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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ground and excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters: Insight into the electronic structure of the [Fe(H2O)6]2+ – [Fe(H2O)6]3+ complex

We report the ground and low lying electronically excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters using multi-configuration electronic structure theory. In particular, we have constructed the Potential Energy Curves (PECs) with respect to the iron-oxygen distance when removing all water ligands at the same time from the cluster minima and established their correlation to the long range dissociation channels. Due to the fact that both the second and third ionization potentials of iron are larger than the one for water, the ground state products asymptotically correlate with dissociation channels that are repulsive in nature at large separations as they contain at least one H2O+ fragment and a positive metal center. The most stable equilibrium structures emanate – via intersections and/or avoided crossings – from the channels consisting of the lowest electronic states of Fe2+(5D; 3d6) or Fe3+(6S; 3d5) and six neutral water molecules. Upon hydration, the ground state of Fe2+(H2O)6 is a triply (5Tg) degenerate one with the doubly (5Eg) degenerate state lying slightly higher in energy. Similarly, Fe3+(H2O)6 has a ground state of 6Ag symmetry under Th symmetry. We furthermore examine a multitude of electronically excited states of many possible spin multiplicities, and report the optimized geometries for several selected states. The PECs for those cases are characterized by a high density of states. Focusing on the ground and the first few excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters, we studied their mutual interaction in the gas phase. We obtained the optimal geometries of the Fe2+(H2O)6 – Fe3+(H2O)6 gas phase complex for different Fe–Fe distances. For distances shorter than 6.0 Å, the water molecules in the respective first solvation shells located between the two metal centers were found to interact via weak hydrogen bonds. We examined a total of ten electronic states for this complex, including those corresponding to the electron transfer (ET) from the ferrous to the ferric ion. The ET process is discussed and a possible path via a quasi-symmetric transition state is suggested. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Miliordos, Evangelos↗
DOE OSTI2015

Effect of strain along C-axis NbS{sub 2}

We have studied electronic properties of double layered hexagonal structure of the Niobium Di-Sulphide (2H-NbS{sub 2}) superconductor for various strains introduced along the c-axis using ab-initio calculations. The DFT calculations based on Full Potential Linearized Augmented Plane Wave (FPLAPW) method are performed using the ELK code. The total energy curve (E vs a), Density of States (DOS) and the Band structure calculations obtained in this work are matching with the earlier reports. The Pressure-Volume (P-V) diagram for 2H-NbS{sub 2} was obtained using the Equation of State(EOS) calculations, which provides the relationship between the pressure and strain applied along the c-axis. The band structures for various strains ranging from 0 percent to 10 percent along c-axis in steps of 2 percent are obtained. We note that there are increasing number of bands crossing over the Fermi energy level with increase in strain. Thus, we conclude that with increasing strain along c-axis, number of conduction bands crossing the E{sub F} increases, which gives rise to more conduction states and hence higher conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

High Field Magnetization Investigation and Mean Field Theory in Amorphous Co{sub 75}Er{sub 17}B{sub 8} Ribbons

Amorphous Co{sub 75}Er{sub 17}B{sub 8} ribbons were prepared by the melt spinning technique, and their magnetic properties were studied. Mean field theory was used to describe the temperature dependence of magnetization. High-field magnetization studies performed in magnetic fields up to 15 T have revealed a magnetic behavior typical of a non-collinear magnetic structure of Er and Co sublattices. The simulated magnetization curves show the existence of two critical fields at H{sub cri1} = 9.5 T and H{sub cri2} = 94.2 T, corresponding to collinear ferrimagnet, and collinear field-forced ferromagnetic behaviors. The high value of H{sub cri2} highlights the strong antiferromagnetic interaction between Er and Co sublattices. From the non-collinear regime, the inter-subnetwork molecular field coefficients of the ferrimagnetic alloy were accurately evaluated. In addition, it is shown that the region of canted moments can be satisfactorily described by a phase diagram in the H-T plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Complex Fluid‐Driven Fractures Caused by Crack‐Parallel Stress

Abstract Managing fluid‐driven fracture networks is crucial for subsurface resource utilization, yet the current understanding of the key controlling factors remains insufficient. While geologic discontinuities have been shown to significantly influence fracture network complexity, this study identifies another major contributor. We conducted a new set of experiments using a transparent true triaxial cell, which enabled video recording of the temporal evolution of fluid‐driven fracture paths. Using pseudo‐2D samples without macroscale structural discontinuities, we observed multiple occurrences of hydraulic fracture curving and branching under anisotropic boundary stresses. We proposed a theoretical model demonstrating that the stress parallel to the crack line in the solid matrix near the crack tip (i.e., the T ‐stress) accounts for the observed fracture curving behavior. This finding suggests that T ‐stress is an additional mechanism contributing to the complexity of fluid‐driven fracture networks in the subsurface, besides the geologic discontinuities.

