Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Curved Structures”

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.

At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implications

A comprehensive study of the PAH hypothesis is presented, including the interstellar, IR spectral features which have been attributed to emission from highly vibrationally excited PAHs. Spectroscopic and IR emission features are discussed in detail. A method for calculating the IR fluorescence spectrum from a vibrationally excited molecule is described. Analysis of interstellar spectrum suggests that the PAHs which dominate the IR spectra contain between 20 and 40 C atoms. The results are compared with results from a thermal approximation. It is found that, for high levels of vibrational excitation and emission from low-frequency modes, the two methods produce similar results. Also, consideration is given to the relationship between PAH molecules and amorphous C particles, the most likely interstellar PAH molecular structures, the spectroscopic structure produced by PAHs and PAH-related materials in the UV portion of the interstellar extinction curve, and the influence of PAH charge on the UV, visible, and IR regions.

Allamandola, L. J.↗
NASA NTRS1991

Test of superplastically formed corrugated aluminum compression specimens with beaded webs

Corrugated wall sections provide a highly efficient structure for carrying compressive loads in aircraft and spacecraft fuselages. The superplastic forming (SPF) process offers a means to produce complex shells and panels with corrugated wall shapes. A study was made to investigate the feasibility of superplastically forming 7475-T6 aluminum sheet into a corrugated wall configuration and to demonstrate the structural integrity of the construction by testing. The corrugated configuration selected has beaded web segments separating curved-cap segments. Eight test specimens were fabricated. Two specimens were simply a single sheet of aluminum superplastically formed to a beaded-web, curved-cap corrugation configuration. Six specimens were single-sheet corrugations modified by adhesive bonding additional sheet material to selectively reinforce the curved-cap portion of the corrugation. The specimens were tested to failure by crippling in end compression at room temperature.

Davis, Randall C.↗
NASA NTRS2011

New Technology/Old Technology: Comparing Lunar Grain Size Distribution Data and Methods

Laser diffraction technology generates reproducible grain size distributions and reveals new structures not apparent in old sieve data. The comparison of specific sieve fractions with the Microtrac distribution curve generated for those specific fractions shows a reasonable match for the mean of each fraction between the two techniques, giving us confidence that the large existing body of sieve data can be cross-correlated with new data based on laser diffraction. It is well-suited for lunar soils, which have as much as 25% of the material in the less than 20 micrometer fraction. The fines in this range are of particular interest because they may contain a record of important space weathering processes.

Fruland, R. M.↗
DOE OSTI2018

Rn gravity as a viable alternative to dark matter: Application to stellar dynamics

The role of f(R) gravity, as well as the other modifications of standard Einstein’s gravity, is to explain the accelerated expansion, structure formation of the Universe, and some other phenomena at extragalactic scales (such as e.g. flat rotation curves of spiral galaxies) without adding unknown forms of dark energy or dark matter. In f(R) model, the Ricci scalar in the Einstein–Hilbert action is replaced by a general function of it. Its power-law form Rn is analyzed here using observed orbits of S-stars around the Galactic Center and also their computer simulations. We review the various consequences of the Rn gravity parameters (rc, the characteristic radius, i.e. the scalelength depending on the gravitating system properties; and β, the universal constant) on stellar dynamics and investigate their constraints from the observed S-star orbits. The presented results show that these observations could put reliable constraints on the parameters of Rn gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

NEGF-DFT characterization of diarylethene photoswitches: Impact of substituents

In this presentation we report a theoretical study on the performance of diarylethene photoswitches. We start with a comparison between the electronic structures of different substituted diarylethene cores. Using a NEGF-DFT formalism we compute self-consistently transmission and IV curves with a focus on the impact of the substituents usually introduced for various synthetic and functional reasons. We find that the conductance properties of the diarylethene photoswitches are rather insensitive to these substitutions in the core. In the interpretation of our results, we make a connection between transmission spectra and molecular electronic properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Spin transition characteristics of molecular solvates of Cu{sup II} complexes with nitroxides: sensitivity to the packing type

