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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Higher order turbulence closure models

Theoretical models are developed and numerical studies conducted on various types of flows including both elliptic and parabolic. The purpose of this study is to find better higher order closure models for the computations of complex flows. This report summarizes three new achievements: (1) completion of the Reynolds-stress closure by developing a new pressure-strain correlation; (2) development of a parabolic code to compute jets and wakes; and, (3) application to a flow through a 180 deg turnaround duct by adopting a boundary fitted coordinate system. In the above mentioned models near-wall models are developed for pressure-strain correlation and third-moment, and incorporated into the transport equations. This addition improved the results considerably and is recommended for future computations. A new parabolic code to solve shear flows without coordinate tranformations is developed and incorporated in this study. This code uses the structure of the finite volume method to solve the governing equations implicitly. The code was validated with the experimental results available in the literature.

Amano, Ryoichi S.↗
NASA NTRS2000

A Simple Tool for the Design and Analysis of Multiple-Reflector Antennas in a Multi-Disciplinary Environment

The process of designing and analyzing a multiple-reflector system has traditionally been time-intensive, requiring large amounts of both computational and human time. At many frequencies, a discrete approximation of the radiation integral may be used to model the system. The code which implements this physical optics (PO) algorithm was developed at the Jet Propulsion Laboratory. It analyzes systems of antennas in pairs, and for each pair, the analysis can be computationally time-consuming. Additionally, the antennas must be described using a local coordinate system for each antenna, which makes it difficult to integrate the design into a multi-disciplinary framework in which there is traditionally one global coordinate system, even before considering deforming the antenna as prescribed by external structural and/or thermal factors. Finally, setting up the code to correctly analyze all the antenna pairs in the system can take a fair amount of time, and introduces possible human error. The use of parallel computing to reduce the computational time required for the analysis of a given pair of antennas has been previously discussed. This paper focuses on the other problems mentioned above. It will present a methodology and examples of use of an automated tool that performs the analysis of a complete multiple-reflector system in an integrated multi-disciplinary environment (including CAD modeling, and structural and thermal analysis) at the click of a button. This tool, named MOD Tool (Millimeter-wave Optics Design Tool), has been designed and implemented as a distributed tool, with a client that runs almost identically on Unix, Mac, and Windows platforms, and a server that runs primarily on a Unix workstation and can interact with parallel supercomputers with simple instruction from the user interacting with the client.

Katz, Daniel S.↗
DOE OSTI2024

Excited state electronic structure of dimethyl disulfide involved in photodissociation at ∼200 nm

Dimethyl disulfide (DMDS), one of the smallest organic molecules with an S–S bond, serves as a model system for understanding photofragmentation in polypeptides and proteins. Prior studies of DMDS photodissociation excited at ∼266 nm and ∼248 nm have elucidated the mechanisms of S–S and C–S bond cleavage, which involve the lowest excited electronic states S 1 and S 2 . Far less is known about the dissociation mechanisms and electronic structure of relevant excited states of DMDS excited at ∼200 nm. Herein we present calculations of the electronic structure and properties of electronic states S 1 –S 6 accessed when DMDS is excited at ∼200 nm. Our analysis includes a comparison of theoretical and experimental UV spectra, as well as theoretically predicted one-dimensional cuts through the singlet and triplet potential energy surfaces along the S–S and C–S bond dissociation coordinates. Finally, we present calculations of spin–orbit coupling constants at the Franck–Condon geometry to assess the likelihood of ultrafast intersystem crossing. We show that choosing an accurate yet computationally efficient electronic structure method for calculating the S 0 –S 6 potential energy surfaces along relevant dissociation coordinates is challenging due to excited states with doubly excited character and/or mixed Rydberg-valence character. Our findings demonstrate that the extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) balances this computational efficiency and accuracy, as it captures both the Rydberg character of states in the Franck–Condon region and multiconfigurational character toward the bond-dissociation limits. In conclusion, we compare the performance of XMS-CASPT2 to a new variant of equation of motion coupled cluster theory with single, double, and perturbative triple corrections, EOM-CCSD(T)(a)*, finding that EOM-CCSD(T)(a)* significantly improves the treatment of doubly excited states compared to EOM-CCSD, but struggles to quantitatively capture asymptotic energies along bond dissociation coordinates for these states.