58 GEOSCIENCES↗
DOE OSTI2020

dCache – Efficient Message Encoding For Inter-Service Communication in dCache: Evaluation of Existing Serialization Protocols as a Replacement for Java Object Serialization

As a well established, large-scale distributed storage system, dCache is used to manage and serve huge amounts of data collected by high energy physics, astrophysics and photon science experiments. Based on a microservices-like architecture, dCache is built as a modular distributed system, where each component provides a different core functionality. These services communicate by passing serialized messages to each other, a core behavior whose performance properties can consequently affect the entire system.This paper compares and evaluates different data serialization protocols in computer science with the objective of replacing and improving upon Java Object Serialization (JOS), which has increasingly presented itself as no longer being sufficiently performant for encoding messages. The criteria for choosing a new framework are collected, analyzed and formalized. The primary motivation for replacing Java serialization for encoding dCache messages is increasing the general speed of message-passing and thereby reducing the round-trip time for user requests. Emphasis is also placed on schema evolution capabilities and framework usability. Approaches for generalizing (de)serialization speed and size measurements based on data structure complexity are introduced, criteria for measuring documentation, learning curve, maintainability and introduction effort are defined. Finally, several selected serialization protocols are evaluated and compared accordingly, concluding with a recommendation for a suitable JOS replacement.

Morschel, Lea↗
DOE OSTI2015

Molecular dynamical simulations of melting behaviors of metal clusters

The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55- and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in general by a criterion proposed earlier by F. Baletto et al. [J. Chem. Phys. 116 3856 (2002)] for the statically stable structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The multi-optics high-resolution absorption x-ray spectrometer (HiRAXS) for studies of materials under extreme conditions

We report the development of a high-resolution spectrometer for extended x-ray absorption fine structure (EXAFS) studies of materials under extreme conditions. A curved crystal and detector in the spectrometer are replaceable such that a single body is employed to perform EXAFS measurements at different x-ray energy intervals of interest. Two configurations have been implemented using toroidal crystals with Ge 311 reflection set to provide EXAFS at the Cu K-edge (energy range 8.9–9.8 keV) and Ge 400 reflection set to provide EXAFS at the Ta L3-edge (9.8–10.7 keV). Key performance characteristics of the spectrometer were found to be consistent with design parameters. The data generated at the National Ignition Facility have shown an ≃3 eV spectral resolution for the Cu K-edge configuration and ≃6 eV for the Ta L3-edge configuration.

Stoupin, S. (ORCID:0000000226225270)↗
DOE OSTI2015

RADIO FLARES FROM GAMMA-RAY BURSTS

We present predictions of centimeter and millimeter radio emission from reverse shocks (RSs) in the early afterglows of gamma-ray bursts (GRBs) with the goal of determining their detectability with current and future radio facilities. Using a range of GRB properties, such as peak optical brightness and time, isotropic equivalent gamma-ray energy, and redshift, we simulate radio light curves in a framework generalized for any circumburst medium structure and including a parameterization of the shell thickness regime that is more realistic than the simple assumption of thick- or thin-shell approximations. Building on earlier work by Mundell et al. and Melandri et al. in which the typical frequency of the RS was suggested to lie at radio rather than optical wavelengths at early times, we show that the brightest and most distinct RS radio signatures are detectable up to 0.1–1 day after the burst, emphasizing the need for rapid radio follow-up. Detection is easier for bursts with later optical peaks, high isotropic energies, lower circumburst medium densities, and at observing frequencies that are less prone to synchrotron self-absorption effects—typically above a few GHz. Given recent detections of polarized prompt gamma-ray and optical RS emission, we suggest that detection of polarized radio/millimeter emission will unambiguously confirm the presence of low-frequency RSs at early time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Confocal Raman Microscopy for Measuring In Situ Temperature-Dependent Structural Changes in Poly(Ethylene Oxide) Thin Films

Crystallization from the melt is a critical process governing the properties of semi-crystalline polymeric materials. While structural analyses of melting and crystallization transitions in bulk polymers have been widely reported, in contrast, those in thin polymer films on solid supports have been underexplored. Herein, in situ Raman microscopy and self-modeling curve resolution (SMCR) analysis are applied to investigate the temperature-dependent structural changes in poly(ethylene oxide) (PEO) films during melting and crystallization phase transitions. By resolving complex overlapping sets of spectra, SMCR analysis reveals that the thermal transitions of 50 µm thick PEO films comprise two structural phases: an ordered crystalline phase and a disordered amorphous phase. The ordered structure of the crystalline PEO film entirely disappears as the polymer is heated; conversely, the disordered structure of the amorphous PEO film reverts to the ordered structure as the polymer is cooled. Broadening of the Raman bands was observed in PEO films above the melting temperature (67 °C), while sharpening of bands was observed below the crystallization temperature (45 °C). The temperatures at which these spectral changes occurred were in good agreement with differential scanning calorimetry (DSC) measurements, especially during the melting transition. The results illustrate that in situ Raman microscopy coupled with SMCR analysis is a powerful approach for unraveling complex structural changes in thin polymer films during melting and crystallization processes. Furthermore, we show that confocal Raman microscopy opens opportunities to apply the methodology to interrogate the structural features of PEO or other surface-supported polymer films as thin as 2 µm, a thickness regime beyond the reach of conventional thermal analysis techniques.

