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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Self-Consistent Large-Scale Magnetosphere-Ionosphere Coupling: Computational Aspects and Experiments

Both external and internal phenomena impact the terrestrial magnetosphere. For example, solar wind and particle precipitation effect the distribution of hot plasma in the magnetosphere. Numerous models exist to describe different aspects of magnetosphere characteristics. For example, Tsyganenko has developed a series of models (e.g., [TSYG89]) that describe the magnetic field, and Stern [STER75] and Volland [VOLL73] have developed an analytical model that describes the convection electric field. Over the past several years, NASA colleague Khazanov, working with Fok and others, has developed a large-scale coupled model that tracks particle flow to determine hot ion and electron phase space densities in the magnetosphere. This model utilizes external data such as solar wind densities and velocities and geomagnetic indices (e.g., Kp) to drive computational processes that evaluate magnetic, electric field, and plasma sheet models at any time point. These models are coupled such that energetic ion and electron fluxes are produced, with those fluxes capable of interacting with the electric field model. A diagrammatic representation of the coupled model is shown.

Newman, Timothy S.↗
DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗
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.↗
DOE OSTI2016

Yale High Energy Physics Research

This grant of $95,000 funds (1) high performance computing for the ATLAS experiment, construction of a wire-winding machine used for the microboone experiment, and computing used for theoretical calculations in lattice QCD

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