A method for the synthesis of solvates of dinuclear heterospin complexes of bis(hexafluoroacetylacetonato)copper(II) with 2-(4-methylpyridin-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl (L{sup Me}) and 2-(4-ethylpyridin-3-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl (L{sup Et}) of the composition [Cu(hfac){sub 2}L{sup R}]{sub 2} · Solv (Solv = benzene, bromobenzene, toluene, o-xylene, p-xylene) was developed. It was found that a decrease in temperature induces structural transformations of the solid phases of the complexes followed by significant changes in the distances between the paramagnetic centers in the intramolecular exchange clusters {Cu"2"+-O"·-} from 2.321 to 1.974 Å. As a result, the temperature dependences of the effective magnetic moment μ{sub eff}(T) exhibit magnetic features similar to spin transitions. An analysis of the shape of the μ{sub eff}(T) curves suggested that the magnetic properties of the compounds under study depend primarily on the molecular packing. A comparison of the magneto-structural correlations typical of the [Cu(hfac){sub 2}L{sup R}]{sub 2} · Solv complexes studied in this work with the data obtained earlier for analogous solvates of heterospin polymer chain complexes showed that the spin transition characteristics of the [Cu(hfac){sub 2}L{sup R}]{sub 2} · Solv systems are much less sensitive to the change of the solvent than the corresponding characteristics of the heterospin polymers containing solvate molecules in the interchain space. The magnetic characteristics of the heterospin dimer molecules depend primarily on which cavity between the dimers is filled with solvate molecules. For solvates with monoclinic symmetry, changes in the solvent molecules occupying same-type cavities have almost no effect on the spin transition characteristics in the heterospin exchange cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Modeling of a Variable Focal Length Flat Lens Using Left Handed Metamaterials

Left Handed Metamaterials (LHM) were originally purposed by Victor Veselago in1968. These substances would allow a flat structure to focus electromagnetic (EM) waves because they have a negative index of refraction. A similar structure made from conventional materials, those with a positive index of refraction, would disperse the waves. But until recently, these structures have been purely theoretical because substances with both a negative permittivity and negative permeability, material properties necessary for a negative index of refraction, do not naturally exist, Recent developments have produced a structure composed of an array of thin wires and split ring resonators that shows a negative index of refraction. area smaller than a square wavelength. How small the area is can be determined by how perfectly the lens is polished and how pure the substance is that composes the lens. These lenses must also be curved for focusing to occur. The focal length is determined by the curvature of the lens and the material. On the other hand, a flat structure made from LHM would focus light because of the effect of a negative index of refraction in Snell s law. The focal length could also be varied by simply adjusting the distance of the lens from the source of radiation. This could create many devices that are adjustable to different situations in fields such as biomedical imaging and communication. the software package XFDTD which solves Maxwell s equations in the frequency domain as well as the time domain. The program used Drude models of materials to simulate the effect of negative permittivity and negative permeability. Because of this, a LHM can be simulated as a solid block of material instead of an array of wires and split ring resonators. After a flat lens is formed, I am to examine the focusing effect of the lens and determine if a higher resolution flat lens can be developed. Traditional lenses made from conventional materials cannot focus an EM wave onto an My goal was to model LHMs and create a flat lens from them. This was to be done using

Reinert, Jason↗
DOE OSTI2025

Observation of a mixed close-packed structure in superionic water

The study of superionic (SI) water has been a highly active research area since its theoretical prediction. Despite significant experimental and computational efforts, its melting curve and the stability of different oxygen lattices remain debated, impacting our understanding of SI ice’s peculiar transport properties. Experimental results at lower pressures show disagreement, whereas data at higher pressures are scarce due to the extreme challenges of such experiments. In this work, we present ultrafast X-ray diffraction results of water compressed by multiple shocks to pressures up to ~ 180 GPa. At pressures exceeding 150 GPa and temperatures around 2500 K, our diffraction patterns challenge the pure FCC-SI phase model, providing experimental evidence of the mixed close-packed superionic phase predicted by advanced ab initio calculations. At lower pressures, we observe simultaneous signatures of BCC and FCC structures within a pressure-temperature range consistent with some static-compression experiments, helping to resolve contradictory results in literature. These insights offer new constraints on the stability domains of SI phases and reveal detailed structural features, such as stacking faults. Our results advance the structural understanding of high-pressure SI ice to a level approaching that of ice I polymorphs, with potential implications for water-rich interiors of giant planets.