Rishi, Varun↗
NASA NTRS1973

Simultaneous observation solutions for NASA-MOTS and SPEOPT station positions on the North American datum

Simultaneous observations of the GEOS-I and II flashing lamps by the NASA MOTS and SPEOPT cameras on the North American Datum (NAD) were analyzed using geometrical techniques to provide an adjustment of the station coordinates. Two separate adjustments were obtained. An optical data only solution was computed in which the solution scale was provided by the Rosman-Mojave distance obtained from a dynamic station solution. In a second adjustment, scaling was provided by processing simultaneous laser ranging data from Greenbelt and Wallops Island in a combined optical-laser solution. Comparisons of these results with previous GSFC dynamical solutions indicate an rms agreement on the order of 4 meters or better in each coordinate. Comparison with a detailed gravimetric geoid of North America yields agreement of 3 meters or better for mainland U.S. stations and 7 and 3 meters, respectively, for Bermuda and Puerto Rico.

Reece, J. S.↗
NASA NTRS1994

Lagrangian Transport Calculations Using UARS Data. Part I: Passive Tracers

The transport of passive tracers observed by UARS has been simulated using computed trajectories of thousands of air parcels initialized on a three-dimensional stratospheric grid. These trajectories are calculated in isentropic coordinates using horizontal winds provided by the United Kingdom Meteorological Office data assimilation system and vertical (cross-isentropic) velocities computed using a fast radiation code.

UARS computed trajectories↗
NASA NTRS2006

Processing EOS MLS Level-2 Data

A computer program performs level-2 processing of thermal-microwave-radiance data from observations of the limb of the Earth by the Earth Observing System (EOS) Microwave Limb Sounder (MLS). The purpose of the processing is to estimate the composition and temperature of the atmosphere versus altitude from .8 to .90 km. "Level-2" as used here is a specialists f term signifying both vertical profiles of geophysical parameters along the measurement track of the instrument and processing performed by this or other software to generate such profiles. Designed to be flexible, the program is controlled via a configuration file that defines all aspects of processing, including contents of state and measurement vectors, configurations of forward models, measurement and calibration data to be read, and the manner of inverting the models to obtain the desired estimates. The program can operate in a parallel form in which one instance of the program acts a master, coordinating the work of multiple slave instances on a cluster of computers, each slave operating on a portion of the data. Optionally, the configuration file can be made to instruct the software to produce files of simulated radiances based on state vectors formed from sets of geophysical data-product files taken as input.

Snyder, W. Van↗
NASA NTRS1979

A hybridized method for computing high-Reynolds-number hypersonic flow about blunt bodies

A hybridized method for computing the flow about blunt bodies is presented. In this method the flow field is split into its viscid and inviscid parts. The forebody flow field about a parabolic body is computed. For the viscous solution, the Navier-Stokes equations are solved on orthogonal parabolic coordinates using explicit finite differencing. The inviscid flow is determined by using a Moretti type scheme in which the Euler equations are solved, using explicit finite differences, on a nonorthogonal coordinate system which uses the bow shock as an outer boundary. The two solutions are coupled along a common data line and are marched together in time until a converged solution is obtained. Computed results, when compared with experimental and analytical results, indicate the method works well over a wide range of Reynolds numbers and Mach numbers.

Weilmuenster, K. J.↗
NASA NTRS1983

Hybrid perturbation/Bubnov-Galerkin technique for nonlinear thermal analysis

A two step hybrid analysis technique to predict the nonlinear steady state temperature distribution in structures and solids is presented. The technique is based on the regular perturbation expansion and the classical Bubnov-Galerkin approximation. The functions are obtained by using the regular perturbation method. These functions are selected as coordinate functions and the classical Bubnov-Galerkin technique is used to compute their amplitudes. The potential of the proposed hybrid technique for the solution of nonlinear thermal problems is discussed. The effectiveness of this technique is demonstrated by the effects of conduction, convection, and radiation modes of heat transfer. It is indicated that the hybrid technique overcomes the two major drawbacks of the classical techniques: (1) the requirement of using a small parameter in the regular perturbation method; and (2) the arbitrariness in the choice of the coordinate functions in the Bubnov-Galerkin technique. The proposed technique extends the range of applicability of the regular perturbation method and enhances the effectiveness of the Bubnov-Galerkin technique.

