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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A sparse Gaussian sigmoid basis function approximation of hyperspectral data for detection of solids

We define a new characterization of emissivity and reflectance curves for compositional exploitation of hyperspectral data. Here, our method decomposes each spectrum into a sparse set of Gaussian sigmoid components using penalized regression. Detection is based on the combination of Gaussian sigmoid components unique to a target material. Focusing on the presence of spectral upslopes and downslopes rather than spectral correlations makes detection more robust to both target variation and spectral variability from atmosphere and background encountered during the collection process. We present simulation studies that demonstrate the potential to reduce false positive rates without compromising sensitivity. Characterization of long–wave infrared (LWIR) experimental data validates our method using minerals of different particle sizes, measurement angles, and collection conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation process and correctly calculating the relative free energies of different polymorphs. Here, we demonstrate, for the prototypical case of urea nucleation from the melt, how one can learn such a one-dimensional reaction coordinate as a function of prespecified order parameters and use it to perform efficient biased all-atom molecular dynamics simulations. The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the “spectral gap optimization of order parameters (SGOOP)” approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased using well-tempered metadynamics simulations. The reaction coordinate gives insights into the role played by different structural and thermodynamics order parameters, and the biased simulations obtain accurate relative free energies for different polymorphs. This includes an accurate prediction of the approximate pressure at which urea undergoes a phase transition and one of the metastable polymorphs becomes the most stable conformation. Here, we believe the ideas demonstrated in this work will facilitate efficient sampling of nucleation in complex, generic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

TPSAS-NF1676L-20351-DND

Characterization of atmospheric variability is crucial to the design of the Entry, Descent, and Landing (EDL) activities at Mars. The distribution of dust in the Martian atmosphere has a significant impact on the atmospheric structure and variability. Information obtained through reconstruction of EDL data from past missions can be used in studying the performance of a model used in preflight atmospheric characterization for future missions. We use the Mars Weather Research and Forecasting (MarsWRF) General Circulation Model to simulate the atmospheric temperature during the landing time periods of Mars Exploration Rovers MER-A and MER-B in 2004. The multi-scale capability of MarsWRF is useful for conducting high- resolution nested simulation centered at the landing site. This version of MarsWRF includes a high spectral accuracy k-distribution radiative transfer model. We use the IR dust opacity profile data from the Thermal Emission spectrometer (TES) limb scan data as well as the TES Nadir data to prescribe the dust opacity distribution. Data from MY 26, which corresponds to the year of MER landing, and data from a climatology based on the median of 4 years (MY24 to MY27) of TES data are used. Model temperature profiles are compared with the reconstructions from EDL data and TES observations. Sensitivity of the model simulation to variations in the input opacity data are shown.

Murali Natarajan↗
DOE OSTI2013

ON THE IMPORTANCE OF THE EQUATION OF STATE FOR THE NEUTRINO-DRIVEN SUPERNOVA EXPLOSION MECHANISM

By implementing the widely used equations of state (EOS) from Lattimer and Swesty (LS) and H. Shen et al. (SHEN) in core-collapse supernova simulations, we explore possible impacts of these EOS on the post-bounce dynamics prior to the onset of neutrino-driven explosions. Our spherically symmetric (1D) and axially symmetric (2D) models are based on neutrino radiation hydrodynamics including spectral transport, which is solved by the isotropic diffusion source approximation. We confirm that in 1D simulations neutrino-driven explosions cannot be obtained for any of the employed EOS. Impacts of the EOS on the post-bounce hydrodynamics are more clearly visible in 2D simulations. In 2D models of a 15 M {sub Sun} progenitor using the LS EOS, the stalled bounce shock expands to increasingly larger radii, which is not the case when using the SHEN EOS. Keeping in mind that the omission of the energy drain by heavy-lepton neutrinos in the present scheme could facilitate explosions, we find that 2D models of an 11.2 M {sub Sun} progenitor produce neutrino-driven explosions for all the EOS under investigation. Models using the LS EOS are slightly more energetic compared with those with the SHEN EOS. The more efficient neutrino heating in the LS models coincides with a higher electron antineutrino luminosity and a larger mass that is enclosed within the gain region. The models based on the LS EOS also show a more vigorous and aspherical downflow of accreting matter to the surface of the protoneutron star (PNS). The accretion pattern is essential for the production and strength of outgoing pressure waves, which can push in turn the shock to larger radii and provide more favorable conditions for the explosion. Based on our models, we investigate several diagnostic indicators of the explosion that have been suggested in the literature, e.g., the amplitude of the standing accretion shock instability mode, the mass-weighted average entropy in the gain region, the PNS radius, the antesonic condition, the ratio of advection and heating timescales, the neutrino heating efficiency, and the growth parameter of convection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Observing Exoplanets with High Dispersion Coronagraphy. I. The Scientific Potential of Current and Next-generation Large Ground and Space Telescopes

