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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals

In the shape-controlled synthesis of colloidal Ag nanocrystals, structure-directing agents, particularly polyvinylpyrrolidone (PVP), are known to be a key additive in making nanostructures with well-defined shapes. Although many Ag nanocrystals have been successfully synthesized using PVP, the mechanism by which PVP actuates shape control remains elusive. Here, we present a multi-scale theoretical framework for kinetic Wulff shape predictions that accounts for the chemical environment, which we used to probe the kinetic influence of the adsorbed PVP film. Within this framework, we use umbrella-sampling molecular dynamics simulations to calculate the potential of mean force and diffusion coefficient profiles of Ag atom deposition onto Ag(100) and Ag(111) in ethylene glycol solution with surface-adsorbed PVP. We use these profiles to calculate the mean-first passage times and implement extensive Brownian dynamics simulations, which allows the kinetic effects to be quantitatively evaluated. Our results show that PVP films can regulate the flux of Ag atoms to be greater towards Ag(111) than Ag(100). PVP’s preferential binding towards Ag(100) over Ag(111) gives PVP its flux-regulating capabilities through the lower free-energy barrier of Ag atoms to cross the lower-density PVP film on Ag(111) and enhanced Ag trapping by the extended PVP film on Ag(111). Under kinetic control, {100}-faceted nanocrystals will be formed when the Ag flux is greater towards Ag(111). Furthermore, the predicted kinetic Wulff shapes are in agreement with the analogous experimental system.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2001

The Analysis and Modeling of the Deployment of NASA's X-38 Parafoil

NASA is currently working on developing the X-38 Crew Return Vehicle for the Internati6nal Space Station (ISS). The aerodynamics of the X-38 and its enormous 7500 square ft parafoil are extremeJy complicated and must be understood and modeled accurately before the vehicle is actually used for human space flight. A large amount of analysis has been performed on the steady state regions of the flight profile when the parafoil is already open. However, the deployment region of the flight profile has not been analyzed in much depth and is a particularly complicated dynamic flight period. During deployment, the X-38 system has its parafoil open up to its full area in five stages over a period of 20-30 seconds. The vehicle transitions from angles of attack around 90 deg to 0 deg in about two seconds and is extremely dynamic. This paper will detail the analysis work done to generate accurate flight profile characteristics of the deployment from flight data from vehicle test drops. Additionally, a computer simulation tool for steady state flight was modified to analyze and model the parafoil deployment. Eventually, a computer model was produced that generated accurate representations of the parafoil deployment dynamics for the vehicle test drops to date.

Ranier, Chris↗
DOE OSTI2020

Simulating transient heat transfer in graphene at finite Knudsen number via the Boltzmann transport equation and molecular dynamics

The phonon Boltzmann transport equation (BTE) with the relaxation time approximation (RTA) scattering model is used to calculate transient temperature profiles in graphene, and the results are compared to analogous molecular dynamics (MD) simulations. For the BTE calculations, the phonon dispersion relation and frequency-dependent scattering rates are obtained from a combination of MD data and semi-empirical power-law expressions for the normal and Umklapp phonon lifetimes. The dimensions and initial temperature conditions of graphene are varied to study the size and temperature dependence of thermal transport physics at the mesoscopic scale. Good quantitative agreement to within 5% is found between the BTE and MD results, over a wide range of temperatures and lengthscales of the temperature variation in the graphene sheet. Small differences are attributed to the inaccuracy of the RTA as applied to graphene, and to neglecting four-phonon scattering in the BTE simulations. The present results may further understanding in applications such as the transient heating of nanoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2012

A l% and 1cm Perspective Leads to a Novel CDOM Absorption Algorithm

A next-generation in-water profiler designed to measure the apparent optical properties of seawater was developed and validated across a wide dynamic range of water properties. This new Compact-Optical Profiling System (C-OPS) design uses a novel, kite-shaped, free-falling backplane with adjustable buoyancy and is based on 19 state-of-the-art microradiometers, spanning 320-780 nm. Data collected as part of the field commissioning were of a previously unachievable quality and showed that systematic uncertainties in the sampling protocols were discernible at the 1% optical and 1cm depth resolution levels. A sensitivity analysis as a function of three water types, established by the peak in the remote sensing reflectance spectra, revealed which water types and spectral domains were the most indicative of data acquisition uncertainties. The unprecedented vertical resolution of C-OPS measurements provided near-surface data products at the spectral endpoints with a quality level that has not been obtainable. The improved data allowed development of an algorithm for predicting the spectral absorption due to chromophoric dissolved organic matter (CDOM) using ratios of diffuse attenuation coefficients with over 99% of the variance in the data explained.

