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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Development of a Fast and Accurate PCRTM Radiative Transfer Model in the Solar Spectral Region

A fast and accurate principal component-based radiative transfer model in the solar spectral region (PCRTMSOLAR) has been developed. The algorithm is capable of simulating reflected solar spectra in both clear sky and cloudy atmospheric conditions. Multiple scattering of the solar beam by the multilayer clouds and aerosols are calculated using a discrete ordinate radiative transfer scheme. The PCRTM-SOLAR model can be trained to simulate top-of-atmosphere radiance or reflectance spectra with spectral resolution ranging from 1 cm(exp −1) resolution to a few nanometers. Broadband radiances or reflectance can also be calculated if desired. The current version of the PCRTM-SOLAR covers a spectral range from 300 to 2500 nm. The model is valid for solar zenith angles ranging from 0 to 80 deg, the instrument view zenith angles ranging from 0 to 70 deg, and the relative azimuthal angles ranging from 0 to 360 deg. Depending on the number of spectral channels, the speed of the current version of PCRTM-SOLAR is a few hundred to over one thousand times faster than the medium speed correlated-k option MODTRAN5. The absolute RMS error in channel radiance is smaller than 10(exp −3) mW∕cm)exp 2)∕sr∕cm(exp −1) and the relative error is typically less than 0.2%.

Liu, Xu↗
DOE OSTI2023

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗
NASA NTRS2013

Impact of Radiatively Interactive Dust Aerosols in the NASA GEOS-5 Climate Model: Sensitivity to Dust Particle Shape and Refractive Index

We investigate the radiative effects of dust aerosols in the NASA GEOS-5 atmospheric general circulation model. GEOS-5 is improved with the inclusion of a sectional aerosol and cloud microphysics module, the Community Aerosol and Radiation Model for Atmospheres (CARMA). Into CARMA we introduce treatment of the dust and sea salt aerosol lifecycle, including sources, transport evolution, and sinks. The aerosols are radiatively coupled to GEOS-5, and we perform a series of multi-decade AMIP-style simulations in which dust optical properties (spectral refractive index and particle shape distribution) are varied. Optical properties assuming spherical dust particles are from Mie theory, while those for non-spherical shape distributions are drawn from a recently available database for tri-axial ellipsoids. The climatologies of the various simulations generally compare well to data from the MODIS, MISR, and CALIOP space-based sensors, the ground-based AERONET, and surface measurements of dust deposition and concentration. Focusing on the summertime Saharan dust cycle we show significant variability in our simulations resulting from different choices of dust optical properties. Atmospheric heating due to dust enhances surface winds over important Saharan dust sources, and we find a positive feedback where increased dust absorption leads to increased dust emissions. We further find that increased dust absorption leads to a strengthening of the summertime Hadley cell circulation, increasing dust lofting to higher altitudes and strengthening the African Easterly Jet. This leads to a longer atmospheric residence time, higher altitude, and generally more northward transport of dust in simulations with the most absorbing dust optical properties. We find that particle shape, although important for radiance simulations, is a minor effect compared to choices of refractive index, although total atmospheric forcing is enhanced by greater than 10 percent for simulations incorporating a spheroidal shape distribution versus ellipsoidal or spherical shapes.

radiative forcing↗
NASA NTRS1985

Variability in the high energy gamma ray emission from Cyg X-3 over a two-year period (1983 - 1984) at E 4 x 10(11) eV

Cygnus X-3 is observed to emit gamma rays with energies in excess of 4 x 10 to the 11th power eV during two out of 9 observational categories over an 18 month time span. The emissions are observed at the 0.6 phase of the characteristic 4.8 hr light curve for this binary system. We estimate a peak flux at phase 0.6 of 5 x 10 to the minus 10th power photons cm-2s-1 at a software threshold of 8 x 10 to the 11th power eV for Oct/Nov 1983. A flux for the June 84 effect cannot be reliably calculated at present due to lack of Monte Carlo simulations for the energy range and spectral region. For the other 7 observational categories the observations are consistent with zero source emission. The light curve would appear to be variable on a time scale of a couple of weeks at these categories. Selection of compact images in accordance with Monte Carlo simulations combined with empirical optimization techniques have led to an enriched gamma ray light curve for the Oct/Nov 1983 data. Selection on the basis of shower orientation, however, has not led to any notable enhancement of the gamma ray content. Individual Cherenko images can be reliably sorted on an event by event basis into either proton-induced or photon-induced showers.