Koh, Miharu [Department of Chemistry, University o↗
NASA NTRS1973

Elastic buckling analysis for composite stiffened panels and other structures subjected to biaxial inplane loads

An exact linear analysis method is presented for predicting buckling of structures with arbitrary uniform cross section. The structure is idealized as an assemblage of laminated plate-strip elements, curved and planar, and beam elements. Element edges normal to the longitudinal axes are assumed to be simply supported. Arbitrary boundary conditions may be specified on any external longitudinal edge of plate-strip elements. The structure or selected elements may be loaded in any desired combination of inplane transverse compression or tension side load and axial compression load. The analysis simultaneously considers all possible modes of instability and is applicable for the buckling of laminated composite structures. Numerical results correlate well with the results of previous analysis methods.

Viswanathan, A. V.↗
NASA NTRS1985

A search for diffuse interstellar bands in the ultraviolet

The International Ultraviolet Explorer (IUE) Satellite was used to collect interstellar extinction curves for 58 moderately reddened lines of sight. Spectral types of the background stars ranged from O7 to A0. All luminosity classes are represented, but early B main-sequence stars predominate. E(B-V) reddening values ranged from 0.14 to 1.13 mag, with an average of 0.63 mag. These extinction curves, less some 10 curves judged of lower quality, were co-added in order to reduce the random and fixed-pattern noise of the instrument. The resulting averaged curve was examined for evidence of small-scale structure, with negative results. The 2-sigma limits were found to be 0.09 mag for wavelengths between 1150 A and 2000 A, and 0.16 mag for wavelengths between 2000 A and 2300 A. Because of mismatch errors in weak stellar lines, it is unlikely that much improvement in these results is possible. The implications of these negative results are discussed with particular reference to the MgO theory of interstellar grains and diffuse bands.

Seab, C. G.↗
NASA NTRS1986

Linearized traveling wave amplifier with hard limiter characteristics

A dynamic velocity taper is provided for a traveling wave tube with increased linearity to avoid intermodulation of signals being amplified. In a traveling wave tube, the slow wave structure is a helix including a sever. A dynamic velocity taper is provided by gradually reducing the spacing between the repeating elements of the slow wave structure which are the windings of the helix. The reduction which takes place coincides with the ouput point of helix. The spacing between the repeating elements of the slow wave structure is ideally at an exponential rate because the curve increases the point of maximum efficiency and power, at an exponential rate. A coupled cavity traveling wave tube having cavities is shown. The space between apertured discs is gradually reduced from 0.1% to 5% at an exponential rate. Output power (or efficiency) versus input power for a commercial tube is shown.

Kosmahl, H. G.↗
NASA NTRS1988

Speckle interferometry of asteroids. IV - Reconstructed images of 4 Vesta

The images of 4 Vesta obtained by means of speckle interferometric observations on November 16 and 17, 1983, support a 5-hr 20.5-min rotational period. The 4 Vesta visible light curve was approximately matched by the placing of circular 'spots' with 135-km diameter over the three dark and three bright features, followed by the assigning of albedos of 0 to the dark spots and 2 to the bright. The light curve is found to be primarily defined by albedo structure, rather than shape; this results in one maximum and one minimum/rotation, rather than the two of each that would be associated with 4 Vesta's triaxial ellipsoid morphology.

Drummond, J.↗
NASA NTRS1989

Flexural fatigue life prediction of closed hat-section using materially nonlinear axial fatigue characteristics

