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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Structural features and the microscopic dynamics of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system: Equilibrium melt, supercooled melt, and amorphous alloy

The structural and dynamic properties of the three-component Zr{sub 47}Cu{sub 46}Al{sub 7} system are subjected to a molecular dynamics simulation in the temperature range T = 250–3000 K at a pressure p = 1.0 bar. The temperature dependences of the Wendt–Abraham parameter and the translation order parameter are used to determine the glass transition temperature in the Zr{sub 47}Cu{sub 46}Al{sub 7} system, which is found to be T{sub c} ≈ 750 K. It is found that the bulk amorphous Zr{sub 47}Cu{sub 46}Al{sub 7} alloy contains localized regions with an ordered atomic structures. Cluster analysis of configuration simulation data reveals the existence of quasi-icosahedral clusters in amorphous metallic Zr–Cu–Al alloys. The spectral densities of time radial distribution functions of the longitudinal (C̃{sub L}(k, ω)) and transverse (C̃{sub T}(k, ω)) fluxes are calculated in a wide wavenumber range in order to study the mechanisms of formation of atomic collective excitations in the Zr{sub 47}Cu{sub 46}Al{sub 7} system. It was found that a linear combination of three Gaussian functions is sufficient to reproduce the (C̃{sub L}(k, ω)) spectra, whereas at least four Gaussian contributions are necessary to exactly describe the (C̃{sub T}(k, ω)) spectra of the supercooled melt and the amorphous metallic alloy. It is shown that the collective atomic excitations in the equilibrium melt at T = 3000 K and in the amorphous metallic alloy at T = 250 K are characterized by two dispersion acoustic-like branches related with longitudinal and transverse polarizations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2013

RXJ0440.9+4431: a Persistent Be-x-ray Binary in Outburst

The persistent Be/X-ray binary RXJ0440.9+4431 flared in 2010 and 2011 and has been followed by various X-ray facilities (Swift, RXTE, XMM-Newton, and INTEGRAL).We studied the source timing and spectral properties as a function of its X-ray luminosity to investigate the transition from normal to flaring activity and the dynamical properties of the system. We have determined the orbital period from the long-term Swift/BAT light curve, but our determinations of the spin-period are not precise enough to constrain any orbital solution. The source spectrum can always be described by a bulk-motion Comptonization model of black body seed photons attenuated by a moderate photoelectric absorption. At the highest luminosity, we measured a curvature of the spectrum, which we attribute to a significant contribution of the radiation pressure in the accretion process. This allows us to estimate that the transition from a bulk-motion-dominated flow to a radiatively dominated one happens at a luminosity of approx 2 × 10(exp 36) erg/ s. The luminosity dependency of the size of the black body emission region is found to be r(sub BB) varies as L(sub x) (exp 0.39 +/- 0.02). This suggests that either matter accreting onto the neutron star hosted in RXJ0440.9+4431 penetrates through closed magnetic field lines at the border of the compact object magnetosphere or that the structure of the Neutron star magnetic field is more complicated than a simple dipole close to the surface.

binary↗
DOE OSTI2019

High velocity impact of an Fe/Cr/Mn/Ni high entropy alloy

A series of shock loading experiments were conducted on High Entropy Alloy (HEA) samples consisting of Fe/Cr/Mn/Ni in weight percentages of 25.2/23.5/24.8/26.5. Characterizing this transition metal alloy is a first step in understanding the shock compression response of this relatively new class of alloy. A single stage light gas gun was used to conduct a series of flyer plate symmetric impact experiments to obtain fundamental dynamic properties. Photonic Doppler Velocimetry (PDV) diagnostics were employed to measure the free surface velocity on the back of each target during dynamic compression. These experiments yielded four data points that are in reasonable agreement with an estimated Hugoniot for the material.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Design of a force reflecting hand controller for space telemanipulation studies

The potential importance of space telemanipulator systems is reviewed, along with past studies of master-slave manipulation using a generalized force reflecting master arm. Problems concerning their dynamic interaction with the human operator have been revealed in the use of these systems, with marked differences between 1-g and simulated weightless conditions. A study is outlined to investigate the optimization of the man machine dynamics of master-slave manipulation, and a set of specifications is determined for the apparatus necessary to perform this investigation. This apparatus is a one degree of freedom force reflecting hand controller with closed loop servo control which enables it to simulate arbitrary dynamic properties to high bandwidth. Design of the complete system and its performance is discussed. Finally, the experimental adjustment of the hand controller dynamics for smooth manual control performance with good operator force perception is described, resulting in low inertia, viscously damped hand controller dynamics.