Andriambariarijaona, Leon [Centre National de la R↗
DOE OSTI2016

Synthesis of a ferrolite: A zeolitic all-iron framework

Here, crystals of the first sodalite-type zeolite containing an all-iron framework, a ferrolite, Ba 8 (Fe 12 O 24 )Na y (OH)6 • xH 2 O, were synthesized using the hydroflux method in nearly quantitative yield. Ba 8 (Fe 12 O 24 )Na y (OH) 6 • xH 2 O crystallizes in the cubic space group Pm3¯m with α = 10.0476(1) Å. Slightly distorted FeO 4 tetrahedra are linked to form Fe 4 O 4 and Fe 6 O 6 rings, which in turn yield channels and internal cavities that are characteristic of the sodalite structure. Barium, sodium, and hydroxide ions and water molecules are found in the channels and provide charge balance. Magnetic measurements indicate that the ferrolite exhibits magnetic order up to at least 700 K, with the field-cooled and zero-field-cooled curves diverging. Analysis of the 57 Fe Mossbauer spectra revealed two spectral components that have equal spectral areas, indicating the presence of two subsets of iron centers in the structure. Dehydrated versions of the ferrolite were also prepared by heating the sample.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effects of the preparation processes on structural, electronic, and optical properties of LaHoO{sub 3}

Highlights: • The preparation of LaHoO{sub 3} by combustion and hydrothermal techniques was performed. • The crystal structure and characterization of the synthesized oxides were carried out. • The lattice distortions have effects on Raman, luminescence and optical band gap. • Electronic properties and band structure have been carried out by DFT method. • Sample prepared by hydrothermal process gives higher emission intensities. - ABSTRACT: Lanthanum holmium oxide (LaHoO{sub 3}) was synthesized using combustion and hydrothermal processes in order to compare the effects of preparation method on structural, electronic, and optical properties. For this purpose, the as-prepared samples were characterized with infrared spectroscopy, Raman scattering, X-ray diffraction, and scanning electronic microscopy. The Rietveld refinements structure of as-prepared samples show that lattice distortions and volume expansion were obtained for LaHoO{sub 3} synthesized with hydrothermal method compared to combustion process. The luminescence properties were investigated upon 488 and 750 nm laser excitations. The emission curves show the presence of characteristic Ho{sup 3+} transitions with a higher emission intensity for a sample prepared by hydrothermal method than the one obtained by combustion process. The structures properties effects on the band structure and the density of states were realized via generalized gradient approximation functional with Hubbard correction. The lattice distortions were found to have effects on Raman, luminescence and optical band gap.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structure and mechanical properties of 3dTM ion doped RF sputtered ZnO thin films on Si (100)

Mn, Fe and Mn-Fe doped ZnO thin films were deposited on Si (100) substrates by rf- magnetron sputtering using ceramic target in pure oxygen gas environment. The X-ray diffraction shows the polycrystalline wurtzite structure films. The average grain size varies from 32-50 nm, with lower grain size for Fe doped ZnO films. The room temperature loading and unloading curve are continuous without any pop-in. The Young's modulus and hardness are in the range 156-178 GPa and 14-15.5 GPa respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Variation of a Defect Structure of Lithium Tetraborate (Li{sub 2}B{sub 4}O{sub 7}) in an External Electric Field

