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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
DOE OSTI2023

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM 2 Sb 2 (A = Ba, Sr; M = Zn, Cd)

Five novel Zintl phase solid solutions in the Ba 1–x Sr x Zn 2–y Cd y Sb 2 (0 ≤ x ≤ 0.13(1); 0 ≤ y ≤ 0.32(2)) system were successfully synthesized by the molten Pb metal-flux method, and the powder X-ray diffraction and single-crystal X-ray diffraction analyses proved that all five title compounds adopted the BaCu 2 S 2 -type phase having the orthorhombic Pnma space group (Z = 4, Pearson code oP20) with five crystallographically independent atomic sites. The previously studied BaCu 2 S 2 -type antimonides demonstrated a limited tolerance for doping in contrast to the CaAl 2 Si 2 -type antimonides. To understand the relatively narrower phase width and limited dopability of the title BaCu 2 S 2 -type phase than the CaAl 2 Si 2 -type phase in the overall Ba 1–x Sr x Zn 2–y Cd y Sb 2 system, the radius ratio of cations and anionic elements r + /r – for two structure types were thoroughly investigated. For the first time, the r + /r – ratio was identified as a critical factor for the phase selectivity: (1) r + /r – > 1 favored the BaCu 2 S 2 -type phase, and (2) r + /r – < 1 favored the CaAl 2 Si 2 -type phase. Further, we also revealed the structural transformation mechanism from the more widely observed CaAl 2 Si 2 -type phase to the title BaCu 2 S 2 -type phase as the relatively larger cationic elements were introduced to the system. A series of DFT calculations using the three hypothetical models indicated that a resonance peak near EF in the density of states curves was descended from the relatively flat band structure at several special symmetry points rationalizing the enhanced Seebeck coefficients of Ba 0.94(1) Sr 0.06 Zn 1.86(3) Cd 0.14 Sb 2 and Ba 0.96(1) Sr 0.04 Zn 1.68(2) Cd 0.32 Sb 2 . Electron localization function analysis rationalized the correlation between the polarity change of anionic Zn/Cd–Sb bonds and the charge carrier mobility on the anionic frameworks. Temperature-dependent thermoelectric properties were studied for the four title compounds, and the results proved that the Sr and Cd doping in the title Ba 1–x Sr x Zn 2–y Cd y Sb 2 system successfully enhanced the ZT values through the increased Seebeck coefficients and the reduced total thermal conductivities.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

The incorporation of the geometric phase in single-state adiabatic dynamics near a conical intersection (CI) seam has so far been restricted to molecular systems with high symmetry or simple model Hamiltonians. This is due to the fact that the ab initio determined derivative coupling (DC) in a multi-dimensional space is not curl-free, thus making its line integral path dependent. In a recent work [C. L. Malbon et al. , J. Chem. Phys. 145, 234111 (2016)], we proposed a new and general approach based on an ab initio determined diabatic representation consisting of only two electronic states, in which the DC is completely removable, so that its line integral is path independent in the simply connected domains that exclude the CI seam. Then with the CIs included, the line integral of the single-valued DC can be used to construct the complex geometry-dependent phase needed to exactly eliminate the double-valued character of the real-valued adiabatic electronic wavefunction. This geometry-dependent phase gives rise to a vector potential which, when included in the adiabatic representation, rigorously accounts for the geometric phase in a system with an arbitrary locus of the CI seam and an arbitrary number of internal coordinates. Here, we demonstrate this approach in a three-dimensional treatment of the tunneling facilitated dissociation of the S 1 state of phenol, which is affected by a C s symmetry allowed but otherwise accidental seam of CI. Here, since the space is three-dimensional rather than two-dimensional, the seam is a curve rather than a point. The nodal structure of the ground state vibronic wavefunction is shown to map out the seam of CI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗
DOE OSTI2023

Water Network Tool for Resilience (WNTR)

