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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Observation and Modeling of Single Wall Carbon Nanotube Bend Junctions

Single wall carbon nanotube (SWNT) bends, with diameters from approx. 1.0 to 2.5 nm and bend angles from 18 deg. to 34 deg., are observed in catalytic decomposition of hydrocarbons at 600 - 1200 C. An algorithm using molecular dynamics simulation (MD) techniques is developed to model these structures that are considered to be SWNT junctions formed by topological defects (i.e. pentagon-heptagon pairs). The algorithm is used to predict the tube helicities and defect configurations for bend junctions using the observed tube diameters and bend angles. The number and arrangement of the defects at the junction interfaces are found to depend on the tube helicities and bend angle. The structural and energetic calculations using the Brenner potential show a number of stable junction configurations for each bend angle with the 34 deg. bends being more stable than the others. Tight binding calculations for local density of state (LDOS) and transmission coefficients are carried out to investigate electrical properties of the bend junctions.

Han, Jie↗
NASA NTRS1999

Nanomechanics of Carbon and CxByNz Nanotubes: Via a Quantum Molecular Dynamics Method

Nanomechanics of single-wall C, BN and BC$_3$ and B doped C nanotubes under axial compression and tension are investigated through a generalized tight-binding molecular dynamics (GTBMD) and {\it ab-initio} electronic structure methods. The dynamic strength of BN, BC$_3$ and B doped C nanotubes for small axial strain are comparable to each other. The main difference is in the critical strain at which structural collapse occurs. For example, even a shallow doping with B lowers the value of critical strain for C nanotubes. The critical strain for BN nanotube is found to be more than that for the similar C nanotube. Once the structural collapse starts to occur we find that carbon nanotubes irreversibly go into plastic deformation regime via the formation of tetrahedral (four-fold coordinated) bonds at the location of sharp pinches or kinks. This finding is considerably different from the classical MD (molecular dynamics) simulation results known so far. The energetics and electronic densities of states of the collapsed structures, investigated with {\it ab-initio) methods, will also be discussed.

Srivastava, Deepak↗
NASA NTRS2003

Characterizations of Enriched Metallic Single-Walled Carbon Nanotubes in Polymer Composite

Using different processing conditions, we disperse the single-walled carbon nanotube (SWNT) into the polymethyl methacrylate (PMMA) to form composites. In the melt-blended sample, the SWNTs originally semiconducting - became predominantly metallic after dispersion into the melt-blended composite. The interaction of the PMMA and SWNT is investigated by the polarized Raman studies. The structure changes in the PMMA and SWNT shows that the anisotropic interactions are responsible for SWNT electronic density of states (DOS) changes. The increased metallic SWNT percentage is confirmed by the conductivity and dielectric constant measurements .

Chen, Bin↗
NASA NTRS2004

Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC

To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.

Stelmakh, S.↗
NASA NTRS2005

Synthesis, Structure, and Transport Properties of YbSb2Te4 and YbSb4Te7 for Thermoelectric Applications

Very little work has been done in the Yb-Sb-Te system of compounds. Exploratory synthesis of various compounds in the system has been performed in the search for new thermoelectric materials. The compounds in the system were examined due to the fact that the system is known to act as a concentrated Kondo system, a heavy fermion. Heavy fermions are known to possess high densities of state which are useful in thermoelectric applications. TWO compounds in the system, YbSb2Te4 and YbSb4Te7, have been successfully synthesized in bulk by two methods: low temperature mechanical alloying and high temperature direct synthesis. The Hall mobility, Seebeck coefficient, electrical resistivity, and thermal conductivity were measured on both the unannealed and annealed compounds up to 550 C to determine the dimensionless thermoelectric figure of merit, ZT. The results indicate that both compounds make promising candidates for use in thermoelectric devices.