The variation of a defect structure of a lithium tetraborate single crystal under the influence of a high-strength external electric field applied along polar direction [001] has been studied by the X-ray diffraction (XDR) method. The conductivity kinetics has been measured; it is found to agree with changes in the diffraction peak parameters. Application of the electric field with the strength of 300–500 V/mm leads to a sharp broadening of the rocking curve and the increase in the integral intensity by several times, but the curve position and shape are only slightly changed. At higher electric fields from 500 to 1500 V/mm, the process of broadening the curve slows down; however, the shape asymmetry appears and the peak shifts to smaller angles, which is due to an increase in the lattice parameter along axis c. In this case, the changes become irreversible, since the distorted structure is partially recovered with a very low rate (for several months). Two types of the dependences of the rocking curves parameters variation under an external field are interpreted as the manifestation of two mechanisms of the ionic conduction due to mobile lithium (Li{sup +}) ions at low fields and oxygen vacancies (V{sub O}{sup 2+}) at higher fields. The charge carrier migration leads to an increase in the defect concentration and structural changes in a near-surface crystal region. The obtained results have practical importance from the point of view of the controlled change in the defect structure in the crystals with ionic conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Memprot: a program to model the detergent corona around a membrane protein based on SEC–SAXS data

Systematic SAXS simulations have been analysed over a wide range of parameters in order to better understand the detergent corona around a membrane protein. The application of small-angle X-ray scattering (SAXS) to structural investigations of transmembrane proteins in detergent solution has been hampered by two main inherent hurdles. On the one hand, the formation of a detergent corona around the hydrophobic region of the protein strongly modifies the scattering curve of the protein. On the other hand, free micelles of detergent without a precisely known concentration coexist with the protein–detergent complex in solution, therefore adding an uncontrolled signal. To gain robust structural information on such systems from SAXS data, in previous work, advantage was taken of the online combination of size-exclusion chromatography (SEC) and SAXS, and the detergent corona around aquaporin-0, a membrane protein of known structure, could be modelled. A precise geometrical model of the corona, shaped as an elliptical torus, was determined. Here, in order to better understand the correlations between the corona model parameters and to discuss the uniqueness of the model, this work was revisited by analyzing systematic SAXS simulations over a wide range of parameters of the torus.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A Radio Emission Analysis of Classical Nova V351 Pup (1991)

Previously, Nova Puppis 1991 (V351 Pup) was measured to host one of the most massive ejections claimed in the literature. Multi-frequency radio detections from one epoch were published for this nova in the 1990's; and yet, the remaining data collected by the Karl G. Jansky Very Large Array (VLA) have remained unpublished. In this paper, we analyze the remaining unpublished data sets for V351 Pup at frequencies of 4.9, 8.4, 14.9, and 22.5 GHz. We fit the resulting light curve to a model of expanding thermal ejecta, under the assumption that the radio emission is dominated by free–free radiation and accounting for high levels of clumping in the ejecta. Images of V351 Pup in both the radio (from the VLA) and Hα+[N ii] (from Hubble Space Telescope) exhibit no aspherical structure, strengthening our assumption of spherical symmetry. From expansion parallax methods, we estimate the distance to V351 Pup to be 5.0 ± 1.5 kpc. Our light-curve fit yields a value of log{sub 10}(M{sub ej})=−5.2±0.7 M{sub ⊙} for the ejecta mass, implying that V351 Pup is on the low end of expectations for ejecta mass from classical novae. A comparison between our derived ejecta mass and theoretical models gives evidence for a very massive (1.25 M{sub ⊙}) white dwarf, which is consistent with spectroscopic evidence for an oxygen–neon white dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas

Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of state (EOSs) of hydrocarbons are valuable for various studies from inertial confinement fusion to planetary science. By combining path integral Monte Carlo (PIMC) results at high temperatures and density functional theory molecular dynamics results at lower temperatures, we compute the EOSs for hydrocarbons from simulations performed at 1473 separate (ρ, T)-points distributed over a range of compositions. These methods accurately treat electronic excitation effects with neither adjustable parameter nor experimental input. PIMC is also an accurate simulation method that is capable of treating many-body interaction and nuclear quantum effects at finite temperatures. These methods therefore provide a benchmark-quality EOS that surpasses that of semi-empirical and Thomas-Fermi-based methods in the warm dense matter regime. By comparing our first-principles EOS to the LEOS 5112 model for CH, we validate the specific heat assumptions in this model but suggest that the Grüneisen parameter is too large at low temperatures. Based on our first-principles EOSs, we predict the principal Hugoniot curve of polystyrene to be 2%-5% softer at maximum shock compression than that predicted by orbital-free density functional theory and SESAME 7593. By investigating the atomic structure and chemical bonding of hydrocarbons, we show a drastic decrease in the lifetime of chemical bonds in the pressure interval from 0.4 to 4 megabar. We find the assumption of linear mixing to be valid for describing the EOS and the shock Hugoniot curve of hydrocarbons in the regime of partially ionized atomic liquids. We make predictions of the shock compression of glow-discharge polymers and investigate the effects of oxygen content and C:H ratio on its Hugoniot curve. In conclusion, our full suite of first-principles simulation results may be used to benchmark future theoretical investigations pertaining to hydrocarbon EOSs and should be helpful in guiding the design of future experiments on hydrocarbons in the gigabar regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