Cawley, M. F.↗
DOE OSTI2022

Investigating the Origins of Cyclic Variability in Internal Combustion Engines Using Wall-Resolved Large Eddy Simulations

Modern internal combustion engines (ICE) operate at the ragged edge of stable operation characterized by high cycle-to-cycle variations (CCV). A key scientific challenge for ICE is the understanding, modeling, and control of CCV in engine performance, which can contribute to partial burns, misfire, and knock. The objective of this study is to use high-fidelity numerical simulations to improve the understanding of the causes of CCV. Nek5000, a leading high-order spectral element, open source code, is used to simulate the turbulent flow in the engine combustion chamber. Multicycle, wall-resolved large-eddy simulations (LESs) are performed for the General Motors (GM), Transparent Combustion Chamber (TCC-III) optical engine under motored operating conditions. The mean and root-mean-square (rms) of the in-cylinder flow fields at various piston positions are validated using particle image velocimetry (PIV) measurements during the intake and compression strokes. The large-scale flow structures, including the swirl and tumble flow patterns, are analyzed in detail and the causes for cyclic variabilities in these flow features are explained. The energy distribution across the different scales of the flow are quantified using one-dimensional (1D) energy spectra, and the effect of the tumble breakdown process on the energy distribution is examined. Finally, the insights from this study can help us develop improved engine designs with reduced cyclic variabilities in the in-cylinder flow leading to enhanced engine performance.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2007

Global Aerosol Optical Models and Lookup Tables for the New MODIS Aerosol Retrieval over Land

Since 2000, MODIS has been deriving aerosol properties over land from MODIS observed spectral reflectance, by matching the observed reflectance with that simulated for selected aerosol optical models, aerosol loadings, wavelengths and geometrical conditions (that are contained in a lookup table or 'LUT'). Validation exercises have showed that MODIS tends to under-predict aerosol optical depth (tau) in cases of large tau (tau greater than 1.0), signaling errors in the assumed aerosol optical properties. Using the climatology of almucantur retrievals from the hundreds of global AERONET sunphotometer sites, we found that three spherical-derived models (describing fine-sized dominated aerosol), and one spheroid-derived model (describing coarse-sized dominated aerosol, presumably dust) generally described the range of observed global aerosol properties. The fine dominated models were separated mainly by their single scattering albedo (omega(sub 0)), ranging from non-absorbing aerosol (omega(sub 0) approx. 0.95) in developed urban/industrial regions, to neutrally absorbing aerosol (omega(sub 0) approx.90) in forest fire burning and developing industrial regions, to absorbing aerosol (omega(sub 0) approx. 0.85) in regions of savanna/grassland burning. We determined the dominant model type in each region and season, to create a 1 deg. x 1 deg. grid of assumed aerosol type. We used vector radiative transfer code to create a new LUT, simulating the four aerosol models, in four MODIS channels. Independent AERONET observations of spectral tau agree with the new models, indicating that the new models are suitable for use by the MODIS aerosol retrieval.

Levy, Robert C.↗
NASA NTRS2019

Standard Evaluation of exoplanet Yield for the LUVOIR and HabEx Concept Studies

The HabEx and LUVOIR mission concepts aim to directly image and spectrally characterize potentially habitable exoplanets. We use EXOSIMS to simulate design reference missions with observation scheduling to determine yield of exoplanets detected, spectrally characterized, and orbits determined. EXOSIMS performs dynamically responsive scheduling with realistic mission observing constraints on Monte Carlo universes of synthetic planets around known nearby stars. We use identical astrophysical inputs and the individual observing scenarios of each concept to evaluate a common comparison of the detection and spectral characterization yields of HabEx and LUVOIR. HabEx is evaluated for the 4m hybrid starshade and coronagraph architecture, the 4m coronagraph only architecture, and the 4 m starshade only architecture. LUVOIR is evaluated for the 8 m architecture of their final report. Yield analysis shows that both concepts can directly image and spectrally characterize earth-like planets in the habitable zone and that each concept has complementary strengths.