Noor, A. K.↗
NASA NTRS2012

Efficient Implementation of the Invariant Imbedding T-Matrix Method and the Separation of Variables Method Applied to Large Nonspherical Inhomogeneous Particles

Three terms, ''Waterman's T-matrix method'', ''extended boundary condition method (EBCM)'', and ''null field method'', have been interchangeable in the literature to indicate a method based on surface integral equations to calculate the T-matrix. Unlike the previous method, the invariant imbedding method (IIM) calculates the T-matrix by the use of a volume integral equation. In addition, the standard separation of variables method (SOV) can be applied to compute the T-matrix of a sphere centered at the origin of the coordinate system and having a maximal radius such that the sphere remains inscribed within a nonspherical particle. This study explores the feasibility of a numerical combination of the IIM and the SOV, hereafter referred to as the IIMþSOV method, for computing the single-scattering properties of nonspherical dielectric particles, which are, in general, inhomogeneous. The IIMþSOV method is shown to be capable of solving light-scattering problems for large nonspherical particles where the standard EBCM fails to converge. The IIMþSOV method is flexible and applicable to inhomogeneous particles and aggregated nonspherical particles (overlapped circumscribed spheres) representing a challenge to the standard superposition T-matrix method. The IIMþSOV computational program, developed in this study, is validated against EBCM simulated spheroid and cylinder cases with excellent numerical agreement (up to four decimal places). In addition, solutions for cylinders with large aspect ratios, inhomogeneous particles, and two-particle systems are compared with results from discrete dipole approximation (DDA) computations, and comparisons with the improved geometric-optics method (IGOM) are found to be quite encouraging.

Invariant imbedding method↗
DOE OSTI2024

Anion–Cation–Anion Ion Triplet Characterization by Computation and Photoelectron Spectroscopy

Ion triplets of the chloride salts of two commonly used weakly coordinating cations are reported (i.e., Cl – ·NMe 4 + Cl – (1 – ) and Cl – ·PPh 4 + Cl – (2 – )). Negative ion photoelectron spectra at 20 K afford vertical and adiabatic detachment energies of 5.18 and 5.00 eV (1 – ) and 5.03 and 4.70 eV (2 – ), respectively. These results are well reproduced by coupled cluster calculations with single, double, and perturbative triple excitations (CCSD(T)) whereas M06-2X is systematically too small by ~0.3 eV (i.e., 7 kcal mol –1 ). The structures of both 1 – and 2 – have five or six C–H···Cl – interactions that stabilize these cluster anions by 32 (1 – ) and 27 (2 – ) kcal mol –1 as given by their chloride dissociation enthalpies. In conclusion, these values drop to 7.4 and 3.8 kcal mol –1 in dichloromethane based up conductor-like polarizable continuum model calculations and suggest that X – ·M + X – ion triplets with a weakly coordinating cation maybe the reactive form of salts under some conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Automation of computer-aided astrometric reduction of photographs of satellites

Programs supporting the calculation of topocentric spherical coordinates of satellites from satellite images on negatives are discussed. Particular attention is given to a program for automatic identification of negatives obtained by the AFU-75 camera, and to the minimization of the amount of input information.

Iurova, L. A.↗
NASA NTRS1982

Transonic potential flow and coordinate generation for bodies in a wind tunnel

An accurate method has been developed for computation of transonic potential flow about a 2-D lifting airfoil or an axisymmetric body in a wind tunnel. The computational mesh is nearly orthogonal everywhere and is generated by a sequence of Schwarz-Christoffel transformations and shearings to obtain an '0' grid near the body. A conservative finite-volume scheme for the full-potential equation and exact boundary conditions is used together with 'retarded' density to solve efficiently transonic flow with embedded shocks and large regions of supersonic flow. Supersonic free-stream flows are also solved with captured bow shocks and embedded subsonic regions.

Doria, M. L.↗
NASA NTRS2005

Estimating Aeroheating of a 3D Body Using a 2D Flow Solver

A method for rapidly estimating the aeroheating, shear stress, and other properties of hypersonic flow about a three-dimensional (3D) blunt body has been devised. First, the geometry of the body is specified in Cartesian coordinates. The surface of the body is then described by its derivatives, coordinates, and principal curvatures. Next, previously relatively simple equations are used to find, for each desired combination of angle of attack and meridional angle, a scaling factor and the shape of an equivalent axisymmetric body. These factors and equivalent shapes are entered as inputs into a previously developed computer program that solves the two-dimensional (2D) equations of flow in a non-equilibrium viscous shock layer (VSL) about an axisymmetric body. The coordinates in the output of the VSL code are transformed back to the Cartesian coordinates of the 3D body, so that computed flow quantities can be registered with locations in the 3D flow field of interest. In tests in which the 3D bodies were elliptic paraboloids, the estimates obtained by use of this method were found to agree well with solutions of 3D, finite-rate-chemistry, thin-VSL equations for a catalytic body.