The Water Network Tool for Resilience (WNTR) is an open source Python package designed to simulate and analyze resilience of water distribution networks. The United States Environmental Protection Agency, in partnership with Sandia National Laboratories, developed WNTR to integrate critical aspects of resilience modeling for water distribution networks into a single software framework. The software includes capability to: • Generate water network models • Modify network structure and operations • Assign fragility and survival curves to network components • Model disruptive events such as power outages, earthquakes, fires, pipe breaks, and contamination incidents • Model response and repair strategies • Simulate hydraulics and water quality • Evaluate resilience using a wide range of metrics • Integrate dependency with other critical infrastructure and supply chains • Analyze results and generate graphics SAND2019-450 M

Villa, Daniel↗
DOE OSTI2016

Discovery of rotational modulations in the planetary-mass companion 2M1207b: Intermediate rotation period and heterogeneous clouds in a low gravity atmosphere

Rotational modulations of brown dwarfs have recently provided powerful constraints on the properties of ultra-cool atmospheres, including longitudinal and vertical cloud structures and cloud evolution. Furthermore, periodic light curves directly probe the rotational periods of ultra-cool objects. We present here, for the first time, time-resolved high-precision photometric measurements of a planetary-mass companion, 2M1207b. We observed the binary system with Hubble Space Telescope/Wide Field Camera 3 in two bands and with two spacecraft roll angles. Using point-spread function-based photometry, we reach a nearly photon-noise limited accuracy for both the primary and the secondary. While the primary is consistent with a flat light curve, the secondary shows modulations that are clearly detected in the combined light curve as well as in different subsets of the data. The amplitudes are 1.36% in the F125W and 0.78% in the F160W filters, respectively. By fitting sine waves to the light curves, we find a consistent period of 10.7{sub −0.6}{sup +1.2} hr and similar phases in both bands. The J- and H-band amplitude ratio of 2M1207b is very similar to a field brown dwarf that has identical spectral type but different J–H color. Importantly, our study also measures, for the first time, the rotation period for a directly imaged extra-solar planetary-mass companion.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Computer program: Jet 3 to calculate the large elastic plastic dynamically induced deformations of free and restrained, partial and/or complete structural rings

A user-oriented FORTRAN 4 computer program, called JET 3, is presented. The JET 3 program, which employs the spatial finite-element and timewise finite-difference method, can be used to predict the large two-dimensional elastic-plastic transient Kirchhoff-type deformations of a complete or partial structural ring, with various support conditions and restraints, subjected to a variety of initial velocity distributions and externally-applied transient forcing functions. The geometric shapes of the structural ring can be circular or arbitrarily curved and with variable thickness. Strain-hardening and strain-rate effects of the material are taken into account.

Wu, R. W.↗
NASA NTRS1979

Part-body and multibody effects on absorption of radio-frequency electromagnetic energy by animals and by models of man

Fine structure in the whole-body resonant curve for radio-frequency energy deposition in man can be attributed to part-body resonances. As for head resonance, which occurs near 350 MHz in man, the absorptive cross section is nearly three times the physical cross section of the head. The arm has a prominent resonance at 150 MHz. Numerical solutions, antenna theory, and experimental results on animals have shown that whole-body energy deposition may be increased by 50 percent or more because of multiple bodies that are strategically located in the field. Empirical equations for SARs are also presented along with test data for several species of laboratory animals. Barbiturate anesthesia is sufficiently disruptive of thermoregulation that delta Ts of colonic temperature yield energy dose values in several mammals that compare quite favorably with those based on whole-body calorimetry.

Gandhi, O. P.↗
NASA NTRS1987

NASA plans for observations of SN1987A

The scientific aims and technological implementation of NASA observations of SN 1987A are outlined in a status report. Key questions to be answered involve nucleosynthesis and the light curves of type II SN; the multilayer structure of the progenitor and the SNR; circumstellar gas, shock-wave, and dust formation; and the evolution of the core remnant. Consideration is given to continued SMM, IUE, Voyager UVS, and DSN observations; future space missions such as GRO, AXAF, and Rosat; balloon-borne gamma-ray, rocket-borne X-ray, and airborne IR observations; and the Science Communications Network and Data Archive.

