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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Development of Porous Crystalline Materials for Selective Binding of O 2 from Air

Porous materials that take advantage of different chemisorptive behaviors of O 2 and N 2 could be an effective alternative to approaches based on physisorption for this important separation. Recently, the tetra-nuclear cobalt complex [(Co(III) 2 (bpbp)O 2 ) 2 bdc](PF 6 ) 4 (CSD code: GAMVIB; bpbp – = 2,6-bis(N,N-bis(2-pyridylmethyl)aminomethyl)-4-tert-butylphenolato; bdc 2– = 1,4-benzenedicarboxylato) was shown to have potential for O 2 /N 2 separations based on this concept. This observation raises the question of what other known materials have similar properties. Here, we combine structure screening with a high-throughput periodic density functional theory (DFT) workflow to investigate O 2 and N 2 adsorption in materials from validated crystal structure databases (e.g., CoRE-MOF database and CSD database). These calculations identify multiple materials that have similar di-Co clusters to GAMVIB that are predicted to selectively bind O 2 over N 2 , and suggest design rules that can be used to tune the O 2 and N 2 affinities in materials of this kind.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

A New Inversion Routine to Produce Vertical Electron-Density Profiles from Ionospheric Topside-Sounder Data

Two software applications have been produced specifically for the analysis of some million digital topside ionograms produced by a recent analog-to-digital conversion effort of selected analog telemetry tapes from the Alouette-2, ISIS-1 and ISIS-2 satellites. One, TOPIST (TOPside Ionogram Scalar with True-height algorithm) from the University of Massachusetts Lowell, is designed for the automatic identification of the topside-ionogram ionospheric-reflection traces and their inversion into vertical electron-density profiles Ne(h). TOPIST also has the capability of manual intervention. The other application, from the Goddard Space Flight Center based on the FORTRAN code of John E. Jackson from the 1960s, is designed as an IDL-based interactive program for the scaling of selected digital topside-sounder ionograms. The Jackson code has also been modified, with some effort, so as to run on modern computers. This modification was motivated by the need to scale selected ionograms from the millions of Alouette/ISIS topside-sounder ionograms that only exist on 35-mm film. During this modification, it became evident that it would be more efficient to design a new code, based on the capabilities of present-day computers, than to continue to modify the old code. Such a new code has been produced and here we will describe its capabilities and compare Ne(h) profiles produced from it with those produced by the Jackson code. The concept of the new code is to assume an initial Ne(h) and derive a final Ne(h) through an iteration process that makes the resulting apparent-height profile fir the scaled values within a certain error range. The new code can be used on the X-, O-, and Z-mode traces. It does not assume any predefined profile shape between two contiguous points, like the exponential rule used in Jackson s program. Instead, Monotone Piecewise Cubic Interpolation is applied in the global profile to keep the monotone nature of the profile, which also ensures better smoothness in the final profile than in Jackson s program. The new code uses the complete refractive index expression for a cold collisionless plasma and can accommodate the IGRF, T96, and other geomagnetic field models.

Wang, Yongli↗
NASA NTRS2016

Isotopic Ratios of Carbon and Oxygen in Titan's CO Using Alma

We report interferometric observations of carbon monoxide (CO) and its isotopologues in Titan's atmosphere using the Atacama Large Millimeter/submillimeter Array (ALMA). The following transitions were detected: CO (J = 1-0, 2-1, 3-2, 6-5), C-13 O (J = 2-1, 3-2, 6-5), C-18 O (J = 2-1, 3-2), and C-17 O (J = 3-2). Molecular abundances and the vertical atmospheric temperature profile were derived by modeling the observed emission line profiles using NEMESIS, a line-by-line radiative transfer code. We present the first spectroscopic detection of O-17 in the outer solar system with C-17 O detected at greater than 8 sigma confidence. The abundance of CO was determined to be 49.6 +/- 1.8 ppm, assumed to be constant with altitude, with isotopic ratios C-12/C-13 = 89.9 +/- 3.4, O-16/O-18 = 486 +/- 22, and O-16/O-17 = 2917 +/- 359. The measurements of C-12/C-13 and O-16/O-18 ratios are the most precise values obtained in Titan's atmospheric CO to date. Our results are in good agreement with previous studies and suggest no significant deviations from standard terrestrial isotopic ratios.