Straight or curved hat-section members are often used as structural stiffeners in aircraft. For instance, they are employed as stiffeners for the dorsal skin as well as in the aerial refueling adjacent area structure in F-106 aircraft. The flanges of the hat-section are connected to the aircraft skin. Thus, the portion of the skin closing the hat-section interacts with the section itself when resisting the stresses due to service loads. The flexural fatigue life of such a closed section is estimated using materially nonlinear axial fatigue characteristics. It should be recognized that when a structural shape is subjected to bending, the fatigue life at the neutral axis is infinity since the normal stresses are zero at that location. Conversely, the fatigue life at the extreme fibers where the normal bending stresses are maximum can be expected to be finite. Thus, different fatigue life estimates can be visualized at various distances from the neural axis. The problem becomes compounded further when significant portions away from the neutral axis are stressed into plastic range. A theoretical analysis of the closed hat-section subjected to flexural cyclic loading is first conducted. The axial fatigue characteristics together with the related axial fatigue life formula and its inverted form given by Manson and Muralidharan are adopted for an aluminum alloy used in aircraft construction. A closed-form expression for predicting the flexural fatigue life is then derived for the closed hat-section including materially nonlinear action. A computer program is written to conduct a study of the variables such as the thicknesses of the hat-section and the skin, and the type of alloy used. The study has provided a fundamental understanding of the flexural fatigue life characteristics of a practical structural component used in aircraft when materially nonlinear action is present.

Razzaq, Zia↗
NASA NTRS1995

Hybrid system GMSK digital receiver implementation in real time

This paper is concerned with the design, simulation, and implementation of a hybrid system using the GMSK type of signal format for phase modulation and demodulation. The performance of the designed transceiver structure is evaluated using the bit error rate (BER) curves. The simulated system was also successfully implemented in real time.

Koshal, Sanjiv↗
NASA NTRS2004

Aeroshell Design Techniques for Aerocapture Entry Vehicles

A major goal of NASA s In-Space Propulsion Program is to shorten trip times for scientific planetary missions. To meet this challenge arrival speeds will increase, requiring significant braking for orbit insertion, and thus increased deceleration propellant mass that may exceed launch lift capabilities. A technology called aerocapture has been developed to expand the mission potential of exploratory probes destined for planets with suitable atmospheres. Aerocapture inserts a probe into planetary orbit via a single pass through the atmosphere using the probe s aeroshell drag to reduce velocity. The benefit of an aerocapture maneuver is a large reduction in propellant mass that may result in smaller, less costly missions and reduced mission cruise times. The methodology used to design rigid aerocapture aeroshells will be presented with an emphasis on a new systems tool under development. Current methods for fast, efficient evaluations of structural systems for exploratory vehicles to planets and moons within our solar system have been under development within NASA having limited success. Many systems tools that have been attempted applied structural mass estimation techniques based on historical data and curve fitting techniques that are difficult and cumbersome to apply to new vehicle concepts and missions. The resulting vehicle aeroshell mass may be incorrectly estimated or have high margins included to account for uncertainty. This new tool will reduce the guesswork previously found in conceptual aeroshell mass estimations.

Dyke, R. Eric↗
NASA NTRS2005

Experimental Near Infrared Spectroscopy of Polycyclic Aromatic Hydrocarbons Between 0.7 to 2.5 microns

The near infrared (NIR) spectra and absolute band strengths of 27 polycyclic aromatic hydrocarbon (PAH) cations and anions ranging in size from C14H10 to C50H22, are reported. The spectra from 0.7 to 2.5 microns (14,000 to 4000/cm) are presented for the fifteen PAHs ranging in size from C40H18 to C50H22 whereas the spectra of the remaining twelve span the narrower range from 0.7 to 1.1 microns (14,000 to 9000/cm). The spectra of all the ionized PAHs we have studied to date have strong, broad absorption bands in the NIR arising from electronic transitions. This work shows that ionized PAHs have significant absorption bands at longer wavelengths than predicted by the current astronomical models which consider PAHs in their treatment of the radiation balance of the interstellar medium. Two implications are 1)-ionized interstellar PAHs should add weak, broad band structure to the NIR portion of the interstellar extinction curve and 2)- UV poor radiation fields can pump the PAH emission bands provided ionized PAHs are present.

Mattioda, A. L.↗
NASA NTRS2019

Viscoelastic Characterization of Polymers for Deployable Composite Booms

Deployable space structures have been built from thin-walled fiber-reinforced polymer composite materials due to their high specific strength, high specific stiffness, and bistability. However, the inherent viscoelastic behavior of the resin matrix can cause dimensional instability when parts are stored under strain. The extended time of stowage between assembly and deployment in space can result in performance degradation and in the worst case, mission failure. In this study, the viscoelastic properties of candidate commercial polymers for deployable boom structures of solar sails were evaluated. Stress relaxation master curves of the candidate polymers were used to predict the relaxation that would occur in 1 year at room temperature under relatively low strains of ~0.1%. A bismaleimide (BMI) showed less stress relaxation (about 20%) than the baseline Novolac epoxy (about 50%). Carbon fiber composites fabricated with the BMI resin showed a 44% improvement in relaxation compared to the baseline epoxy composite. Other difunctional and tetrafunctional epoxies, thermoplastic, and thermosetting polyimides were also evaluated.

Kang, Jin Ho↗