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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Direct simulations of chemically reacting turbulent mixing layers

The report presents the results of direct numerical simulations of chemically reacting turbulent mixing layers. The work consists of two parts: (1) the development and testing of a spectral numerical computer code that treats the diffusion reaction equations; and (2) the simulation of a series of cases of chemical reactions occurring on mixing layers. The reaction considered is a binary, irreversible reaction with no heat release. The reacting species are nonpremixed. The results of the numerical tests indicate that the high accuracy of the spectral methods observed for rigid body rotation are also obtained when diffusion, reaction, and more complex flows are considered. In the simulations, the effects of vortex rollup and smaller scale turbulence on the overall reaction rates are investigated. The simulation results are found to be in approximate agreement with similarity theory. Comparisons of simulation results with certain modeling hypotheses indicate limitations in these hypotheses. The nondimensional product thickness computed from the simulations is compared with laboratory values and is found to be in reasonable agreement, especially since there are no adjustable constants in the method.

Riley, J. J.↗
DOE OSTI2016

The development of explosions in axisymmetric ab initio core-collapse supernova simulations of 12–25 M{sub ⊙} STARS

We present four ab initio axisymmetric core-collapse supernova simulations initiated from 12, 15, 20, and 25 M{sub ⊙} zero-age main sequence progenitors. All of the simulations yield explosions and have been evolved for at least 1.2 s after core bounce and 1 s after material first becomes unbound. These simulations were computed with our Chimera code employing RbR spectral neutrino transport, special and general relativistic transport effects, and state-of-the-art neutrino interactions. Continuing the evolution beyond 1 s after core bounce allows the explosions to develop more fully and the processes involved in powering the explosions to become more clearly evident. We compute explosion energy estimates, including the negative gravitational binding energy of the stellar envelope outside the expanding shock, of 0.34, 0.88, 0.38, and 0.70 Bethe (B ≡ 10{sup 51} erg) and increasing at 0.03, 0.15, 0.19, and 0.52 B s{sup −1}, respectively, for the 12, 15, 20, and 25 M{sub ⊙} models at the endpoint of this report. We examine the growth of the explosion energy in our models through detailed analyses of the energy sources and flows. We discuss how the explosion energies may be subject to stochastic variations as exemplfied by the effect of the explosion geometry of the 20 M{sub ⊙} model in reducing its explosion energy. We compute the proto-neutron star masses and kick velocities. We compare our results for the explosion energies and ejected {sup 56}Ni masses against some observational standards despite the large error bars in both models and observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Simulation of possible regolith optical alteration effects on carbonaceous chondrite meteorites

As the spectral reflectance search continues for links between meteorites and their parent body asteroids, the effects of optical surface alteration processes need to be considered. We present the results of an experimental simulation of the melting and recrystallization that occurs to a carbonaceous chondrite meteorite regolith powder upon heating. As done for the ordinary chondrite meteorites, we show the effects of possible parent-body regolith alteration processes on reflectance spectra of carbonaceous chondrites (CC's). For this study, six CC's of different mineralogical classes were obtained from the Antarctic Meteorite Collection: two CM meteorites, two CO meteorites, one CK, and one CV. Each sample was ground with a ceramic mortar and pestle to powders with maximum grain sizes of 180 and 90 microns. The reflectance spectra of these powders were measured at RELAB (Brown University) from 0.3 to 2.5 microns. Following comminution, the 90 micron grain size was melted in a nitrogen controlled-atmosphere fusion furnace at an approximate temperature of 1700 C. The fused sample was immediately held above a flow of nitrogen at 0 C for quenching. Following melting and recrystallization, the samples were reground to powders, and the reflectance spectra were remeasured. The effects on spectral reflectance for a sample of the CM carbonaceous chondrite called Murchison are shown.

Clark, Beth E.↗
NASA NTRS1977

Investigation of thematic mapper spatial, radiometric, and spectral resolution

Empirical evidence was provided for the definition of system specifications for the LANDSAT Follow-On Thematic Mapper (TM) and other future space Multispectral Sensor (MSS) systems. Specific sensor parameters addressed were spatial resolution, radiometric sensitivity, and to a lesser degree spectral bandwidths and locations. The study used selected available aircraft MSS data, characterized by narrow spectral bands, fine spatial resolution, and high signal-to-noise, as the basis for simulating spacecraft TM data of various spatial resolutions, radiometric sensitivities, and sets of spectral bands. The primary measure used in evaluating the effects of varying spatial and radiometric resolutions was agricultural crop mensuration accuracy using automatic (computer) information extraction techniques.

