficulties in geometry acquisition and modeling, grid generation, and flow simulation. The value of each technology component needs to be weighed from the perspective of the entire analysis process, from geometry to flow simulation. Even though CFD codes are yet to be validated for flows over iced airfoils and wings, numerical simulation, when considered together with wind tunnel tests, can provide valuable insights into 'icing effects' and advance our understanding of the relationship between ice characteristics and their effects on performance degradation.

Choo, Yung K.↗
NASA NTRS1999

On the Use of CAD-Native Predicates and Geometry in Surface Meshing

Several paradigms for accessing computer-aided design (CAD) geometry during surface meshing for computational fluid dynamics are discussed. File translation, inconsistent geometry engines, and nonnative point construction are all identified as sources of nonrobustness. The paper argues in favor of accessing CAD parts and assemblies in their native format, without translation, and for the use of CAD-native predicates and constructors in surface mesh generation. The discussion also emphasizes the importance of examining the computational requirements for exact evaluation of triangulation predicates during surface meshing.

Aftosmis, M. J.↗
NASA NTRS1987

Helical gears with circular arc teeth: Generation, geometry, precision and adjustment to errors, computer aided simulation of conditions of meshing and bearing contact

The authors have proposed a method for the generation of circular arc helical gears which is based on the application of standard equipment, worked out all aspects of the geometry of the gears, proposed methods for the computer aided simulation of conditions of meshing and bearing contact, investigated the influence of manufacturing and assembly errors, and proposed methods for the adjustment of gears to these errors. The results of computer aided solutions are illustrated with computer graphics.

Litvin, Faydor L.↗
NASA NTRS1982

Use of interactive graphics to analyze QUICK-geometry: Supplement

The advantages of using interactive computer graphics to display aircraft geometry to aid in detection and analysis of errors are described. The QUICK geometry system is reviewed and the Quick Interactive Graphics Analysis (QUIAGA) program is described. This QUIAGA program was developed to exercise the QUICK geometry subroutines to examine in several modes on a graphics terminal. Its use in the detection and analysis of errors in the QUICK geometry definition can be of great assistance in speedily arriving at a correct analytical geometry description for flow field computation. Experience with the program in developing a QUICK geometry model of the NASA Space Shuttle Orbiter is used to show some of its features. Appendixes giving details of program usage and an example session are included.

Townsend, J. C.↗
NASA NTRS1998

A Geometry Based Infra-Structure for Computational Analysis and Design

The computational steps traditionally taken for most engineering analysis suites (computational fluid dynamics (CFD), structural analysis, heat transfer and etc.) are: (1) Surface Generation -- usually by employing a Computer Assisted Design (CAD) system; (2) Grid Generation -- preparing the volume for the simulation; (3) Flow Solver -- producing the results at the specified operational point; (4) Post-processing Visualization -- interactively attempting to understand the results. For structural analysis, integrated systems can be obtained from a number of commercial vendors. These vendors couple directly to a number of CAD systems and are executed from within the CAD Graphical User Interface (GUI). It should be noted that the structural analysis problem is more tractable than CFD; there are fewer mesh topologies used and the grids are not as fine (this problem space does not have the length scaling issues of fluids). For CFD, these steps have worked well in the past for simple steady-state simulations at the expense of much user interaction. The data was transmitted between phases via files. In most cases, the output from a CAD system could go to Initial Graphics Exchange Specification (IGES) or Standard Exchange Program (STEP) files. The output from Grid Generators and Solvers do not really have standards though there are a couple of file formats that can be used for a subset of the gridding (i.e. PLOT3D data formats). The user would have to patch up the data or translate from one format to another to move to the next step. Sometimes this could take days. Specifically the problems with this procedure are:(1) File based -- Information flows from one step to the next via data files with formats specified for that procedure. File standards, when they exist, are wholly inadequate. For example, geometry from CAD systems (transmitted via IGES files) is defined as disjoint surfaces and curves (as well as masses of other information of no interest for the Grid Generator). This is particularly onerous for modern CAD systems based on solid modeling. The part was a proper solid and in the translation to IGES has lost this important characteristic. STEP is another standard for CAD data that exists and supports the concept of a solid. The problem with STEP is that a solid modeling geometry kernel is required to query and manipulate the data within this type of file. (2) 'Good' Geometry. A bottleneck in getting results from a solver is the construction of proper geometry to be fed to the grid generator. With 'good' geometry a grid can be constructed in tens of minutes (even with a complex configuration) using unstructured techniques. Adroit multi-block methods are not far behind. This means that a million node steady-state solution can be computed on the order of hours (using current high performance computers) starting from this 'good' geometry. Unfortunately, the geometry usually transmitted from the CAD system is not 'good' in the grid generator sense. The grid generator needs smooth closed solid geometry. It can take a week (or more) of interaction with the CAD output (sometimes by hand) before the process can begin. One way Communication. (3) One-way Communication -- All information travels on from one phase to the next. This makes procedures like node adaptation difficult when attempting to add or move nodes that sit on bounding surfaces (when the actual surface data has been lost after the grid generation phase). Until this process can be automated, more complex problems such as multi-disciplinary analysis or using the above procedure for design becomes prohibitive. There is also no way to easily deal with this system in a modular manner. One can only replace the grid generator, for example, if the software reads and writes the same files. Instead of the serial approach to analysis as described above, CAPRI takes a geometry centric approach. This makes the actual geometry (not a discretized version) accessible to all phases of the analysis. The connection to the geometry is made through an Application Programming Interface (API) and NOT a file system. This API isolates the top-level applications (grid generators, solvers and visualization components) from the geometry engine. Also this allows the replacement of one geometry kernel with another, without effecting these top-level applications. For example, if UniGraphics is used as the CAD package then Parasolid (UG's own geometry engine) can be used for all geometric queries so that no solid geometry information is lost in a translation. This is much better than STEP because when the data is queried, the same software is executed as used in the CAD system. Therefore, one analyzes the exact part that is in the CAD system. CAPRI uses the same idea as the commercial structural analysis codes but does not specify control. Software components of the CAD system are used, but the analysis suite, not the CAD operator, specifies the control of the software session. This also means that the license issues (may be) minimized and individuals need not have to know how to operate a CAD system in order to run the suite.