Guloy, Amado S.↗
NASA NTRS2004

Assimilative modeling of low latitude ionosphere

In this paper we present an observation system simulation experiment for modeling low-latitude ionosphere using a 3-dimensional (3-D) global assimilative ionospheric model (GAIM). The experiment is conducted to test the effectiveness of GAIM with a 4-D variational approach (4DVAR) in estimation of the ExB drift and thermospheric wind in the magnetic meridional planes simultaneously for all longitude or local time sectors. The operational Global Positioning System (GPS) satellites and the ground-based global GPS receiver network of the International GPS Service are used in the experiment as the data assimilation source. 'The optimization of the ionospheric state (electron density) modeling is performed through a nonlinear least-squares minimization process that adjusts the dynamical forces to reduce the difference between the modeled and observed slant total electron content in the entire modeled region. The present experiment for multiple force estimations reinforces our previous assessment made through single driver estimations conducted for the ExB drift only.

data assimilation↗
NASA NTRS2009

Computer Code for Nanostructure Simulation

Due to their small size, nanostructures can have stress and thermal gradients that are larger than any macroscopic analogue. These gradients can lead to specific regions that are susceptible to failure via processes such as plastic deformation by dislocation emission, chemical debonding, and interfacial alloying. A program has been developed that rigorously simulates and predicts optoelectronic properties of nanostructures of virtually any geometrical complexity and material composition. It can be used in simulations of energy level structure, wave functions, density of states of spatially configured phonon-coupled electrons, excitons in quantum dots, quantum rings, quantum ring complexes, and more. The code can be used to calculate stress distributions and thermal transport properties for a variety of nanostructures and interfaces, transport and scattering at nanoscale interfaces and surfaces under various stress states, and alloy compositional gradients. The code allows users to perform modeling of charge transport processes through quantum-dot (QD) arrays as functions of inter-dot distance, array order versus disorder, QD orientation, shape, size, and chemical composition for applications in photovoltaics and physical properties of QD-based biochemical sensors. The code can be used to study the hot exciton formation/relation dynamics in arrays of QDs of different shapes and sizes at different temperatures. It also can be used to understand the relation among the deposition parameters and inherent stresses, strain deformation, heat flow, and failure of nanostructures.

Filikhin, Igor↗
NASA NTRS2016

Determination of Celestial Body Principal Axes via Gravity Field Estimation

The determination of physical parameters of celestial bodies provides critical navigational and scientific information. Determining the mass, rotation state, and density distribution is an important task of the navigation team on an operational mission. One representation of the internal density distribution, spherical harmonics, may be leveraged to compute the orientation of the principal axis frame of the celestial body, which in turn informs the dynamics of the body’s motion. Using data from NASA’s Dawn mission to the massive asteroids (1) Ceres and (4) Vesta, a method is proposed that refines the knowledge of the principal axis frame by utilizing estimated spherical harmonic coefficients. Applying an iterative rotation scheme to the solved-for body-fixed frame leads to convergence on a frame that is very close to the actual dynamical principal axis frame.

Takahashi, Yu↗
NASA NTRS2021

What it Takes to Compute Highly Accurate Rovibrational Line Lists for Use in Astrochemistry

We review the Best Theory + Reliable High-resolution Experiment (BTRHE) strategy for obtaining highly accurate molecular rovibrational line lists with InfraRed (IR) intensities. The need for highly accurate molecular rovibrational line lists is two-fold: a) assignment of the many rovibrational lines for common stable molecules especially those that exhibit a large amplitude motion, such as NH3, or have a high density of states such as SO2; and b) characterization of the atmospheres of exoplanets which will be one of the main areas of research in astronomy in the coming decades. The first motivation arises due to the need to eliminate lines due to common molecules in an astronomical observation in order to identify lines from new molecules, while the second motivation arises due to the need to obtain accurate molecular opacities in order to characterize the atmosphere of an exoplanet. The BTRHE strategy first consists of using high quality ab initio quantum chemical methods to obtain a global potential energy surface (PES) and dipole moment surface (DMS) that contains the proper physics. The global PES is then refined using a subset of the reliable high-resolution experimental data. The refined PES then gives energy level predictions to an accuracy similar to the reproduction accuracy of the experimental data used in the refinement step in the interpolation region (i.e., within the range of the experimental data used in the refinement step). The accuracy of the energy levels will slowly degrade as they are extrapolated to spectral regions beyond the high-resolution experimental data used in the refinement step. However, because the degradation is slow, the predicted energy levels can be used to assign new high-resolution experiments, and the data from these can then be used in a subsequent refinement step. In this way, the global PES eventually can yield highly accurate energy levels for all desired spectral regions including to very high energies and high J values. We show that IR intensities computed with the BTRHE rovibrational wavefunctions and the DMS can be very accurate provided one has minimized the fitting error of the DMS and tested the completeness of the DMS. Some examples of our work on NH3, CO2, and SO2 are given to highlight the usefulness of the BTRHE strategy and to provide ideas on how to further improve its predictive power in the future. In particular, it is shown how successive refinement steps, once new high-resolution data is available, can lead to PESs that yield highly accurate transition energies to larger spectral regions. The importance of including non-adiabatic corrections to reduce the J-dependence of errors for H-containing molecules is shown with work on NH3. Another very important aspect of the BTRHE approach is the consistency across isotopologues, which allows for highly accurate line lists for any isotopologue once one is obtained for the main isotopologue (which has more high-resolution data available for refinement).