Keithly, Dean↗
NASA NTRS2019

Simulated Phase-dependent Spectra of Terrestrial Aquaplanets in M Dwarf Systems

Orbital phase-dependent variations in thermal emission and reflected stellar energy spectra can provide meaningful constraints on the climate states of terrestrial extrasolar planets orbiting M dwarf stars. Spatial distributions of water vapor, clouds, and surface ice are controlled by climate. In turn, water, in each of its thermodynamic phases, imposes significant modulations to thermal and reflected planetary spectra. Here we explore these characteristic spectral signals, based on 3D climate simulations of Earth-sized aquaplanets orbiting M dwarf stars near the habitable zone. By using 3D models, we can self-consistently predict surface temperatures and the location ofwater vapor, clouds, and surface ice in the climate system. Habitable zone planets in M dwarf systems are expected to be in synchronous rotation with their host star and thus present distinct differences in emitted and reflected energy fluxes depending on the observed hemisphere. Here we illustrate that icy, temperate, and incipient runaway greenhouse climate states exhibit phase-dependent spectral signals that enable their characterization.

Wolf, E. T.↗
DOE OSTI2024

High-Order Hybrid RANS-LES Study of NACA0012 Wing Sections

We develop hybrid RANS-LES strategies within Nek5000 for application to airfoil sections at small flight configurations. We present a validation and verification study of $k \space – \space \tau$ SST applied to a NACA 0012 wing section in a pure RANS and in a hybrid RANS-LES setup. The study shows good corroboration with existing experimental and numerical datasets. We also analyze some of the observed discrepancies with the experiments by evaluating the side wall “blocking” effect. We demonstrate that for the hybrid turbulence modeling approach a high-order spectral- element discretization converges faster (i.e., with less resolution) than a representative low-order finite-volume-based approach.

42 ENGINEERING↗
DOE OSTI2022

DIGS: deep inference of galaxy spectra with neural posterior estimation

Abstract With the advent of billion-galaxy surveys with complex data, the need of the hour is to efficiently model galaxy spectral energy distributions (SEDs) with robust uncertainty quantification. The combination of simulation-based inference (SBI) and amortized neural posterior estimation (NPE) has been successfully used to analyse simulated and real galaxy photometry both precisely and efficiently. In this work, we utilise this combination and build on existing literature to analyse simulated noisy galaxy spectra. Here, we demonstrate a proof-of-concept study of spectra that is (a) an efficient analysis of galaxy SEDs and inference of galaxy parameters with physically interpretable uncertainties; and (b) amortized calculations of posterior distributions of said galaxy parameters at the modest cost of a few galaxy fits with Markov chain Monte Carlo (MCMC) methods. We utilise the SED generator and inference framework Prospector to generate simulated spectra, and train a dataset of 2 × 10 6 spectra (corresponding to a five-parameter SED model) with NPE. We show that SBI—with its combination of fast and amortized posterior estimations—is capable of inferring accurate galaxy stellar masses and metallicities. Our uncertainty constraints are comparable to or moderately weaker than traditional inverse-modelling with Bayesian MCMC methods (e.g. 0.17 and 0.26 dex in stellar mass and metallicity for a given galaxy, respectively). We also find that our inference framework conducts rapid SED inference (0.9–1.2 × 10 5 galaxy spectra via SBI/NPE at the cost of 1 MCMC-based fit). With this work, we set the stage for further work that focuses of SED fitting of galaxy spectra with SBI, in the era of JWST galaxy survey programs and the wide-field Roman Space Telescope spectroscopic surveys.

spectroscopy↗
NASA NTRS2012

Solar Spectral Irradiance and Climate

Spectrally resolved solar irradiance is recognized as being increasingly important to improving our understanding of the manner in which the Sun influences climate. There is strong empirical evidence linking total solar irradiance to surface temperature trends - even though the Sun has likely made only a small contribution to the last half-century's global temperature anomaly - but the amplitudes cannot be explained by direct solar heating alone. The wavelength and height dependence of solar radiation deposition, for example, ozone absorption in the stratosphere, absorption in the ocean mixed layer, and water vapor absorption in the lower troposphere, contribute to the "top-down" and "bottom-up" mechanisms that have been proposed as possible amplifiers of the solar signal. New observations and models of solar spectral irradiance are needed to study these processes and to quantify their impacts on climate. Some of the most recent observations of solar spectral variability from the mid-ultraviolet to the near-infrared have revealed some unexpected behavior that was not anticipated prior to their measurement, based on an understanding from model reconstructions. The atmospheric response to the observed spectral variability, as quantified in climate model simulations, have revealed similarly surprising and in some cases, conflicting results. This talk will provide an overview on the state of our understanding of the spectrally resolved solar irradiance, its variability over many time scales, potential climate impacts, and finally, a discussion on what is required for improving our understanding of Sun-climate connections, including a look forward to future observations.