Scott, Carl D.↗
DOE OSTI2021

Trigger-based Incremental Data Processing with Unified Sync and Async Model

In recent years, more and more applications in the cloud have needs to process large-scale on-line datasets, which evolve over time as new entries are added and existing entries are modified. Several programming frameworks, such as Percolator and Oolong, are proposed for such incremental data processing and can achieve efficient processing with an event-driven abstraction. However, these frameworks are inherently asynchronous, leaving the heavy burden of managing synchronization to applications' developers, which further significantly restricts their usabilities. In this study, we propose a trigger-based incremental computing framework in the cloud, called Domino, with both synchronous and asynchronous mechanisms to coordinate parallel triggers. With this new framework, both synchronous and asynchronous applications can be seamlessly developed. Use cases and extensive evaluation results confirm that it can deliver sufficient performance, and also is easy to use for incremental applications in large-scale distributed computing.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1981

An approximate solution to improve computational efficiency of impedance-type payload load prediction

The computational efficiency of the impedance type loads prediction method was studied. Three goals were addressed: devise a method to make the impedance method operate more efficiently in the computer; assess the accuracy and convenience of the method for determining the effect of design changes; and investigate the use of the method to identify design changes for reduction of payload loads. The method is suitable for calculation of dynamic response in either the frequency or time domain. It is concluded that: the choice of an orthogonal coordinate system will allow the impedance method to operate more efficiently in the computer; the approximate mode impedance technique is adequate for determining the effect of design changes, and is applicable for both statically determinate and statically indeterminate payload attachments; and beneficial design changes to reduce payload loads can be identified by the combined application of impedance techniques and energy distribution review techniques.

White, C. W.↗
NASA NTRS1994

Computer-Controlled, Motorized Positioning System

Computer-controlled, motorized positioning system developed for use in robotic manipulation of samples in custom-built secondary-ion mass spectrometry (SIMS) system. Positions sample repeatably and accurately, even during analysis in three linear orthogonal coordinates and one angular coordinate under manual local control, or microprocessor-based local control or remote control by computer via general-purpose interface bus (GPIB).

Vargas-Aburto, Carlos↗
NASA NTRS1982

A grid spacing control technique for algebraic grid generation methods

A technique which controls the spacing of grid points in algebraically defined coordinate transformations is described. The technique is based on the generation of control functions which map a uniformly distributed computational grid onto parametric variables defining the physical grid. The control functions are smoothed cubic splines. Sets of control points are input for each coordinate directions to outline the control functions. Smoothed cubic spline functions are then generated to approximate the input data. The technique works best in an interactive graphics environment where control inputs and grid displays are nearly instantaneous. The technique is illustrated with the two-boundary grid generation algorithm.

Smith, R. E.↗
NASA NTRS1982

Rotational and vibrational spectra of ethynol from quantum-mechanical calculations

It is noted that ethynol (HCCOH), despite the theoretical prediction of its stability to tautomerization to ketene, has thus far not been observed. It is shown here that the identification of this unknown molecule, both in space and in the laboratory, can be aided by an ab initio calculation of spectroscopic parameters. At the HF/3-21G level, harmonic vibrational frequencies are computed by way of analytic second differentiation of the Hartee-Fock (HF) energy with respect to the nuclear coordinates. After applying an empirical scale factor, the resultant frequencies are (per cm) 473, 517, 773, 841, 1003, 1217, 2206, 3285, and 3418. The computed dipole moment at the CISD/DZ+P level is 1.79 D. At the CISD+Q/DZ+P level, the molecule's rotational constants are determined. After scaling by empirical correction factors, they are used in deriving the 4(04) - 3(03) frequency of 76.81 + or - 0.3 GHz with a triplet splitting of 0.30 + or - 0.01 GHz. The triplet splitting involves 4(14) - 3(13) and 4(13) - 3(12) relative to the 4(04) - 3(03) transition as the central line.

Defrees, D. J.↗