Riegler, Guenter R.↗
NASA NTRS1988

Planetary Spectroscopy

The goal of this task is to acquire physical data on the atmospheres of the outer planets and Titan by means of ground-based spectroscopy, spectrophotometry, and spectral imaging at visible to near-infrared wavelengths (approximately 0.3 to 2.5 micrometer). These data constrain physical parameters which characterize properties and distribution of aerosols in the atmospheres of these bodies. Reduced spectral imaging of Neptune was accomplished. The data were analyzed in several ways. Direct inspection of images reveals the distribution of discrete clouds in the atmosphere, which indicate that the global distribution of clouds has changed since earlier imaging. Disk-integrated photometry obtained from the images demonstrates that the diurnal variability at methane-band wavelengths is caused by the presence of discrete clouds; short-term variability is also seen in the rotational light curve, providing evidence for modification of cloud structure on the planet. The center-to-limb brightness profiles of the equatorial region of Neptune were analyzed, which provided constraints on the location, albedos, and optical depths of aerosol scattering layers in the troposphere and lower stratosphere.

Bergstralh, Jay T.↗
NASA NTRS1990

Vibration dampers for cryogenic turbomachinery

This paper describes the development of effective and reliable minimum-weight and minimum-envelope vibration dampers for cryogenic turbines. To meet this objective, a high speed test rig was designed and fabricated, which is currently used to test a curved beam type damper. The operation, capacity, structural characteristics, measurement system, and safety features of the cryogenic damper test rig are discussed.

Palazzolo, Alan B.↗
NASA NTRS1992

Disk instability and outburst properties of the intermediate polar GK Persei

The present study reproduces the observed recurrence time scales and duration of the 1981-1989 dwarf nova-type outbursts of the intermediate polar GK Per with a model based on the time-dependent disk instability model. The model gives approximately symmetric (type B, inside-out) outbursts, as observed. This agreement suggests that the outbursts cannot result from a mass transfer instability. A modest variation of the mass transfer rate from the companion is sufficient to account for the variable outburst recurrence time scale. Contamination from the companion and the hot spot dominate the light from the disk except during a bright outburst. An intermediate temperature stagnation wave followed by a full heating wave is consistent with the observed rapid rise and double-peaked structure in the UV and optical light curves. It is argued that the hard X-ray efficiency is dime-dependent, and it is found to be much smaller in outburst than in quiescence.

Kim, Soon-Wook↗
NASA NTRS1992

Collision integrals for the interaction of the ions of nitrogen and oxygen in a plasma at high temperatures and pressures

The corrections to the transport cross-sections and collision integrals for Coulomb interactions arising from the application of realistic interaction energies of the ions of nitrogen and oxygen are investigated. Accurate potential-energy curves from an ab initio electronic-structure calculation and a semiclassical description of the scattering are used to determine the difference between the cross-sections for the real interaction forces and a Coulomb force for large values of the Debye shielding parameter. Graphs of the correction to the diffusion and viscosity-collision integrals are presented for temperatures from about 10,000 K to 150,000 K. This correction can be combined with tabulations of the collision integrals for shielded Coulomb potentials to determine the contribution of N(+)-N(+), N(+)-O(+), and O(+)-O(+) interactions to the transport properties of high-temperature air. Analytical forms are fitted to the calculated results to assist this application.

Stallcop, James R.↗
NASA NTRS1946

Compressive Strength of 24S-T Aluminum-alloy Flat Panels with Longitudinal Formed Hat-section Stiffeners

Results are presented for a part of a test program on 24S-T aluminum alloy flat compression panels with longitudinal formed hat-section stiffeners. This part of the program is concerned with panels in which the thickness of the stiffener materials is 0.625 times the skin thickness. The results, presented in tabular and graphical form, show the effect of the relative dimensions of the panel on the buckling stress and the average stress at maximum load. Comparative envelope curves are presented for hat-stiffened and Z-stiffened panels having the same ratio of stiffener thickness to sheet thickness. These curves provide some indication of the relative structural efficiencies of the two types of panel.