Pilewskie, P.↗
DOE OSTI2021

Understanding Discrete Fracture Networks Through Spectral Graph Theory

Discrete Fracture Network models (DFNs) are used to simulate fluid flow and particle transport through fracture networks in low permeability rock. Understanding these processes are essential in many subsurface applications, such as environmental restoration of contaminated fractured media, CO 2 sequestration, detection of low-level nuclear tests, and hydrocarbon extraction. Compared with other models, DFNs allow for incorporation of a wider range of network characteristics but have substantially greater computation cost. These networks can be represented with graphs, allowing the use of graph theory tools to study the networks. I used Python to simulate flow and transport on a range of DFNs and analyzed these networks using methods from network analysis and spectral graph theory. My purpose was to find ways to gain insight about flow and transport on DFNs using these graph representations, bypassing the computationally intensive meshing typically required. My work is still in progress, but I have discovered several interesting trends and patterns that I believe could be useful towards my goal. If I am able to bring these results to fruition, they will aid subsurface geologists in extracting flow and transport information about fracture networks more efficiently.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ground Motion Models (GMMs) Improvements Using Earthquake Simulations on High Performance Computers

A computationally efficient simulation platform was developed that can provide representative synthetic ground motions from crustal earthquakes in the Stable Continental Regions of Central and Eastern US (CEUS), using 3D modeling and high-performance computing. The main objective was to use synthetic ground motion to provide constrains to refinements of exiting ergodic Ground Motion Models (GMMs), for large magnitude earthquakes and near-fault distances, for which these models are less reliable. Physics-based broadband (0-5Hz) ground motion simulations were used to estimate the near-fault ground motion amplitudes and within event and between-event variabilities associated with fault rupture characteristics. As part of a strategy for selecting a reginal velocity model and validation of developed rupture modeling technique, ground motions from the moment magnitude Mw5.0 November 7, 2016, Cushing Oklahoma, and Mw5.8 September 3, 2016, Pawnee Oklahoma earthquakes were simulated. In our simulations we used a 3D regional velocity model that was based on Saikia’s 1D velocity model. Saikia’s model demonstrated better performance in modelling high frequency regional wave propagation for CEUS region. The proposed 3D model includes lateral variations added to the 1D background model using the stochastic scheme of Pitarka and Mellors. Comparisons of the simulations with recordings of both earthquakes demonstrated the reliability of our deterministic simulation approach while emphasizing the importance of including small-scale variability in the regional velocity model needed to reproduce the observed high-frequency wave scattering effects. As part of validation analysis, comparisons with different GMMs for a Mw6.5 earthquake in the CESUS region resulted in a very good match between the simulated and empirical ground motion models. Initial investigations of within-event and between-event ground motion variabilities for Mw6.5 scenario earthquakes on a strike-slip fault, suggest that they are strongly related to spatial slip and slip rate variations, average rupture velocity, rupture area and rupture initiation location. For certain scenarios we found that the ground motion variability observed at near-fault distances (< 5 km) also persists at longer distances. Regardless of the rupture scenario, the simulated ground motion tends to fully saturate at short distances and for all periods. The near-fault saturation has to do with the attenuation of waves propagating along the fault and local rupture radiation pattern that also contribute to stronger ground motion variation at such distances. Analysis of effects of rupture initiation location suggest that the peak ground motion (PGV) and spectral acceleration (SA) can be quite variable due to rupture directivity effects. Such effects are stronger at periods longer than 1s. The effect of the 1D velocity models and surface topography on simulated ground motion were investigated by comparing three component synthetic seismograms computed at selected sites. Effect of surface topography was considered using the ratio between spectral accelerations simulated for two 1D models with flat surface topography and realistic model with surface topography. Overall, the topography slightly amplifies (by ~30%) the ground motion amplitude in the frequency range 1-3Hz. The effect of topography is more visible in the surface and coda waves portion of the seismograms.