Morrow, J. H.↗
DOE OSTI2013

Understanding polarization properties of InAs quantum dots by atomistic modeling of growth dynamics

A model for realistic InAs quantum dot composition profile is proposed and analyzed, consisting of a double region scheme with an In-rich internal core and an In-poor external shell, in order to mimic the atomic scale phenomena such as In-Ga intermixing and In segregation during the growth and overgrowth with GaAs. The parameters of the proposed model are derived by reproducing the experimentally measured polarization data. Further understanding is developed by analyzing the strain fields which suggests that the two-composition model indeed results in lower strain energies than the commonly applied uniform composition model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1978

Dynamics of the solar transition zone

Time-resolved profiles of the 1548-A C IV line arising from the solar transition region are analyzed in order to determine whether the 300-sec oscillations characteristic of the photosphere and chromosphere penetrate into the transition zone and to measure the rms amplitude of transition-zone disturbances as well as their dependence on solar activity. The rms velocity amplitude is used to set limits on the mechanical energy flux available for solar heating. A power-spectrum analysis indicates that acoustic waves appear to have been detected in the transition zone, that at least one case of a strong 200- to 300-sec oscillation was observed, but that strong periodicities are not found on the average in either the intensity or the velocity field. It is suggested that the rms velocity that may be attributed to directly observable wave motion is between 3 and 7 km/s, depending on whether the individual emission elements seen in rocket spectra are coherent or independent in phase.

Bruner, E. C., Jr.↗
NASA NTRS1984

Dynamic compression and volatile release of carbonates

Particle velocity profiles upon shock compression and isentropic releases were measured for polycrystalline calcite. The Solenhofen limestone release paths lie, close to the Hugoniot. Calcite 3 to 2 transition, upon release, was observed, but rarefaction shocks were not detected. The equation of state is used to predict the fraction of material devolatilized upon isentropic release as a function of shock pressure. The effect of ambient partial pressure of CO2 on the calculations is demonstrated and considered in models of atmospheric evolution by impact induced mineral devolatilization. The radiative characteristics of shocked calcite indicate that localization of thermal energy occurs under shock compression. Shock entropy calculations result in a minimum estimate of 90% devolatilization upon complete release from 10 GPa. Isentropic release paths from calculated continuum Hugoniot temperatures cross into the CaO (solid) + CO2 (vapor) field at improbably low pressures. It is found that release paths from measured shock temperatures cross into the melt plus vapor field at pressures greater than .5 GPa, which suggests that devolatilization is initiated at the shear banding sites.

Tyburczy, J. A.↗
NASA NTRS1986

Dynamic compression and volatile release of carbonates

Particle velocity profiles upon shock compression and isentropic releases were measured for polycrystalline calcite. The Solenhofen limestone release paths lie close to the Hugoniot. Calcite 3 to 2 transition, upon release was observed, but rarefaction shocks were not detected. The equation of state is used to predict the fraction of material devolatilized upon isentropic release as a function of shock pressure. The effect of ambient partial pressure of CO2 on the calculations is demonstrated and considered in models of atmospheric evolution by impact induced mineral devolatilization. The radiative characteristics of shocked calcite indicate that localization of thermal energy occurs under shock compression. Shock entropy calculations result in a minimum estimate of 90 percent devolatilization upon complete release from 10 GPa. Isentropic release paths from calculated continuum Hugoniot temperatures cross into the CaO (solid) + CO2 (vapor) field at improbably low pressures. It is found that release paths from measured shock temperatures cross into the melt plus vapor field at pressures greater than .5 GPa, which suggests that devolatilization is initiated at the shear banding sites.

Tyburczy, J. A.↗
DOE OSTI2015

Electron momentum spectroscopy of dimethyl ether taking account of nuclear dynamics in the electronic ground state

The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b{sub 1}, 6a{sub 1}, 4b{sub 2}, and 1a{sub 2} orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A{sub 1}, B{sub 1}, and B{sub 2} symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing.