Direct imaging of exoplanets presents a formidable technical challenge owing to the small angular separation and high contrast between exoplanets and their host stars. High Dispersion Coronagraphy (HDC) is a pathway to achieve unprecedented sensitivity to Earth-like planets in the habitable zone. Here, we present a framework to simulate HDC observations and data analyses. The goal of these simulations is to perform a detailed analysis of the trade-off between raw star light suppression and spectral resolution for various instrument configurations, target types, and science cases. We predict the performance of an HDC instrument at Keck observatory for characterizing directly imaged gas-giant planets in near-infrared bands. We also simulate HDC observations of an Earth-like planet using next-generation ground-based (TMT) and spaced-base telescopes (HabEx and LUVOIR). We conclude that ground-based ELTs are more suitable for HDC observations of an Earth-like planet than future space-based missions owing to the considerable difference in collecting area. For ground-based telescopes, HDC observations can detect an Earth-like planet in the habitable zone around an M-dwarf star at 10{sup −4} star light suppression level. Compared to the 10{sup −7} planet/star contrast, HDC relaxes the star light suppression requirement by a factor of 10{sup 3}. For space-based telescopes, detector noise will be a major limitation at spectral resolutions higher than 10{sup 4}. Considering detector noise and speckle chromatic noise, R = 400 (1600) is the optimal spectral resolutions for HabEx (LUVOIR). The corresponding star light suppression requirement to detect a planet with planet/star contrast = 6.1×10{sup −11} is relaxed by a factor of 10 (100) for HabEx (LUVOIR).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Modeling the Electronic Absorption Spectra of the Indocarbocyanine Cy3

Accurate modeling of optical spectra requires careful treatment of the molecular structures and vibronic, environmental, and thermal contributions. The accuracy of the computational methods used to simulate absorption spectra is limited by their ability to account for all the factors that affect the spectral shapes and energetics. The ensemble-based approaches are widely used to model the absorption spectra of molecules in the condensed-phase, and their performance is system dependent. The Franck–Condon approach is suitable for simulating high resolution spectra of rigid systems, and its accuracy is limited mainly by the harmonic approximation. In this work, the absorption spectrum of the widely used cyanine Cy3 is simulated using the ensemble approach via classical and quantum sampling, as well as, the Franck–Condon approach. The factors limiting the ensemble approaches, including the sampling and force field effects, are tested, while the vertical and adiabatic harmonic approximations of the Franck–Condon approach are also systematically examined. Our results show that all the vertical methods, including the ensemble approach, are not suitable to model the absorption spectrum of Cy3, and recommend the adiabatic methods as suitable approaches for the modeling of spectra with strong vibronic contributions. We find that the thermal effects, the low frequency modes, and the simultaneous vibrational excitations have prominent contributions to the Cy3 spectrum. The inclusion of the solvent stabilizes the energetics significantly, while its negligible effect on the spectral shapes aligns well with the experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2023

The Community Radiative Transfer Model (CRTM): Community-Focused Collaborative Model Development Accelerating Research to Operations

The Joint Center for Satellite Data Assimilation (JCSDA) Community Radiative Transfer Model (CRTM) is a fast, 1-D radiative transfer model used in numerical weather prediction, calibration/validation, etc. across multiple federal agencies and universities. The key benefit of the CRTM is that it is a satellite simulator. It provides a highly accurate representation of satellite radiances by using the specific sensor response functions convolved with a line-by-line radiative transfer model (LBLRTM). CRTM covers the spectral ranges consistent with all present operational and most research satellites, from visible to microwave. The capability to simulate ultraviolet radiances and support space-based radar sensors is being added over the next two years in CRTM Version 3.0. In addition to simulated radiances, the CRTM also provides Jacobian outputs needed to interpret satellite observations for numerical weather prediction. The Jacobian estimates how changes in geophysical parameters affect simulated measurements from satellite sensors. Using the Jacobian in modeling and weather prediction improves the accuracy and efficiency of data analysis, leading to better weather predictions. The CRTM model's success and growth depend on community contributions and evaluation. To facilitate this, we have made the CRTM highly accessible through modular programming, clear documentation and tutorials, public domain licensing, unfettered public access via Github, and a clear path to operational implementation for innovative research. We encourage and welcome contributions from the community to help us continue to improve the CRTM.

