SEARCH · Search NASA
Results for “computers”
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.
Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry
Abstract not provided
Parallel Computing for Module-Based Computational Experiment
Large-scale scientific code plays an important role in scientific researches. In order to facilitate module and element evaluation in scientific applications, we introduce a unit testing framework and describe the demand for module-based experiment customization. We then develop a parallel version of the unit testing framework to handle long-term simulations with a large amount of data. Specifically, we apply message passing based parallelization and I/O behavior optimization to improve the performance of the unit testing framework and use profiling result to guide the parallel process implementation. Finally, we present a case study on litter decomposition experiment using a standalone module from a large-scale Earth System Model. This case study is also a good demonstration on the scalability, portability, and high-efficiency of the framework.
Validation of Grid-Based Hex Meshes With Computational Solid Mechanics.
Abstract not provided.
Computational Evaluation of Factors Governing Catalytic 2-Keto Acid Decarboxylation
Explore the source record for details and available documents.
Computer-Aided Diagnosis of Lung Nodules in Computed Tomography by Using Phylogenetic Diversity, Genetic Algorithm, and SVM
Lung cancer is pointed as the major cause of death among patients with cancer throughout the world. This work is intended to develop a methodology for diagnosis of lung nodules using images from the Image Database Consortium and Image Database Resource Initiative (LIDC-IDRI). The proposed methodology uses image processing and pattern recognition techniques. In order to differentiate between the patterns of malignant and benign nodules, we used phylogenetic diversity by means of particular indexes, that are: intensive quadratic entropy, extensive quadratic entropy, average taxonomic distinctness, total taxonomic distinctness, and pure diversity indexes. After that, we applied the genetic algorithm for selection of the best model. In the tests’ stage, we applied the proposed methodology to 1405 (394 malignant and 1011 benign) nodules. The proposed work presents promising results at the classification into malignant and benign, achieving accuracy of 92.52%, sensitivity of 93.1% and specificity of 92.26%. The results demonstrated a good rate of correct detections using texture features. Since a precocious detection allows a faster therapeutic intervention, thus a more favorable prognostic to the patient, we propose herein a methodology that contributes to the area in this aspect.
Computational determination of the pigment binding motif in the chlorosome protein a of green sulfur bacteria
We present a molecular-scale model of Bacteriochlorophyll a (BChl a) binding to the chlorosome protein A (CsmA) of Chlorobaculum tepidum, and the aggregated pigment–protein dimer, as determined from protein–ligand docking and quantum chemistry calculations. Our calculations provide strong evidence that the BChl a molecule is coordinated to the His25 residue of CsmA, with the magnesium center of the bacteriochlorin ring situated <3 Å from the imidazole nitrogen atom of the histidine sidechain, and the phytyl tail aligned along the nonpolar residues of the α-helix of CsmA. We also confirm that the Q y band in the absorption spectra of BChl a experiences a large (+16 to +43 nm) redshift when aggregated with another BChl a molecule in the CsmA dimer, compared to the BChl a in solvent; this redshift has been previously established by experimental researchers. We propose that our model of the BChl a–CsmA binding motif, where the dimer contains parallel aligned N-terminal regions, serves as the smallest repeating unit in a larger model of the para-crystalline chlorosome baseplate protein.
Combined computational and experimental investigation of the refractory properties of La2Zr2O7
Not Available
Biofilm growth in porous media: Experiments, computational modeling at the porescale, and upscaling
Abstract not provided
CUDA and MPI performances on the computation of Rossi-α distribution from pulsed neutron sources
Not Available
A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO 4 3- /niobic acid, or sulfuric acid catalysts
We report on a combined experimental and theoretical study of the acid catalyzed dehydration of d-fructose in dimethylsulfoxide (DMSO) using; Amberlyst 70, PO 4 3- /niobic acid, and sulfuric acid as catalysts. The reaction has been studied and intermediates characterized using; 13C, 1H, and 17O NMR, and high resolution electrospray ionization mass spectrometry (HR ESI–MS). High level G4MP2 theory calculations are used to understand the thermodynamic landscape for the reaction mechanism in DMSO. We have experimentally identified two key intermediates in the dehydration of fructose to form HMF that were also identified, using theory, as local minima on the potential surface for reaction. A third intermediate, a species capable of undergoing keto–enol tautomerism, was also experimentally detected. However, it was not possible to experimentally distinguish between the keto and the enol forms. These data with different catalysts are consistent with common intermediates along the reaction pathway from fructose to HMF in DMSO. The role of oxygen in producing acidic species in reactions carried out in DMSO in presence of air is also discussed.
Frequency regulation service provision in data center with computational flexibility
Not provided.
Computational inference of gene regulatory networks: Approaches, limitations and opportunities
Not provided.
Structural analysis of char by Raman spectroscopy: Improving band assignments through computational calculations from first principles
Not Available
Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
Not Available