Haimes, Robert↗
NASA NTRS1982

Investigations of flowfields found in typical combustor geometries

Measurements and computations are being applied to an axisymmetric swirling flow, emerging from swirl vanes at angle phi, entering a large chamber test section via a sudden expansion of various side-wall angles alpha. New features are: the turbulence measurements are being performed on swirling as well as nonswirling flow; and all measurements and computations are also being performed on a confined jet flowfield with realistic downstream blockage. Recent activity falls into three categories: (1) Time-mean flowfield characterization by five-hole pitot probe measurements and by flow visualization; (2) Turbulence measurements by a variety of single- and multi-wire hot-wire probe techniques; and (3) Flowfield computations using the computer code developed during the previous year's research program.

Lilley, D. G.↗
NASA NTRS1991

Algebraic grid generation for complex geometries

An efficient computer program called GRID2D/3D has been developed to generate single and composite grid systems within geometrically complex two- and three-dimensional (2D and 3D) spatial domains that can deform with time. GRID2D/3D generates single grid systems by using algebraic grid generation methods based on transfinite interpolation. The distribution of grid points within the spatial domain is controlled by stretching functions and grid lines can intersect boundaries of the spatial domain orthogonally. GRID2D/3D generates composite grid systems by patching together two or more single grid systems. The patching can be discontinuous or continuous. For 2D spatial domains the boundary curves are constructed by using either cubic or tension spline interpolation. For 3D spatial domains the boundary surfaces are constructed by using a new technique, developed in this study, referred to as 3D bidirectional Hermite interpolation.

Shih, T. I.-P.↗
NASA NTRS1994

NASA-OAI HPCCP K-12 Program

The NASA-OAI High Performance Communication and Computing K- 12 School Partnership program has been completed. Cleveland School of the Arts, Empire Computech Center, Grafton Local Schools and the Bug O Nay Ge Shig School have all received network equipment and connections. Each school is working toward integrating computer and communications technology into their classroom curriculum. Cleveland School of the Arts students are creating computer software. Empire Computech Center is a magnet school for technology education at the elementary school level. Grafton Local schools is located in a rural community and is using communications technology to bring to their students some of the same benefits students from suburban and urban areas receive. The Bug O Nay Ge Shig School is located on an Indian Reservation in Cass Lake, MN. The students at this school are using the computer to help them with geological studies. A grant has been issued to the friends of the Nashville Library. Nashville is a small township in Holmes County, Ohio. A community organization has been formed to turn their library into a state of the art Media Center. Their goal is to have a place where rural students can learn about different career options and how to go about pursuing those careers. Taylor High School in Cincinnati, Ohio was added to the schools involved in the Wind Tunnel Project. A mini grant has been awarded to Taylor High School for computer equipment. The computer equipment is utilized in the school's geometry class to computationally design objects which will be tested for their aerodynamic properties in the Barberton Wind Tunnel. The students who create the models can view the test in the wind tunnel via desk top conferencing. Two teachers received stipends for helping with the Regional Summer Computer Workshop. Both teachers were brought in to teach a session within the workshop. They were selected to teach the session based on their expertise in particular software applications.