Benjamin T Johnson↗
DOE OSTI2014

SPECTRUM-DRIVEN PLANETARY DEGLACIATION DUE TO INCREASES IN STELLAR LUMINOSITY

Distant planets in globally ice-covered, ''snowball'', states may depend on increases in their host stars' luminosity to become hospitable for surface life. Using a general circulation model, we simulated the equilibrium climate response of a planet to a range of instellations from an F-, G-, or M-dwarf star. The range of instellation that permits both complete ice cover and at least partially ice-free climate states is a measure of the climate hysteresis that a planet can exhibit. An ice-covered planet with high climate hysteresis would show a higher resistance to the initial loss of surface ice coverage with increases in instellation, and abrupt, extreme ice loss once deglaciation begins. Our simulations indicate that the climate hysteresis depends sensitively on the host star spectral energy distribution. Under fixed CO{sub 2} conditions, a planet orbiting an M-dwarf star exhibits a smaller climate hysteresis, requiring smaller instellation to initiate deglaciation than planets orbiting hotter, brighter stars. This is due to the higher absorption of near-infrared radiation by ice on the surfaces and greenhouse gases and clouds in the atmosphere of an M-dwarf planet. Increases in atmospheric CO{sub 2} further lower the climate hysteresis, as M-dwarf snowball planets exhibit a larger radiative response than G-dwarf snowball planets for the same increase in CO{sub 2}. For a smaller hysteresis, planets near the outer edge of the habitable zone will thaw earlier in their evolutionary history, and will experience a less abrupt transition out of global ice cover.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Error modeling of precision orientation sensors in a fixed base simulation

Models of noise and dynamic characteristics of gyro and autocollimator for very small signal levels are presented. Measurements were evaluated using spectral techniques for identifying noise from base motion. The experiment was constructed to measure the precession, due to relativistic effects, of an extremely precise earth-orbiting gyroscope. The design goal for nonrelativistic gyro drift is 0.001 arcsec per year. An analogous fixed base simulator was used in developing methods of instrument error modeling and performance evaluation applicable to the relativity experiment sensors and other precision pointing instruments. Analysis of autocollimator spectra uncovered the presence of a platform gimbal resonance. The source of resonance was isolated to gimbal bearing elastic restraint properties most apparent at very small levels of motion. A model of these properties which include both elastic and coulomb friction characteristics is discussed, and a describing function developed.

Klinger, D. L.↗
DOE OSTI2016

OBSERVATIONS AND SIMULATIONS OF THE Na i D{sub 1} LINE PROFILES IN AN M-CLASS SOLAR FLARE

We study the temporal evolution of the Na i D{sub 1} line profiles in the M3.9 flare SOL2014-06-11T21:03 UT, using observations at high spectral resolution obtained with the Interferometric Bidimensional Spectrometer instrument on the Dunn Solar Telescope combined with radiative hydrodynamic simulations. Our results show a significant increase in the intensities of the line core and wings during the flare. The analysis of the line profiles from the flare ribbons reveals that the Na i D{sub 1} line has a central reversal with excess emission in the blue wing (blue asymmetry). We combine RADYN and RH simulations to synthesize Na i D{sub 1} line profiles of the flaring atmosphere and find good agreement with the observations. Heating with a beam of electrons modifies the radiation field in the flaring atmosphere and excites electrons from the ground state 3s {sup 2}S to the first excited state 3p {sup 2}P, which in turn modifies the relative population of the two states. The change in temperature and the population density of the energy states make the sodium line profile revert from absorption into emission. Furthermore, the rapid changes in temperature break the pressure balance between the different layers of the lower atmosphere, generating upflow/downflow patterns. Analysis of the simulated spectra reveals that the asymmetries of the Na i D{sub 1} flare profile are produced by the velocity gradients in the lower solar atmosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Evaluation of the CAM6 Climate Model Using Cloud Observations at McMurdo Station, Antarctica

A comparative analysis between observational data from McMurdo Station, Antarctica and the Community Atmosphere Model version 6 (CAM6) simulation is performed focusing on cloud characteristics and their thermodynamic conditions. Ka-band Zenith Radar (KAZR) and High Spectral Resolution Lidar (HSRL) retrievals are used as the basis of cloud fraction and cloud phase identifications. Radiosondes released at 12-hour increments provide atmospheric profiles for evaluating the simulated thermodynamic conditions. Our findings show that the CAM6 simulation consistently overestimates (underestimates) cloud fraction above (below) 3 km in four seasons of a year. Normalized by total in-cloud samples, ice and mixed phase occurrence frequencies are underestimated and liquid phase frequency is overestimated by the model at cloud fractions above 0.6, while at cloud fractions below 0.6 ice phase frequency is overestimated and liquid-containing phase frequency is underestimated by the model. The cloud fraction biases are closely associated with concurrent biases in relative humidity (RH), i.e., high (low) RH biases above (below) 2 km. Frequencies of correctly simulating ice and liquid-containing phase increase when the absolute biases of RH decrease. Cloud fraction biases also show a positive correlation with RH biases. Water vapor mixing ratio biases are the primary contributor to RH biases, and hence, likely a key factor controlling the cloud biases. Finally, this diagnosis of the evident shortfalls of representations of cloud characteristics in CAM6 simulation at McMurdo Station brings new insight in improving the governing model physics therein.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Simulations of bypass transition for spatially evolving disturbances