58 GEOSCIENCES↗
NASA NTRS1990

Particle injection and acceleration at earth's bow shock - Comparison of upstream and downstream events

The injection and acceleration of thermal solar wind ions at the quasi-parallel earth's bow shock during radial interplanetary magnetic field conditions is investigated. Active Magnetospheric Particle Tracer Explorers/Ion Release Module satellite observations of complete proton spectra, and of heavy ion spectra above 10 keV/Q, made on September 12, 1984 near the nose of the shock, are presented and compared to the predictions of a Monte Carlo shock simulation which includes diffusive shock acceleration. It is found that the spectral observations are in good agreement with the predictions of the simulation when it is assumed that all accelerated ions originate in the solar wind and are injected into the acceleration mechanism by thermal leakage from the downstream plasma. The efficiency, which is determined directly from the downstream observations, is high, with at least 15 percent of the solar wind energy flux going into accelerated particles. The comparisons allow constraints to be placed on the rigidity dependence of the scattering mean free path and suggest that the upstream solar wind must be slowed substantially by backstreaming accelerated ions prior to undergoing a sharp transition in the viscous subshock.

Ellison, Donald C.↗
DOE OSTI2021

Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy

To resolve the fleeting structures of lanthanide Ln 3+ aqua ions in solution, we (i) performed the first ab initio molecular dynamics (AIMD) simulations of the entire series of Ln 3+ aqua ions in explicit water solvent using pseudopotentials and basis sets recently optimized for lanthanides and (ii) measured the symmetry of the hydrating waters about Ln 3+ ions (Nd 3+ , Dy 3+ , Er 3+ , Lu 3+ ) for the first time with extended X-ray absorption fine structure (EXAFS). EXAFS spectra were measured experimentally and generated from AIMD trajectories to directly compare simulation, which concurrently considers the electronic structure and the atomic dynamics in solution, with experiment. In this study, we performed a comprehensive evaluation of EXAFS multiple-scattering analysis (up to 6.5 Å) to measure Ln–O distances and angular correlations (i.e., symmetry) and elucidate the molecular geometry of the first hydration shell. This evaluation, in combination with symmetry-dependent L 3 - and L 1 -edge spectral analysis, shows that the AIMD simulations remarkably reproduces the experimental EXAFS data. The error in the predicted Ln–O distances is less than 0.07 Å for the later lanthanides, while we observed excellent agreement with predicted distances within experimental uncertainty for the early lanthanides. Our analysis revealed a dynamic, symmetrically disordered first coordination shell, which does not conform to a single molecular geometry for most lanthanides. This work sheds critical light on the highly elusive coordination geometry of the Ln 3+ aqua ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2024

Investigating Sulfur-Rich Mercury Analogs Exposed to Simulated Micrometeoroid Bombardment in the Laboratory

Space weathering (SW) continually alters the spectral, microstructural, and chemical characteristics of the surface of airless bodies across the solar system. The effects of SW vary depending on the heliocentric distance and the initial composition of the target surface. While SW on the Moon and S-type asteroids is well documented, our understanding of how this process affects Mercury is at an early stage. Mercury’s interplanetary environment is harsh, with the surface of the planet experiencing an intense solar wind flux as well as a higher flux and velocity of micrometeoroid impactors compared to the Moon and S-type asteroids. In addition, Mercury is also a geochemical endmember, with a surface composition low in Fe (<2 wt.%) and enriched in volatile components, such as sulfur (up to 4 wt.% in the low reflectance material (LRM)). These volatile components are thought to play a major role in the formation of hollows via their sublimation. Sulfur has been hypothesized to occur at the surface of Mercury as sulfide minerals (MgS, CaS) based on its correlation with Mg and Ca in remote sensing data. However, recent observations of chaotic terrains in the north polar area of Mercury and of glacier-like features at lower latitudes indicated that octasulfur (S 8 , elemental sulfur) is another likely constituent of a volatile-rich layer in Mercury’s crust. Its behavior on Mercury may result in a complex cycle of enrichment and depletion. While S is often depleted on small body surfaces, Mercury’s gravity could result in ejected S subsequently returning to the surface and coating regolith grains. Further, the reaction of reduced S-rich gas with glasses of a Mercury-like composition also produced S-rich coatings. However, the precise behavior and evolution of S-rich species exposed to the harsh SW on Mercury remains poorly understood and needs to be further investigated in the laboratory. Here, we present the results of our analyses of the spectral, microstructural, and chemical characteristics of S-rich Mercury analogs irradiated by pulsed laser to simulate the short duration, high temperature events associated with micrometeoroid impacts.

N Bott↗