Morgenstern, J. P.↗
NASA NTRS2014

Effects of Laser Wavelength on Ablator Testing

Wavelength-dependent or spectral radiation effects are potentially significant for thermal protection materials. NASA atmospheric entry simulations include trajectories with significant levels of shock layer radiation which is concentrated in narrow spectral lines. Tests using two different high powered lasers, the 10.6 micron LHMEL I CO2 laser and the near-infrared 1.07 micron fiber laser, on low density ablative thermal protection materials offer a unique opportunity to evaluate spectral effects. Test results indicated that the laser wavelength can impact the thermal response of an ablative material, in terms of bond-line temperatures, penetration times, mass losses, and char layer thicknesses.

thermal protection↗
NASA NTRS1982

An optimal control approach to the design of moving flight simulators

An abstract flight simulator design problem is formulated in the form of an optimal control problem, which is solved for the linear-quadratic-Gaussian special case using a mathematical model of the vestibular organs. The optimization criterion used is the mean-square difference between the physiological outputs of the vestibular organs of the pilot in the aircraft and the pilot in the simulator. The dynamical equations are linearized, and the output signal is modeled as a random process with rational power spectral density. The method described yields the optimal structure of the simulator's motion generator, or 'washout filter'. A two-degree-of-freedom flight simulator design, including single output simulations, is presented.

Sivan, R.↗
DOE OSTI2021

Urbanization-induced land and aerosol impacts on storm propagation and hail characteristics

Changes in land surface and aerosol characteristics from urbanization can affect dynamic and microphysical properties of severe storms, thus affecting hazardous weather events resulting from such storms such as hail and tornado. We examine the joint and individual effects of urban land and anthropogenic aerosols of Kansas City on a severe convective storm observed during the 2015 Plains Elevated Convection At Night (PECAN) field campaign, focusing on storm evolution, convective intensity, and hail characteristics. The simulations are carried out at the cloud-resolving scale (1 km) using a version of WRF-Chem in which the spectral-bin microphysics (SBM) is coupled with the Model for Simulating Aerosol Interactions and Chemistry (MOSAIC). It is found that the urban land effect of Kansas City initiated a much stronger convective cell and the storm got further intensified when interacting with stronger turbulence induced by the urban land. The urban land effect also changed the storm path by diverting the storm toward the city mainly resulting from enhanced urban land-induced convergence in the urban area and around the urban-rural boundaries. The joint effect of urban land and anthropogenic aerosols enhances occurrences of both severe hail and significant severe hail by ~ 20% by enhancing hail formation and growth from riming. Overall the urban land effect on convective intensity and hail is relatively larger than the anthropogenic aerosol effect, but the joint effect is much notable than either of the individual effects, emphasizing the importance to consider both effects in evaluating urbanization effects.

Lin, Yun↗
DOE OSTI2025

Turbulence-Resolving Simulations of Hurricane Laura (2020): Insights Into Extreme Winds and Eyewall Turbulence

Extreme weather events pose significant risks to coastal and offshore energy infrastructure. In this work, we investigate the structure of mean winds and turbulence near the surface ( z < 300 m) that occurred during Hurricane Laura in 2020 on the US Gulf Coast. To this end, we perform turbulence-resolving simulations (..delta..x = 33.33 m) that encompass the entire eyewall of Hurricane Laura by introducing a novel method that we will refer to as Moving-Mesoscale to Static-LES Integrated Coupling (MOSAIC). The simulation results are validated against surface, boundary-layer, and mid-tropospheric observations. Our analysis of the extreme wind conditions near the surface indicates that the mean wind and turbulence profiles vary greatly at and near the eyewall, resulting in extreme values of mean wind speed (U > 50 m * s-1) and turbulence kinetic energy (k ~ 50 m2 * s-2) at altitudes above 50 m . To investigate in detail the nature of turbulence within the eyewall of the storm, we conduct higher-resolution simulations (..delta..x = 11.11 m) of a portion of the hurricane. We provide a comprehensive statistical description of turbulence in the eyewall region, highlighting the need to employ ..delta..x ~ 10 m grid spacing to capture the integral length-scales near the surface, second- and higher-order central moments (i.e., skewness and kurtosis), and spectral coherence in the flow accurately. These numerical simulations provide the most detailed description of mean winds and turbulent conditions within the eyewall of a historical tropical cyclone to date, illustrating how high-resolution simulations can enhance limited turbulence measurements in hurricanes and giving insight into the extreme conditions threatening offshore and coastal infrastructure.