Xinchuan Huang↗
NASA NTRSDate not supplied

Globally Optimal Band Structure for Thermoelectrics in Realistic Systems

One of the ultimate questions in the field of thermoelectrics is the optimal band structure for the figure of merit. The observation made here is that a linear band dispersion, of any dimension, under acoustic-phonon-deformation-potential scattering comprises the theoretical regimen for delivering boxcar transport distribution, which has been mathematically proven to deliver optimum figure of merit. This is guaranteed by the interplay of the energy-dependencies of groupvelocity and density of states of linear dispersion as well as the energy-behavior of deformation-potential scattering. Then linear dispersion, capped with optimum bandwidth and combined with provisions of Park et al, npj Comput. Mater. 7, 43 2021, is the globally optimal band structure for thermoelectricity.

Junsoo Park↗
NASA NTRS1974

Calculations of the early evolution of Jupiter

The evolution of the protoplanet Jupiter is followed, using a hydrodynamic computer code with radiative energy transport. Jupiter is assumed to have formed as a subcondensation in the primitive solar nebula at a density just high enough for gravitational collapse to occur. The initial state has a density of 0.0015 nanograms per cu cm and a temperature of 43 K; the calculations are carried to an equilibrium state where the central density reaches 0.5 g per cu cm and the central temperature reaches 25,000 K. During the early part of the evolution the object contracts in quasi-hydrostatic equilibrium; later on hydrodynamic collapse occurs, induced by the dissociation of hydrogen molecules. After dissociation is complete, the planet regains hydrostatic equilibrium with a radius of a few times the present value. Further evolution beyond this point is not treated here; however the results are consistent with the existence of a high-luminosity phase shortly after the planet settles into its final quasi-static contraction.-

Bodenheimer, P.↗
NASA NTRS1979

Release adiabat measurements on minerals - The effect of viscosity

The paper examines the effect of viscosity in the release adiabat measurements on minerals. The current inversion of pressure-particle velocity data for release from a high-pressure shock state to a pressure-density path usually depends critically upon the assumption that the release process is isentropic. It has been shown that the effective viscosity for geological materials below stresses of 150 GPa must be at least 1000 kg/m/s so that viscous work in the shock state remains small compared to mechanical work recovered upon adiabatic rarefaction. The magnitude of the shear stress in the shock state in minerals and viscosities of engineering materials shocked to pressures below 150 GPa show effective viscosities of about 1000 kg/m/s or less indicating that the conditions for isentropic release of materials from shock states are achieved and that the Riemann integral can be applied to obtain pressure-density states along the release adiabats of minerals.

Jeanloz, R.↗
NASA NTRS1979

Release adiabat measurements on minerals: The effect of viscosity

The current inversion of pressure-particle velocity data for release from a high pressure shock state to a pressure-density path is analyzed. It is assumed that the release process is isentropic. It was shown that for geological materials below stresses of 150 GPa, the effective viscosity must be 1000 kg/m/s in order that the viscous (irreversible) work carried out on the material in the shock state remains small compared to the mechanical work recovered upon adiabatic rarefaction. The available data pertaining to the offset of the Rayleigh line from the Hugoniot for minerals, the magnitude of the shear stress in the high pressure shock state for minerals, and the direct measurements of the viscosities of several engineering materials shocked to pressures below 150 GPa yield effective viscosities of 1000 kg/m/s or less. An inferance that this indicates that the conditions for isentropic release of minerals from shock states are achieved, and a conclusion that the application of the Riemann integral to obtain pressure-density states along the release adiabats of minerals in shock experiments is valid are made.