Schuette, Evan H↗
NASA NTRS1951

Calculation of the lateral control of swept and unswept flexible wings of arbitrary stiffness

A method similar to that of NACA rep. 1000 is presented for calculating the effectiveness and the reversal speed of lateral-control devices on swept and unswept wings of arbitrary stiffness. Provision is made for using either stiffness curves and root-rotation constants or structural influence coefficients in the analysis. Computing forms and an illustrative example are included to facilitate calculations by means of the method. The effectiveness of conventional aileron configurations and the margin against aileron reversal are shown to be relatively low for swept wings at all speeds and for all wing plan forms at supersonic speeds.

Diederich, Franklin W↗
NASA NTRS1994

Mechanical and thermal buckling analysis of rectangular sandwich panels under different edge conditions

The combined load (mechanical or thermal load) buckling equations were established for orthotropic rectangular sandwich panels under four different edge conditions by using the Rayleigh-Ritz method of minimizing the total potential energy of a structural system. Two-dimensional buckling interaction curves and three-dimensional buckling interaction surfaces were constructed for high-temperature honeycomb-core sandwich panels supported under four different edge conditions. The interaction surfaces provide overall comparison of the panel buckling strengths and the domains of symmetrical and antisymmetrical buckling associated with the different edge conditions. In addition, thermal buckling curves of these sandwich panels are presented. The thermal buckling conditions for the cases with and without thermal moments were found to be identical for the small deformation theory.

Ko, William L.↗
NASA NTRS2004

Crystallization of a Li2O2SiO2 Glass under High Hydrostatic Pressures

The crystallization behavior of a Li2O.2SiO2 (LS2) glass subjected to a uniform hydrostatic pressure of 4.5 or 6 GPa was investigated between 550 and 800 C using XRD, IR, Raman, TEM, NMR, and DTA. The density of the glass subjected to 6 GPa was between 2.52 plus or minus 0.01 and 2.57 plus or minus 0.01 grams per cubic centimeters, depending upon the processing temperatures, and was higher than that of the stoichiometric LS2 crystals, 2.46 plus or minus 0.01 grams per cubic centimeter. Thus, crystallization in 6 GPa glass occurred in a condition of negative volume dilatation, deltaV = V(sub glass) - V(sub crystal), while that for the 4.5 GPa glass occurred in the condition deltaV greater than 0. For deltaV greater than 0, which also includes the control glass at ambient (one atmosphere) pressure, the glasses always crystallize Li2Si2O5 (orthorhombic, Ccc2) crystals, but for deltaV less than 0 (6 GPa), the glasses crystallize Li2SiO3 crystals with a slightly deformed structure. The crystal growth rate vs. temperature curve moved to higher temperature with increasing pressure, and was independent of the sign of deltaV. These results for the effect of hydrostatic pressure on the crystallization of LS2 glass were discussed from thermodynamic considerations.

Fuss, T.↗
NASA NTRS2004

The In-Flight Calibration Program for the XRS on Astro-E2

The X-Ray Spectrometer (XRS) will be launched in February 2005 as part of the Astro-E2 mission. It will provide unprecedented throughput and resolving powers particularly at high energies. In this presentation we will describe the in-flight calibration program. The energy scale of the XRS is a complex, non-linear function of the noise and power conditions on the array. It will be calibrated empirically using the bright point sources, Capella and GX301-2. Ground calibration of the line spread function show it to be almost perfectly Gaussian. The in-flight calibration is designed to verify this using the energy scale targets. The effective area curve of the XRS contains discreet edge structure from the mirrors, the optical blocking filters, and the microcalorimeter HgTe absorbers. The effective area Calibration program will simultaneously measure these absorption edges and the global effective area properties using the relatively featureless sources 3C273 and Mrk421. Additional monitoring of any ice build-up on the filters will be conducted using observations of the supernova remnants N132D and E0102.

Cottam, J.↗