Paines, J. D. B.↗
NASA NTRS1992

A piecewise continuous Timoshenko beam model for the dynamic analysis of tapered beam-like structures

Distributed parameter modeling offers a viable alternative to the finite element approach for modeling large flexible space structures. The introduction of the transfer matrix method into the continuum modeling process provides a very useful tool to facilitate the distributed parameter model applied to some more complex configurations. A uniform Timoshenko beam model for the estimation of the dynamic properties of beam-like structures has given comparable results. But many aeronautical and aerospace structures are comprised of non-uniform sections or sectional properties, such as aircraft wings and satellite antennas. This paper proposes a piecewise continuous Timoshenko beam model which is used for the dynamic analysis of tapered beam-like structures. A tapered beam is divided into several segments of uniform beam elements. Instead of arbitrarily assumed shape functions used in finite element analysis, the closed-form solution of the Timoshenko beam equation is used. Application of the transfer matrix method relates all the elements as a whole. By corresponding boundary conditions and compatible conditions a characteristic equation for the global tapered beam has been developed, from which natural frequencies can be derived. A computer simulation is shown in this paper, and compared with the results obtained from the finite element analysis. While piecewise continuous Timoshenko beam model decreases the number of elements significantly; comparable results to the finite element method are obtained.

Shen, Ji Yao↗
NASA NTRS2002

Geometric, Kinematic and Radiometric Aspects of Image-Based Measurements

This paper discusses theoretical foundations of quantitative image-based measurements for extracting and reconstructing geometric, kinematic and dynamic properties of observed objects. New results are obtained by using a combination of methods in perspective geometry, differential geometry. radiometry, kinematics and dynamics. Specific topics include perspective projection transformation. perspective developable conical surface, perspective projection under surface constraint, perspective invariants, the point correspondence problem. motion fields of curves and surfaces. and motion equations of image intensity. The methods given in this paper arc useful for determining morphology and motion fields of deformable bodies such as elastic bodies. viscoelastic mediums and fluids.

Liu, Tianshu↗
NASA NTRS1978

Analysis of dynamic system response to product random processes

The response of dynamic systems to the product of two independent Gaussian random processes is developed by use of the Fokker-Planck and associated moment equations. The development is applied to the amplitude modulated process which is used to model atmospheric turbulence in aeronautical applications. The exact solution for the system response is compared with the solution obtained by the quasi-steady approximation which omits the dynamic properties of the random amplitude modulation. The quasi-steady approximation is valid as a limiting case of the exact solution for the dynamic response of linear systems to amplitude modulated processes. In the nonlimiting case the quasi-steady approximation can be invalid for dynamic systems with low damping.

Sidwell, K.↗
DOE OSTI2014

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 <x < 0.45) are studied by First Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 <x < 0.37. These findings are associated with diffusion anomalies for the parent liquid phase, thereby linking structural and dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions.

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

Ab initio ultrafast spin dynamics in solids

Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering pathways and are capable of nanosecond to millisecond simulation time are urgently needed. We present a first-principles real-time density-matrix approach based on Lindblad dynamics to simulate ultrafast spin dynamics for general solid-state systems. Through the complete first-principles descriptions of pump, probe, and scattering processes including electron-phonon, electron-impurity, and electron-electron scatterings with self-consistent electronic spin-orbit couplings, our method can directly simulate the ultrafast pump-probe measurements for coupled spin and electron dynamics over nanoseconds at any temperatures and doping levels. We first apply this method to a prototypical system GaAs and obtain excellent agreement with experiments. We found that the relative contributions of different scattering mechanisms and phonon modes differ considerably between spin and carrier relaxation processes. In sharp contrast to previous work based on model Hamiltonians, we point out that the electron-electron scattering is negligible at room temperature but becomes dominant at low temperatures for spin relaxation in n-type GaAs. We further examine ultrafast dynamics in novel spin-valleytronic materials: monolayer and bilayer WSe 2 with realistic defects. We find that spin relaxation is highly sensitive to local symmetry and chemical bonds around defects. For the bilayer WSe 2 , we identify the scattering pathways in ultrafast dynamics and determine relevant dynamical properties, essential to its utilization of unique spin-valley-layer locking effects. In conclusion, our work provides a predictive computational platform for spin dynamics in solids, which has potential for designing new materials ideal for spintronics and quantum information technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1991

Status Update on the Seal/bearing Rotordynamics Test Facility at Case Western Reserve University

The CWRU Seal/Bearing test facility is shown along with the revised force measuring system. This facility has recently been retrofitted with a high pressure, high flow oil system. The high pressure high flow water system remains in place to test seals. Also, a new high flow air system is now installed. Thus, testing to determine static and dynamic properties can now be performed using oil, water, or air on this single facility. The oil system is currently being used to determine rotordynamic properties of a NASA four pocket hydrostatic journal bearing. The revised dual system force measuring configuration is performing with excellent accuracy. That is, the dynamic force measurements are made simultaneously with two independent systems, one with piezoelectric load cells and the other with strain gage load cells. The difference is less than 2 pct. between these two sets of load cell measurements on recent tests with a static eccentricity set close to zero and an orbit radius of 0.0004 inch. The extracted stiffness, damping and inertia coefficients is given for the test conditions shown, as extracted from the two independent dynamic force measurements.

