Search NASA⌕ Search

SEARCH · Search NASA

Results for “Computer experiments”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design

Computational catalyst design requires identification of a metal and ligand that together result in the desired reaction reactivity and/or selectivity. A major impediment to translating computational designs to experiments is evaluating ligands that are likely to be synthesized. Here we provide a solution to this impediment with our ReaLigands library that contains >30,000 monodentate, bidentate (didentate), tridentate, and larger ligands cultivated by dismantling experimentally reported crystal structures. Individual ligands from mononuclear crystal structures were identified using a modified depth-first search algorithm and charge was assigned using a machine learning model based on quantum-chemical calculated features. In the library ligands are sorted based on direct ligand-to-metal atomic connections and on denticity. Representative principal component analysis (PCA) and uniform manifold approximation and projection (UMAP) analyses were used to analyze several tridentate ligand categories, which revealed both the diversity of ligands and connections between ligand categories. Furthermore, we also demonstrated the utility of this library by implementing it with our building and optimization tools, which resulted in the very rapid generation of barriers for 750 bidentate ligands for Rh-hydride ethylene migratory insertion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Experience gained from computer processing of physical experimental data during the restoration of measured values

The processing stage in which the restored values of the physical parameters are received is described. The following main steps are discussed: estimation of the state of the telemetry data, processing of the calibration data, and determination of the errors in the data; data decommutation and analysis of the structure of measurement cycles for each instrument; decoding, estimates of the reliability of the restored data, and their agreement with the models adopted for the measurement process; and analysis of errors due to deterministic and random factors. A block diagram of the method is presented.

Mamotko, Z. N.↗
NASA NTRS1987

Performance analysis of parallel branch and bound search with the hypercube architecture

With the availability of commercial parallel computers, researchers are examining new classes of problems which might benefit from parallel computing. This paper presents results of an investigation of the class of search intensive problems. The specific problem discussed is the Least-Cost Branch and Bound search method of deadline job scheduling. The object-oriented design methodology was used to map the problem into a parallel solution. While the initial design was good for a prototype, the best performance resulted from fine-tuning the algorithm for a specific computer. The experiments analyze the computation time, the speed up over a VAX 11/785, and the load balance of the problem when using loosely coupled multiprocessor system based on the hypercube architecture.

Mraz, Richard T.↗
NASA NTRS1987

Heavy ion beams in extended materials - Computational methods and experiment

The transport of heavy ion beams in extended materials is a problem of interest in accelerator and space shielding, radiation therapy, and astrophysical and radiobiological studies. The beam particles change their energy and direction of motion through atomic/molecular collisions and undergo occasional radical transformation in nuclear collision. In health physics applications, a heavy ion beam of initially well defined radiation quality is transformed into a complex mixture of diverse quality components after passing through a modest amount of material. This transformation of radiation quality must be understood to adequately explain the biological response of tissue to heavy ion radiation. A theoretical/experimental program to define an ion beam and its products in extended matter is described.

Wilson, J. W.↗
NASA NTRS1996

Segmentation of Unstructured Datasets

Datasets generated by computer simulations and experiments in Computational Fluid Dynamics tend to be extremely large and complex. It is difficult to visualize these datasets using standard techniques like Volume Rendering and Ray Casting. Object Segmentation provides a technique to extract and quantify regions of interest within these massive datasets. This thesis explores basic algorithms to extract coherent amorphous regions from two-dimensional and three-dimensional scalar unstructured grids. The techniques are applied to datasets from Computational Fluid Dynamics and from Finite Element Analysis.

Bhat, Smitha↗
NASA NTRS2006

Computational Analysis of Dual Radius Circulation Control Airfoils

The goal of the work is to use multiple codes and multiple configurations to provide an assessment of the capability of RANS solvers to predict circulation control dual radius airfoil performance and also to identify key issues associated with the computational predictions of these configurations that can result in discrepancies in the predicted solutions. Solutions were obtained for the Georgia Tech Research Institute (GTRI) dual radius circulation control airfoil and the General Aviation Circulation Control (GACC) dual radius airfoil. For the GTRI-DR airfoil, two-dimensional structured and unstructured grid computations predicted the experimental trend in sectional lift variation with blowing coefficient very well. Good code to code comparisons between the chordwise surface pressure coefficients and the solution streamtraces also indicated that the detailed flow characteristics were matched between the computations. For the GACC-DR airfoil, two-dimensional structured and unstructured grid computations predicted the sectional lift and chordwise pressure distributions accurately at the no blowing condition. However at a moderate blowing coefficient, although the code to code variation was small, the differences between the computations and experiment were significant. Computations were made to investigate the sensitivity of the sectional lift and pressure distributions to some of the experimental and computational parameters, but none of these could entirely account for the differences in the experimental and computational results. Thus, CFD may indeed be adequate as a prediction tool for dual radius CC flows, but limited and difficult to obtain two-dimensional experimental data prevents a confident assessment at this time.

Lee-Rausch, E. M.↗
NASA NTRS1991

Aerobrake aerothermodynamic environment predictions in support of the Aeroassist Flight Experiment

A computational fluid dynamic (CFD) simulation of the flow past an Aeroassist Flight Experiment (AFE) aerobrake under wind tunnel test conditions has been made. The Navier-Stokes equations in three dimensions were solved numerically using a finite-volume, implicit approach. Comparisons with experimental data include surface pressures and heat transfer rates and aerodynamic coefficients. Agreement with experiment is shown to be excellent. The dependence of the solution on the computational grid is explored. The present work is preliminary to simulation of the flow past the AFE under flight conditions, which at present cannot be duplicated with ground-based experimental facilities.

Fay, John F.↗
NASA NTRS1972

Fault-tolerance experiments with the JPL STAR computer.

Results of fault-tolerance experiments performed using an experimental computer with dynamic (standby) redundancy, including replaceable subsystems and a 'program rollback' provision to eliminate transient-caused errors. After a brief review of the specification of fault-tolerance with respect to transient faults, including a description of the method of injection of transient faults in software and system tests, fault-tolerance experiments carried out with this computer with regard to the determination of fault classes, software verification, system verification, and recovery stability are summarized. A test and repair processor is described which constitutes a special monitor unit of the computer and is used to obtain information for fault detection in the other subsystems of the computer and to ensure that proper recovery occurs when a fault is detected.

Avizienis, A.↗
NASA NTRS2001

Overview of ICE Project: Integration of Computational Fluid Dynamics and Experiments

Researchers at the NASA Glenn Research Center have developed a prototype integrated environment for interactively exploring, analyzing, and validating information from computational fluid dynamics (CFD) computations and experiments. The Integrated CFD and Experiments (ICE) project is a first attempt at providing a researcher with a common user interface for control, manipulation, analysis, and data storage for both experiments and simulation. ICE can be used as a live, on-tine system that displays and archives data as they are gathered; as a postprocessing system for dataset manipulation and analysis; and as a control interface or "steering mechanism" for simulation codes while visualizing the results. Although the full capabilities of ICE have not been completely demonstrated, this report documents the current system. Various applications of ICE are discussed: a low-speed compressor, a supersonic inlet, real-time data visualization, and a parallel-processing simulation code interface. A detailed data model for the compressor application is included in the appendix.

Stegeman, James D.↗
NASA NTRS1995

Modeling of the Expected Lidar Return Signal for Wake Vortex Experiments

A computer program that models the Lidar return signal for Wake Vortex experiments conducted by the Aerosol Research Branch was written. The specifications of the program and basic theory behind the calculations are briefly discussed. Results of the research and possible future improvements on it are also discussed.

Kruschwitz, Craig A.↗