Serigano, Joseph↗
NASA NTRS1993

Loss of ring current O(+) ions due to interaction with Pc 5 waves

A test particle code is used here to investigate ring current ion interaction with Pc 5 waves, combined with convection and corotation electric fields, with emphasis on the loss of O(+) ions over the dayside magnetosphere. A new loss mechanism for the O(+) ions due to the combined effects of convection and corotation electric fields and interactions with Pc 5 waves via a magnetic drift-bound resonance is presented. For given fields, whether a particle gains or losses energy depends on its initial kinetic energy, pitch angle at the equatorial plane, and the position of its guiding center with respect to the azimuthal phase of the wave. The ring current O(+) ions show a dispersion in energies and L values with decreasing local time across the dayside, and a bulk shift to lower energies and higher L values. Due to interaction with the Pc 5 waves, the particle's kinetic energy can drop below that required to overcome the convection potential and the particle is lost to the dayside magnetopause by a sunward E x B drift.

Li, Xinlin↗
NASA NTRS2000

Error Estimates for Emission Lines in the Hydrogen and Helium Isosequences

Emission lines from hydrogen and helium isosequence are among tile strongest in X-ray spectra; they will soon be used to measure the temperature, density, and equilibrium state of collisionally excited, astrophysical plasmas. We have created a new plasma code, APEC, which calculates the emission from such a plasma. APEC calculates the line emission from the direct electron and proton excitation rate and the radiative and dielectronic recombination rate. We show how different collisional plasma codes give varying emissivities for some strong lines of O VII and Fe XXVI, where direct excitation is the. primary effect. This variation is partly due to simple differences in the plasma code. However, the primary reason is that much work remains to be done on experimental and theoretical calculations of the, atomic rates. Large (approximately 50%) differences exist even for excitation rates for hydrogenic ions.

Smith, R. K.↗
NASA NTRS1990

Error control techniques for satellite and space communications

An expurgated upper bound on the event error probability of trellis coded modulation is presented. This bound is used to derive a lower bound on the minimum achievable free Euclidean distance d sub (free) of trellis codes. It is shown that the dominant parameters for both bounds, the expurgated error exponent and the asymptotic d sub (free) growth rate, respectively, can be obtained from the cutoff-rate R sub O of the transmission channel by a simple geometric construction, making R sub O the central parameter for finding good trellis codes. Several constellations are optimized with respect to the bounds.

Costello, Daniel J., Jr.↗
NASA NTRS1974

Performance of convolutional codes on fading channels typical of planetary entry missions

The performance of convolutional codes in fading channels typical of the planetary entry channel is examined in detail. The signal fading is due primarily to turbulent atmospheric scattering of the RF signal transmitted from an entry probe through a planetary atmosphere. Short constraint length convolutional codes are considered in conjunction with binary phase-shift keyed modulation and Viterbi maximum likelihood decoding, and for longer constraint length codes sequential decoding utilizing both the Fano and Zigangirov-Jelinek (ZJ) algorithms are considered. Careful consideration is given to the modeling of the channel in terms of a few meaningful parameters which can be correlated closely with theoretical propagation studies. For short constraint length codes the bit error probability performance was investigated as a function of E sub b/N sub o parameterized by the fading channel parameters. For longer constraint length codes the effect was examined of the fading channel parameters on the computational requirements of both the Fano and ZJ algorithms. The effects of simple block interleaving in combatting the memory of the channel is explored, using the analytic approach or digital computer simulation.