Source record↗
NASA NTRS1990

Computational simulation of flows about hypersonic geometries with sharp leading edges

Hypersonic waverider design has become an important concern in the aerospace industry. As one part of an inverse design effort for waveriders, work has been done to apply existing Euler and Navier-Stokies flow solvers to hypersonic geometries with sharp leading edges. Previously, calculations were done on bodies with rounded leading edges or with conical solutions for the nose initial conditions. In this paper, solutions are computed about waveriders and conical shapes with sharp leading edges without resorting to either shortrcut. All solutions show attached shocks with fully supersonic flows at the nose and along the leading edges. Flows about several waverider shapes are shown, as well as a preliminary cone with inlet calculation to study the shock/inlet interaction.

Jones, Kevin D.↗
NASA NTRS1987

Grid generation and inviscid flow computation about cranked-winged airplane geometries

An algebraic grid generation procedure that defines a patched multiple-block grid system suitable for fighter-type aircraft geometries with fuselage and engine inlet, canard or horizontal tail, cranked delta wing and vertical fin has been developed. The grid generation is based on transfinite interpolation and requires little computational power. A finite-volume Euler solver using explicit Runge-Kutta time-stepping has been adapted to this grid system and implemented on the VPS-32 vector processor with a high degree of vectorization. Grids are presented for an experimental aircraft with fuselage, canard, 70-20-cranked wing, and vertical fin. Computed inviscid compressible flow solutions are presented for Mach 2 at 3.79, 7 and 10 deg angles of attack. Conmparisons of the 3.79 deg computed solutions are made with available full-potential flow and Euler flow solutions on the same configuration but with another grid system. The occurrence of an unsteady solution in the 10 deg angle of attack case is discussed.

Eriksson, L.-E.↗
NASA NTRS1994

Numerical Simulation Of Cutting Of Gear Teeth

Shapes of gear teeth produced by gear cutters of specified shape simulated computationally, according to approach based on principles of differential geometry. Results of computer simulation displayed as computer graphics and/or used in analyses of design, manufacturing, and performance of gears. Applicable to both standard and non-standard gear-tooth forms. Accelerates and facilitates analysis of alternative designs of gears and cutters. Simulation extended to study generation of surfaces other than gears. Applied to cams, bearings, and surfaces of arbitrary rolling elements as well as to gears. Possible to develop analogous procedures for simulating manufacture of skin surfaces like automobile fenders, airfoils, and ship hulls.

Oswald, Fred B.↗
NASA NTRS2001

An Experimental Study of the Ground Transportation System (GTS) Model in the NASA Ames 7- by 10-Ft Wind Tunnel

The 1/8-scale Ground Transportation System (GTS) model was studied experimentally in the NASA Ames 7- by 10-Ft Wind Tunnel. Designed for validation of computational fluid dynamics (CFD), the GTS model has a simplified geometry with a cab-over-engine design and no tractor-trailer gap. As a further simplification, all measurements of the GTS model were made without wheels. Aerodynamic boattail plates were also tested on the rear of the trailer to provide a simple geometry modification for computation. The experimental measurements include body-axis drag, surface pressures, surface hot-film anemometry, oil-film interferometry, and 3-D particle image velocimetry (PIV). The wind-averaged drag coefficient with and without boattail plates was 0.225 and 0.277, respectively. PIV measurements behind the model reveal a significant reduction in the wake size due to the flow turning provided by the boattail plates. Hot-film measurements on the side of the cab indicate laminar separation with turbulent reattachment within 0.08 trailer width for zero and +/- 10 degrees yaw. Oil film interferometry provided quantitative measurements of skin friction and qualitative oil flow images. A complete set of the experimental data and the surface definition of the model are included on a CD-ROM for further analysis and comparison.

Storms, Bruce L.↗