Adams, Michael L.↗
DOE OSTI2016

Effect of water on structure and dynamics of [BMIM][PF{sub 6}] ionic liquid: An all-atom molecular dynamics simulation investigation

Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF{sub 6}]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Multicomponent diffusion in molten salt NaF-ZrF{sub 4}: Dynamical correlations and Maxwell–Stefan diffusivities

NaF-ZrF{sub 4} is used as a waste incinerator and as a coolant in Generation IV reactors.Structural and dynamical properties of molten NaF-ZrF{sub 4} system were studied along with Onsagercoefficients and Maxwell–Stefan (MS) Diffusivities applying Green–Kubo formalism and molecular dynamics (MD) simulations. The zirconium ions are found to be 8 fold coordinated with fluoride ions for all temperatures and concentrations. All the diffusive flux correlations show back-scattering. Even though the MS diffusivities are expected to depend very lightly on the composition because of decoupling of thermodynamic factor, the diffusivity Đ{sub Na-F} shows interesting behavior with the increase in concentration of ZrF{sub 4}. This is because of network formation in NaF-ZrF{sub 4}. Positive entropy constraints have been plotted to authenticate negative diffusivities observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Early stage growth of amorphous thin film: Average kinetics, nanoscale dynamics, and pressure dependence

We used the coherent grazing incidence small angle x-ray scattering technique to study the average kinetics and nanoscale dynamics during early-stage a-WSi 2 sputter deposition. The kinetic and dynamic properties are examined as a function of pressure, which is known to be a critical factor in determining final surface roughness. Surface growth kinetics and dynamics are characterized by time parameters extracted from the height-height structure factor and correlation functions. The roughness at a given length scale reaches a maximum before relaxing down to a steady state. The lateral length scale dependence and pressure dependence are then compared among the measured kinetics and dynamics time parameters. Surfaces grown at lower pressures are smoother, leading to longer correlation times. The time parameters to reach a dynamic steady state and a kinetic steady state show contrasting pressure dependence. A dynamic steady state is reached earlier than the kinetic steady state at high pressure. A more random deposition direction and lower kinetic energy at higher pressures can explain these phenomena, along with the hypothesis that larger nanoclusters form in vapor before arriving at the surface. Here, a continuum model is applied to simulate the overall behavior with mixed success.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Properties of Electronic Materials

This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Investigation of the redox-dependent modulation of structure and dynamics in human cytochrome c

Redox-dependent changes in the structure and dynamics of human cytochrome c (Cyt c) were investigated by solution NMR. We found significant structural changes in several regions, including residues 23–28 (loop 3), which were further corroborated by chemical shift differences between the reduced and oxidized states of Cyt c. These differences are essential for discriminating redox states in Cyt c by cytochrome c oxidase (CcO) during electron transfer reactions. Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion experiments identified that the region around His33 undergoes conformational exchanges on the μs-ms timescale, indicating significant redox-dependent structural changes. Because His33 is not part of the interaction site for CcO, our data suggest that the dynamic properties of the region, which is far from the interaction site for CcO, contribute to conformational changes during electron transfer to CcO. - Highlights: • Solution structure and dynamics analysis for human Cyt c by NMR. • Structural changes responsible for the discrimination of the redox state in Cyt c. • Conformational exchange in the region outside of the interaction site for CcO. • Less flexibility and rigid structure of the interaction site on Cyt c for CcO.

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

Matrix-Model Simulations Using Quantum Computing, Deep Learning, and Lattice Monte Carlo

Matrix quantum mechanics plays various important roles in theoretical physics, such as a holographic description of quantum black holes, and it underpins the only practical numerical approach to the study of complex high-dimensional supergravity theories. Understanding quantum black holes and the role of entanglement in a holographic setup is of paramount importance for the realization of a quantum theory of gravity. Moreover, a complete numerical understanding of the holographic duality and the emergence of geometric space-time features from microscopic degrees of freedom could pave the way for new discoveries in quantum information science. Euclidean lattice Monte Carlo simulations are the de facto numerical tool for understanding the spectrum of large matrix models and have been used to test the holographic duality. However, they are not tailored to extract dynamical properties or even the quantum wave function of the ground state of matrix models. Quantum computing and deep learning provide potentially useful approaches to study the dynamics of matrix quantum mechanics. If successful in the context of matrix models, these rapidly improving numerical techniques could become the new Swiss army knife of quantum gravity practitioners. In this paper, we perform the first systematic survey for quantum computing and deep-learning approaches to matrix quantum mechanics, comparing them to lattice Monte Carlo simulations. These provide baseline benchmarks before addressing more complicated problems. In particular, we test the performance of each method by calculating the low-energy spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

The chaotic dynamics of comets and the problems of the Oort cloud

The dynamic properties of comets entering the planetary zone from the Oort cloud are discussed. Even a very slight influence of the large planets can trigger stochastic cometary dynamics. Multiple interactions of comets with the large planets produce diffusion of the parameters of cometary orbits and a mean increase in the semi-major axis of comets. Comets are lifted towards the Oort cloud, where collisions with stars begin to play a substantial role. The transport of comets differs greatly from the customary law of diffusion and noticeably alter cometary distribution.

Sagdeev, Roald Z.↗