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

Vertical structure and physical processes of the Madden-Julian Oscillation: Biases and uncertainties at short range

We present an analysis of diabatic heating and moistening processes from 12 to 36 h lead time forecasts from 12 Global Circulation Models as part of the “Vertical structure and physical processes of the Madden-Julian Oscillation (MJO)” project. A lead time of 12–36 h is chosen to constrain the large-scale dynamics and thermodynamics to be close to observations while avoiding being too close to the initial spin-up of the models as they adjust to being driven from the Years of Tropical Convection (YOTC) analysis. A comparison of the vertical velocity and rainfall with the observations and YOTC analysis suggests that the phases of convection associated with the MJO are constrained in most models at this lead time although the rainfall in the suppressed phase is typically overestimated. Although the large-scale dynamics is reasonably constrained, moistening and heating profiles have large intermodel spread. In particular, there are large spreads in convective heating and moistening at midlevels during the transition to active convection. Radiative heating and cloud parameters have the largest relative spread across models at upper levels during the active phase. A detailed analysis of time step behavior shows that some models show strong intermittency in rainfall and differences in the precipitation and dynamics relationship between models. In conclusion, the wealth of model outputs archived during this project is a very valuable resource for model developers beyond the study of the MJO. Additionally, the findings of this study can inform the design of process model experiments, and inform the priorities for field experiments and future observing systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Modeling hot gas flow in the low-luminosity active galactic nucleus of NGC 3115

Based on the dynamical black hole (BH) mass estimates, NGC 3115 hosts the closest billion solar mass BH. Deep studies of the center revealed a very underluminous active galactic nucleus (AGN) immersed in an old massive nuclear star cluster. Recent 1 Ms Chandra X-ray visionary project observations of the NGC 3115 nucleus resolved hot tenuous gas, which fuels the AGN. In this paper we connect the processes in the nuclear star cluster with the feeding of the supermassive BH. We model the hot gas flow sustained by the injection of matter and energy from the stars and supernova explosions. We incorporate electron heat conduction as the small-scale feedback mechanism, the gravitational pull of the stellar mass, cooling, and Coulomb collisions. Fitting simulated X-ray emission to the spatially and spectrally resolved observed data, we find the best-fitting solutions with χ{sup 2}/dof = 1.00 for dof = 236 both with and without conduction. The radial modeling favors a low BH mass <1.3 × 10{sup 9} M {sub ☉}. The best-fitting supernova rate and the best-fitting mass injection rate are consistent with their expected values. The stagnation point is at r {sub st} ≲ 1'', so that most of the gas, including the gas at a Bondi radius r{sub B} = 2''-4'', outflows from the region. We put an upper limit on the accretion rate at 2 × 10{sup –3} M {sub ☉} yr{sup –1}. We find a shallow density profile n∝r {sup –β} with β ≈ 1 over a large dynamic range. This density profile is determined in the feeding region 0.''5-10'' as an interplay of four processes and effects: (1) the radius-dependent mass injection, (2) the effect of the galactic gravitational potential, (3) the accretion flow onset at r ≲ 1'', and (4) the outflow at r ≳ 1''. The gas temperature is close to the virial temperature T{sub v} at any radius.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A Deep Generative Model for Non-Intrusive Identification of EV Charging Profiles

The proliferation of electric vehicles (EVs) brings environmental benefits and technical challenges to power grids. An identification algorithm which can accurately extract individual EV charging profiles out of widely available smart meter measurements has attracted great interests. This paper proposes a non-intrusive identification framework for EV charging profile extraction, which is driven by deep generative models (DGM). First, the proposed DGM is designed as a representation layer embedded into the Markov process and used to model the joint probability distribution of available time-series data. A novel contribution is to approximate posterior distributions by neural networks whose parameters are obtained by variational inference and supervised learning. Second, the EV charging status is inferred from the DGM via dynamic programming. Lastly, the desired EV charging profile can be reconstructed by the rated power of EV models and inferred status. Compared with the benchmark Hidden Markov Models, the proposed framework can better handle noise in data with less computational complexity and better overall accuracy performances with smaller recall. The proposed framework is validated by numerical experiments on the Pecan Street dataset.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2006

The Tropospheric Wind Lidar Technology Experiment (TWiLiTE): An Airborne Direct Detection Doppler Lidar Instrument Development Program

Global measurement of tropospheric winds is a key measurement for understanding atmospheric dynamics and improving numerical weather prediction. Global wind profiles remain a high priority for the operational weather community and also for a variety of research applications including studies of the global hydrologic cycle and transport studies of aerosols and trace species. In addition to space based winds, a high altitude airborne system flown on UAV or other advanced platforms would be of great interest for studying mesoscale dynamics and hurricanes. The Tropospheric Wind Lidar Technology Experiment (TWiLiTE) project was selected in 2005 by the NASA Earth Sun Technology Office as part of the Instrument Incubator Program. TWiLiTE will leverage significant research and development investments in key technologies made in the past several years. The primary focus will be on integrating these sub-systems into a complete molecular direct detection Doppler wind lidar system designed for autonomous operation on a high altitude aircraft, such as the NASA WB57, so that the nadir viewing lidar will be able to profile winds through the full troposphere. TWiLiTE is a collaboration involving scientists and technologists from NASA Goddard, NOAA ESRL, Utah State University Space Dynamics Lab and industry partners Michigan Aerospace Corporation and Sigma Space Corporation. NASA Goddard and it's partners have been at the forefront in the development of key lidar technologies (lasers, telescopes, scanning systems, detectors and receivers) required to enable spaceborne global wind lidar measurement. The TWiLiTE integrated airborne Doppler lidar instrument will be the first demonstration of a airborne scanning direct detection Doppler lidar and will serve as a critical milestone on the path to a fixture spaceborne tropospheric wind system. The completed system will have the capability to profile winds in clear air from the aircraft altitude of 18 h to the surface with 250 m vertical resolution and less than 2 meters per second velocity accuracy. The instrument design, technologies and predicted performance will be presented.