17 WIND ENERGY↗
DOE OSTI2020

Impacts of swinging door lossy compression of synchrophasor data

As the number of operational Phasor Measurement Units (PMUs) is increasing, compression is becoming crucial for efficiently transferring and storing enormous amount of synchrophasor data continuously measured from a power system. Some utilities in the U.S. have already adopted a nonlinear compression technique, called Swinging Door Algorithm (SDA), assuming compressed data meets technical and regulatory requirements without resulting in any degradation of the measurements. This paper studies impacts of this compression algorithm on field measured and simulated PMU data, and presents results from spectral analyses of raw and decompressed measurements. The results show blind application of the SDA compression alters frequency content in the measurements and introduces false harmonics and aliasing. These can lead to false conclusions being drawn from the measurements about the power system condition.

42 ENGINEERING↗
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical

Negative ion photoelectron (NIPE) spectra, with 193, 266, 300, and 355 nm photons, of the radical anion of 1,8-naphthoquinone (1,8-NQ •- ) have been obtained at 20K. The electron affinity of 1,8-NQ is determined from the first resolved peak in the NIPE spectrum to be 2.98 ± 0.04 eV. Franck-Condon factors (FCFs), calculated from the CASPT2/aug-cc-pVDZ optimized geometries, normal modes, and vibrational frequencies successfully simulate the intensity and frequencies of the spectral features that are associated with the lowest two electronic states. Here, the NIPE spectra of 1,8-NQ •- and the peak assignments, based on the computed FCFs, confirm the theoretical predictions that 1 A 1 is the ground state of 1,8- NQ and that 3 B 2 is the first excited state. The spectra provide an experimental value of Δ E ST = -1.5 kcal/mol, which is within about 1 kcal/mol of the (12/12)CASPT2/aug-cc-pVTZ calculated value of Δ E ST = -2.6 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Imaging the Optical Fields of Functionalized Silver Nanowires through Molecular TERS

We image 4-mercaptobenzonitrile-functionalized silver nanowires (~20 nm diameter) through tipenhanced Raman scattering (TERS). The enhanced local optical field-molecular interactions that govern the recorded hyperspectral TERS images are dissected through hybrid finite-difference time-domain-density functional theory simulations. Our forward simulations illustrate that the recorded spatio-spectral profiles of the chemically functionalized nanowires may be reproduced by accounting for the interaction between orientationally averaged molecular polarizability derivative tensors and enhanced incident/scattered local fields polarized along the tip axis. In effect, we directly map the enhanced optical fields of the nanowire in real space through TERS. The simultaneously recorded atomic force microscopy (AFM) images allow a direct comparison between our attainable spatial resolution in topographic (13 nm) and TERS (5 nm) imaging measurements performed under ambient conditions. Overall, our described protocol enables local electric-field imaging with few nm precision through molecular TERS, and it is therefore generally applicable to a variety of plasmonic nano-structures.

Bhattarai, Ashish↗
DOE OSTI2015

Circular Dichroism in Off-Resonantly Coupled Plasmonic Nanosystems

Chiral plasmonic systems have been observed to exhibit large chiroptical responses, much larger than those found in molecular or solid state systems. Here, we investigate the role of resonant coupling in such systems and whether the formation of collective plasmonic modes in a chiral assembly of metallic nanostructures is a necessary condition for chiroptical response. We show in experiment and simulation that off-resonant coupling between spectrally detuned nanostructures arranged with structural chirality leads to a clear but weak chiroptical response. We interpret our results in the framework of scattering between the individual constituents that in turn leads to a chiroptical farfield response. We envision that our results will allow further tuning and manipulation of chiroptical responses in plasmonic systems for tailored chiral light matter interaction.