Modestino, J. W.↗
NASA NTRS1995

Some Progress in Large-Eddy Simulation using the 3-D Vortex Particle Method

This two-month visit at CTR was devoted to investigating possibilities in LES modeling in the context of the 3-D vortex particle method (=vortex element method, VEM) for unbounded flows. A dedicated code was developed for that purpose. Although O(N(sup 2)) and thus slow, it offers the advantage that it can easily be modified to try out many ideas on problems involving up to N approx. 10(exp 4) particles. Energy spectrums (which require O(N(sup 2)) operations per wavenumber) are also computed. Progress was realized in the following areas: particle redistribution schemes, relaxation schemes to maintain the solenoidal condition on the particle vorticity field, simple LES models and their VEM extension, possible new avenues in LES. Model problems that involve strong interaction between vortex tubes were computed, together with diagnostics: total vorticity, linear and angular impulse, energy and energy spectrum, enstrophy. More work is needed, however, especially regarding relaxation schemes and further validation and development of LES models for VEM. Finally, what works well will eventually have to be incorporated into the fast parallel tree code.

Winckelmans, G. S.↗
NASA NTRS1988

High temperature transport properties of air - N-O interaction energies and collision integrals

Potential curves for the higher-lying states of NO are used together with a general scattering code to compute accurate values of transport collision integrals for N(4S/0/)-O(3P) interactions. It is found that the major contribution to the collision integrals comes from these higher-lying states of NO. New values of the collision integrals for N(4S/0/)-N(4S/0/) and O(3P)-O(3P) interactions are computed as well. The tabulations of the collision integrals cover a broad range of temperatures from 250 to 100,000 K and can be used to determine transport properties such as viscosity, thermal conductivity, and the diffusion coefficient to the second order.

Levin, E.↗
DOE OSTI2021

Probing the antiknock effect of anisole through an ignition, speciation and modeling study of its blends with isooctane

In order to unravel the reaction pathways relevant to anisole co-oxidation within a fuel blend, a detailed study of isooctane/anisole blends was performed with the ULille RCM. Ignition delays as well as mole fraction profiles were measured during a two-stage ignition delay using sampling and GC techniques. These results are used to validate a kinetic model developed from ab initio calculations for the most relevant rate constants which included H-atom abstraction reactions from anisole, and reactions on the potential energy surfaces of methoxyphenyl + O 2 and anisyl + O 2 . Pressure dependent rate constants were computed for the methoxyphenyl + O 2 and anisyl + O 2 reactive systems using master equation code analysis. The new kinetic model shows good agreement with the experimental data. Dual brute-force sensitivity analysis was performed, on both first- and second-stages of ignition, allowing the identification of the most important reactions in the prediction of both ignition delays. It was observed that while pure anisole does not show NTC behavior, a 60/40 isooctane/anisole blend displays such behavior, as well as two-stage ignition. This suggests anisole addition may not be as beneficial to knock resistance as expected from its high octane number. The kinetic modeling results demonstrate the importance of H-abstraction reactions both from the methoxy group and from the aryl ring in ortho-position and the addition of the resultant radicals to O2, mostly leading to the formation of polar or non-aromatic products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum Manifold Learning

SAND2022-12600 O Quantum Manifold Learning is a Python code to perform manifold learning from point clouds. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Sarovar, Mohan↗
DOE OSTI2022

VoroCrust-Meshing v.1.0

SAND2022-12900 O VoroCrust-Meshing is an automated code for Voronoi meshing, which is useful for many types of simulations in diverse fields. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Ebeida, Mohamed↗
NASA NTRS1989

Spectral solution of the incompressible Navier-Stokes equations on the Connection Machine2

The issue of solving the time-dependent incompressible Navier-Stokes equations on the Connection Machine 2 is addressed, for the problem of transition to turbulence of the steady flow in a channel. The spectral algorithm used serially requires O(N4) operations when solving the equations on an N x N x N grid; using the massive parallelism of the CM, it becomes an O(N2) problem. Preliminary timings of the code, written in LISP, are included and compared with a corresponding code optimized for the Cray-2 for a 128 x 128 x 101 grid.