Gentry, Bruce↗
DOE OSTI2016

Quasielastic neutron scattering in biology: Theory and applications

Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of this in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

PIXEL ANALYSIS OF PHOTOSPHERIC SPECTRAL DATA. I. PLASMA DYNAMICS

Recent observations of the photosphere using high spatial and temporal resolution show small dynamic features at or below the current resolving limits. A new pixel dynamics method has been developed to analyze spectral profiles and quantify changes in line displacement, width, asymmetry, and peakedness of photospheric absorption lines. The algorithm evaluates variations of line profile properties in each pixel and determines the statistics of such fluctuations averaged over all pixels in a given region. The method has been used to derive statistical characteristics of pixel fluctuations in observed quiet-Sun regions, an active region with no eruption, and an active region with an ongoing eruption. Using Stokes I images from the Vector Spectromagnetograph (VSM) of the Synoptic Optical Long-term Investigations of the Sun (SOLIS) telescope on 2012 March 13, variations in line width and peakedness of Fe i 6301.5 Å are shown to have a distinct spatial and temporal relationship with an M7.9 X-ray flare in NOAA 11429. This relationship is observed as stationary and contiguous patches of pixels adjacent to a sunspot exhibiting intense flattening in the line profile and line-center displacement as the X-ray flare approaches peak intensity, which is not present in area scans of the non-eruptive active region. The analysis of pixel dynamics allows one to extract quantitative information on differences in plasma dynamics on sub-pixel scales in these photospheric regions. The analysis can be extended to include the Stokes parameters and study signatures of vector components of magnetic fields and coupled plasma properties.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1985

Dynamic models of flux tubes in the interpretation of polarization measurements

Recent observations of Stokes parameter profiles indicate the presence of mass motions with large velocity gradients associated with small-scale magnetic elements. Dynamic models of flux tubes were used in order to interpret observations of unresolved elements. It is clear that the physical picture of the dynamic models will be quite different from the hydrostatic ones since there is a strong coupling between the magnetic and the velocity field. Polarization measurements have to be interpreted in terms of dynamic models. Two-D steady flow solutions in slender magnetic tubes have been worked out. It was found that the main properties of the intensity line profiles as well as the asymmetries of the V Stokes profiles can be explained best in terms of magnetic elements with moderate field strength.

Ribes-Nesme, E.↗
DOE OSTI2013

Binding of Nucleoid-Associated Protein Fis to DNA Is Regulated by DNA Breathing Dynamics

Physicochemical properties of DNA, such as shape, affect protein-DNA recognition. However, the properties of DNA that are most relevant for predicting the binding sites of particular transcription factors (TFs) or classes of TFs have yet to be fully understood. Here, using a model that accurately captures the melting behavior and breathing dynamics (spontaneous local openings of the double helix) of double-stranded DNA, we simulated the dynamics of known binding sites of the TF and nucleoid-associated protein Fis in Escherichia coli. Our study involves simulations of breathing dynamics, analysis of large published in vitro and genomic datasets, and targeted experimental tests of our predictions. Our simulation results and available in vitro binding data indicate a strong correlation between DNA breathing dynamics and Fis binding. Indeed, we can define an average DNA breathing profile that is characteristic of Fis binding sites. This profile is significantly enriched among the identified in vivo E. coli Fis binding sites. To test our understanding of how Fis binding is influenced by DNA breathing dynamics, we designed base-pair substitutions, mismatch, and methylation modifications of DNA regions that are known to interact (or not interact) with Fis. The goal in each case was to make the local DNA breathing dynamics either closer to or farther from the breathing profile characteristic of a strong Fis binding site. For the modified DNA segments, we found that Fis-DNA binding, as assessed by gel-shift assay, changed in accordance with our expectations. We conclude that Fis binding is associated with DNA breathing dynamics, which in turn may be regulated by various nucleotide modifications.

59 BASIC BIOLOGICAL SCIENCES↗