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

High-energy surface and volume plasmons in nanopatterned sub-10 nm aluminum nanostructures

In this paper, we use electron energy-loss spectroscopy to map the complete plasmonic spectrum of aluminum nanodisks with diameters ranging from 3 to 120 nm fabricated by high-resolution electron-beam lithography. Our nanopatterning approach allows us to produce localized surface plasmon resonances across a wide spectral range spanning 2–8 eV. Electromagnetic simulations using the finite element method support the existence of dipolar, quadrupolar, and hexapolar surface plasmon modes as well as centrosymmetric breathing modes depending on the location of the electron-beam excitation. In addition, we have developed an approach using nanolithography that is capable of meV control over the energy and attosecond control over the lifetime of volume plasmons in these nanodisks. The precise measurement of volume plasmon lifetime may also provide an opportunity to probe and control the DC electrical conductivity of highly confined metallic nanostructures. Lastly, we show the strong influence of the nanodisk boundary in determining both the energy and lifetime of surface plasmons and volume plasmons locally across individual aluminum nanodisks, and we have compared these observations to similar effects produced by scaling the nanodisk diameter.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Intrinsic Kinetics of Polyethylene Terephthalate Pyrolysis via Micropyrolysis and Multivariate Chromatographic Analysis

This study provides an in-depth investigation of the primary decomposition of polyethylene terephthalate (PET) via pyrolysis, employing an experimental-analytic workflow that integrates design of experiments (DoE), micropyrolysis coupled with comprehensive two-dimensional gas chromatography (GC×GC), and multivariate data analysis to verify intrinsic kinetic conditions and elucidate evolving product distributions for mapping key reaction pathways. Peaks that could not be identified using commercial spectral libraries were assigned using Mass Frontier simulations, enabling the identification of divinyl terephthalate, ethyl vinyl terephthalate, and 2-(benzoyloxy)ethyl vinyl terephthalate. A polar×polar (non-orthogonal) column set tailored for the detection of carboxylic acids enhanced the quantification of benzoic acid, 4-vinylbenzoic acid, 4-ethylbenzoic acid, and methylbenzoic acid by up to 6-fold relative to an orthogonal column combination (non-polar×mid-polar). Moreover, pyrolysis variables were systematically evaluated using a Box- Behnken design (BBD), encompassing pyrolysis temperature (500−600 °C), sample weight (50−150 μg), and carrier gas flow rate (100−300 mL min −1 ). Among these, pyrolysis temperature was the only statistically significant factor influencing product yields, ranging from 58.78 to 84.26 wt %. In contrast, neither the sample weight nor the carrier gas flow rate had a significant effect on product yields within the evaluated experimental space. At 600 °C, the major pyrolysis products were benzoic acid (up to 20.20 ± 1.46 wt %) and CO 2 (up to 21.28 ± 1.46 wt %), which can be produced through decarboxylation reactions. These findings underscore the critical importance of selecting appropriate analytical columns for the accurate quantification of heteroatomcontaining products such as carboxylic acids, which may otherwise be underestimated or undetected due to their reactivity with the stationary phase of non-polar and mid-polar columns, as well as other GC components. They also highlight the importance of selecting pyrolysis conditions for investigating the primary decomposition of PET under an isothermal kinetically limited regime.

aromatic compounds↗
DOE OSTI2017

The ν process in the innermost supernova ejecta

The neutrino-induced nucleosynthesis (ν process) in supernova explosions of massive stars of solar metallicity with initial main sequence masses between 13 and 30 M⊙ has been studied with an analytic explosion model using a new extensive set of neutrino-nucleus cross-sections and spectral properties that agree with modern supernova simulations. The production factors for the nuclei 7Li, 11B, 19F, 138La and 180Ta, are still significantly enhanced but do not reproduce the full solar abundances. We study the possible contribution of the innermost supernova eject to the production of the light elements 7Li and 11B with tracer particles based on a 2D supernova simulation of a 12 M⊙ progenitor and conclude, that a contribution exists but is negligible for the total yield for this explosion model.

Sieverding, Andre↗
DOE OSTI2014

High performing phase-based surface plasmon resonance sensing from metallic nanohole arrays

We show the spectral figure-of-merit (FOM) from nanohole arrays can be larger than 1900/RIU by phase-based surface plasmon resonance. By using temporal coupled mode theory, we find the p-s polarization phase jump is the sharpest when both the absorption and radiative decay rates of surface plasmon polaritons are matched, yielding an extremely small spectral differential phase linewidth and thus superior FOM. The result is supported by numerical simulation and experiment. As a demonstration, we show the phase detection outperforms the conventional spectral counterpart significantly by sensing the binding of bovine serum albumin antibodies under identical condition.

77 NANOSCIENCE AND NANOTECHNOLOGY↗