High-level ab initio CCSD(T) and spin–orbit icMRCI+Q calculations were used to predict potential energy curves (PECs) for the lowest-lying states of ZrO, ZrS, HfO, and HfS. The prediction of the ground state is basis set dependent at the icMRCI+Q level for ZrO and ZrS due to the small singlet–triplet splitting between the lowest 1 Σ + and 3 Δ states. CCSD(T) with a spin orbit correction predicted the 1 Σ + ground state in agreement with experiment. New all-electron basis sets were developed for Hf to improve the results over those predicted by use of effective core potentials (ECPs) that subsume the 4f electrons into the definition of the core. The use of the new DK-4f basis sets rather than ECPs became more important for HfO and HfS where there is a lack of a good core–valence separation. icMRCI+Q, CCSD(T), and DFT calculations for the spectroscopic parameters of ZrO, ZrS, HfO, and HfS were benchmarked with available experimental data. Bond dissociation energies (BDEs) of these four systems were calculated at the Feller–Peterson–Dixon (FPD) level to be 762.1 (ZrO), 543.5 (ZrS), 803.8 (HfO), and 575.1 kJ/mol (HfS), in excellent agreement with experiment. The HfS BDE was remeasured using the R3PI method, providing an updated experimental measurement of D 0 (HfS) = 5.978 ± 0.002 eV = 576.8 ± 0.2 kJ/mol. This experimental value, combined with experimental measurements of the ionization energies of Hf and HfS, gives the cationic BDE of D 0 (Hf + -S) = 5.124 ± 0.002 eV = 494.4 ± 0.2 kJ/mol.

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

Profiling the Quito basin (Ecuador) using seismic ambient noise

SUMMARY Quito, the capital of Ecuador, with more than 2.5 M inhabitants, is exposed to a high seismic hazard due to its proximity to the Pacific subduction zone and active crustal faults, both capable of generating significant earthquakes. Furthermore, the city is located in an intermontane piggy-back basin prone to seismic wave amplification. To understand the basin’s seismic response and characterize its geological structure, 20 broad and medium frequency band seismic stations were deployed in Quito’s urban area between May 2016 and July 2018 that continuously recorded ambient seismic noise. We first compute horizontal-to-vertical spectral ratios to determine the resonant frequency distribution in the entire basin. Secondly, we cross-correlate seismic stations operating simultaneously to retrieve interstations surface-wave Green’s functions in the frequency range of 0.1–2 Hz. We find that Love waves travelling in the basin’s longitudinal direction (NNE–SSW) show much clearer correlograms than those from Rayleigh waves. We then compute Love wave phase-velocity dispersion curves and invert them in conjunction with the HVSR curves to obtain shear-wave velocity profiles throughout the city. The inversions highlight a clear difference in the basin’s structure between its northern and southern parts. In the centre and northern areas, the estimated basin depth and mean shear-wave velocity are about 200 m and 1800 ms−1, respectively, showing resonance frequency values between 0.6 and 0.7 Hz. On the contrary, the basement’s depth and shear-wave velocity in the southern part are about 900 m and 2500 ms−1, having a low resonance frequency value of around 0.3 Hz. This difference in structure between the centre-north and the south of the basin explains the spatial distribution of low-frequency seismic amplifications observed during the Mw 7.8 Pedernales earthquake in April 2016 in Quito.

Pacheco, D. (ORCID:0000000282355096)↗