Tomboulian, Sherryl↗
NASA NTRS1992

Automatic differentiation of advanced CFD codes for multidisciplinary design

Automated multidisciplinary design of aircraft and other flight vehicles requires the optimization of complex performance objectives with respect to a number of design parameters and constraints. The effect of these independent design variables on the system performance criteria can be quantified in terms of sensitivity derivatives which must be calculated and propagated by the individual discipline simulation codes. Typical advanced CFD analysis codes do not provide such derivatives as part of a flow solution; these derivatives are very expensive to obtain by divided (finite) differences from perturbed solutions. It is shown that sensitivity derivatives can be obtained accurately and efficiently using the ADIFOR source translator for automatic differentiation. In particular, it is demonstrated that the 3-D, thin-layer Navier-Stokes, multigrid flow solver called TLNS3D is amenable to automatic differentiation in the forward mode even with its implicit iterative solution algorithm and complex turbulence modeling. It is significant that by using computational differentiation, consistent discrete nongeometric sensitivity derivatives have been obtained from an aerodynamic 3-D CFD code in a relatively short time, e.g., O(man-week) not O(man-year).

Bischof, C.↗
NASA NTRS1994

Magnetospheric space plasma investigations

A time dependent semi-kinetic model that includes self collisions and ion-neutral collisions and chemistry was developed. Light ion outflow in the polar cap transition region was modeled and compared with data results. A model study of wave heating of O+ ions in the topside transition region was carried out using a code which does local calculations that include ion-neutral and Coulomb self collisions as well as production and loss of O+. Another project is a statistical study of hydrogen spin curve characteristics in the polar cap. A statistical study of the latitudinal distribution of core plasmas along the L=4.6 field line using DE-1/RIMS data was completed. A short paper on dual spacecraft estimates of ion temperature profiles and heat flows in the plasmasphere ionosphere system was prepared. An automated processing code was used to process RIMS data from 1981 to 1984.

Comfort, Richard H.↗
DOE OSTI2024

Biogeochemistry simulations for the Salt Marsh Accretion Response to Temperature eXperiment (SMARTX)

Coastal ecosystems have been largely ignored in Earth system models but are important zones for carbon and nutrient processing. Interactions between water, microbes, soil, sediments, and vegetation are important for mechanistic representation of coastal processes and ecosystem function. To investigate the role of these feedbacks, we used a reactive transport model (PFLOTRAN) that has the capability to be connected to the Energy Exascale Earth System Model (E3SM). PFLOTRAN was used to incorporate redox reactions and track chemical species important for coastal ecosystems as well as define simple representations of vegetation dynamics. Our goal was to incorporate oxygen flux, salinity, pH, sulfur cycling, and methane production along with plant-mediated transport of gases and tidal flux. Using porewater profile and incubation data for model calibration and evaluation, we were able to create depth-resolved biogeochemical soil profiles for saltmarsh habitat and use this updated representation to simulate direct and indirect effects of elevated CO2 and temperature on subsurface biogeochemical cycling. We found that simply changing the partial pressure of CO2 or increasing temperature in the model did not fully reproduce observed changes in the porewater profile, but the inclusion of plant or microbial responses to CO2 and temperature manipulations was more accurate in representing porewater concentrations. This indicates the importance of characterizing tightly coupled vegetation-subsurface processes for developing predictive understanding and the need for measurement of plant-soil interactions on the same time scale to understand how hotspots or moments are generated.Included in this data package are PFLOTRAN input (PFLOTRAN input files and chemical database) files for simulating single column biogeochemistry, root, and tide interactions at the Global Change Research Wetland (Kirkpatrick Marsh; Edgewater, MD). The biogeochemical network includes soil organic matter decomposition, nitrogen, iron, and sulfur cycling, and methanogenesis. Reduced species can be oxidized and plant processes include oxygen and nutrient priming, methane release, and nutrient uptake.Inputs:TAI_database.dat - geochemical database for reactions, more information on database structure and variables can be found here https://www.pflotran.org/documentation/user_guide/cards/pages/geochemical_database.htmlswamp.in - input file for biogeochemical network in PFLOTRANswamp_eCO2.in - input file for biogeochemical network in PFLOTRAN with input gas partial pressures/concentrations adjusted for elevated CO2 treatmentsOutputs:swamp_obs_0.tec - hourly porewater concentrations from from multiple depths in the soil columnswamp_eCO2_obs_0.tec - hourly porewater concentrations from multiple depths in the soil column for elevated CO2 treatmentsPFLOTRAN code access: https://github.com/fmyuan/pflotran-elm-interface.git

54 ENVIRONMENTAL SCIENCES↗