Jeanloz, R.↗
NASA NTRS1980

Improved characterization of the Si-SiO2 interface

Refined quasi-static and conductance methods, based on effectively thin composite insulating layers, low-carrier-concentration bulk semiconductors, and low-level illumination, have been applied to an improved characterization of the (100) Si-SiO2 interface. Accurate measurement of both the total density of interface states and its major components as a function of energy in the forbidden gap have been made over four decades (10-billion to 100-trillion states/eV sq cm) on a single sample. The normal U-shaped density of states is resolved into separate valence- and conduction-band-derived contributions as well as impurity-derived contributions corresponding to concentrations on the order of 20 ppm at the interface.

Su, P.↗
NASA NTRS2008

Classification of Small Negative Lightning Reports at the KSC-ER

The NASA Kennedy Space Center (KSC) and Air Force Eastern Range (ER) operate an extensive suite of lightning sensors because Florida experiences the highest area density of ground strikes in the United States, with area densities approaching 16 fl/sq km/yr when accumulated in 10x10 km (100 sq km) grids. The KSC-ER use data derived from two cloud-to-ground (CG) lightning detection networks, the "Cloud-to-Ground Lightning Surveillance System" (CGLSS) and the U.S. National Lightning Detection Network (TradeMark) (NLDN) plus a 3-dimensional lightning mapping system, the Lightning Detection and Ranging (LDAR) system, to provide warnings for ground operations and to insure mission safety during space launches. For operational applications at the KSC-ER it is important to understand the performance of each lightning detection system in considerable detail. In this work we examine a specific subset of the CGLSS stroke reports that have low values of the negative inferred peak current, Ip, i.e. values between 0 and -7 kA, and were thought to produce a new ground contact (NGC). When possible, the NLDN and LDAR systems were used to validate the CGLSS classification and to determine how many of these reported strokes were first strokes, subsequent strokes in a pre-existing channel (PEC), or cloud pulses that the CGLSS misclassified as CG strokes. It is scientifically important to determine the smallest current that can reach the ground either in the form of a first stroke or by way of a subsequent stroke that creates a new ground contact. In Biagi et al (2007), 52 low amplitude, negative return strokes ([Ip] < or = 10 kA) were evaluated in southern Arizona, northern Texas, and southern Oklahoma. The authors found that 50-87% of the small NLDN reports could be classified as CG (either first or subsequent strokes) on the basis of video and waveform recordings. Low amplitude return strokes are interesting because they are usually difficult to detect, and they are thought to bypass conventional lightning protection that relies on a sufficient attractive radius to prevent "shielding failure" (Golde, 1977). They also have larger location errors compared to the larger current events. In this study, we use the estimated peak current provided by the CGLSS and the results of our classification to determine the minimum Ip for each category of CG stroke and its probability of occurrence. Where possible, these results are compared to the findings in the literature.

Ward, Jennifer G.↗
NASA NTRS1987

Volcanic control of the Io atmosphere and neutral and plasma torus

Rate equations for the column density of Io's atmosphere and the number density of neutral atoms and ions in the torus have been formulated in terms of surface sublimation and venting of volcanic gases, sputtering efficiency, thermal escape, and the plasma processes that take place in the torus which included electron impact ionization, charge exchange, and transport. In the limit of low volcanic activity, estimates of the densities can be obtained, and the baseline configuration that would exist in the absence of volcanic activity is found. Solution of the coupled steady state rate equations shows that the densities are sensitive, to a varying degree, to the level of Io volcanism. The steady state densities predicted by the model are consistent with a volcanic flux of no more than 10 to the 12th/sq cm per sec. This is significantly lower than the values obtained on the basis of resurfacing rates and appears to imply that surface lava flows play a major role in the resurfacing process.

Eviatar, Aharon↗