The spatial evolution of disturbances in plane Poiseuille flow and zero pressure gradient boundary layer flow is considered. For disturbances governed by the linearized equations, potential for significant transient growth of the amplitude is demonstrated. The maximum amplification occurs for disturbances with zero or near zero frequencies. Spatial numerical simulations of the transition scenario involving a pair of oblique waves has been conducted for both flows. A fully spectral solver using a simple but efficient fringe region technique allowed the flows to be computed with high resolution into the fully turbulent domain. A modal decomposition of the simulation results indicates that non-linear excitation of the transient growth is responsible for the rapid emergence of low-frequency structures. Physically, this corresponds to streaky flow structures, as seen from the results of a numerical amplitude expansion. Thus, this spatial transition scenario has been found to be similar to the corresponding temporal one. In the boundary layer simulations the streaks are seen to break down from what appears to be a secondary instability.

Lundbladh, A.↗
DOE OSTI2015

A Petascale Non-Hydrostatic Atmospheric Dynamical Core in the HOMME Framework

The High-Order Method Modeling Environment (HOMME) is a framework for building scalable, conserva- tive atmospheric models for climate simulation and general atmospheric-modeling applications. Its spatial discretizations are based on Spectral-Element (SE) and Discontinuous Galerkin (DG) methods. These are local methods employing high-order accurate spectral basis-functions that have been shown to perform well on massively parallel supercomputers at any resolution and scale particularly well at high resolutions. HOMME provides the framework upon which the CAM-SE community atmosphere model dynamical-core is constructed. In its current incarnation, CAM-SE employs the hydrostatic primitive-equations (PE) of motion, which limits its resolution to simulations coarser than 0.1 per grid cell. The primary objective of this project is to remove this resolution limitation by providing HOMME with the capabilities needed to build nonhydrostatic models that solve the compressible Euler/Navier-Stokes equations.

58 GEOSCIENCES↗
DOE OSTI2021

Accurate and confident prediction of electron beam longitudinal properties using spectral virtual diagnostics

Abstract Longitudinal phase space (LPS) provides a critical information about electron beam dynamics for various scientific applications. For example, it can give insight into the high-brightness X-ray radiation from a free electron laser. Existing diagnostics are invasive, and often times cannot operate at the required resolution. In this work we present a machine learning-based Virtual Diagnostic (VD) tool to accurately predict the LPS for every shot using spectral information collected non-destructively from the radiation of relativistic electron beam. We demonstrate the tool’s accuracy for three different case studies with experimental or simulated data. For each case, we introduce a method to increase the confidence in the VD tool. We anticipate that spectral VD would improve the setup and understanding of experimental configurations at DOE’s user facilities as well as data sorting and analysis. The spectral VD can provide confident knowledge of the longitudinal bunch properties at the next generation of high-repetition rate linear accelerators while reducing the load on data storage, readout and streaming requirements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Direct spectral measurements of midinfrared radiation from a laser wakefield accelerator

The formation of plasma waves during laser wakefield acceleration (LWFA) produces time-dependent frequency shifts in the driving laser pulse, extending its spectral content to the infrared. We present direct spectral measurements of multi-mJ infrared pulses from an LWFA. Experimental beam profile measurements and three-dimensional particle-in-cell simulations suggest high focusability of these pulses. Further, particle-in-cell simulations demonstrate that the measurement of side-scattered infrared radiation may serve as a diagnostic of plasma waves and the efficiency of spectral broadening during LWFA.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

FAR-IR/SUBMILLIMETER SPECTROSCOPIC COSMOLOGICAL SURVEYS: PREDICTIONS OF INFRARED LINE LUMINOSITY FUNCTIONS FOR z < 4 GALAXIES

Star formation and accretion onto supermassive black holes in the nuclei of galaxies are the two most energetic processes in the universe, producing the bulk of the observed emission throughout its history. We simulated the luminosity functions of star-forming and active galaxies for spectral lines that are thought to be good spectroscopic tracers of either phenomenon, as a function of redshift. We focused on the infrared (IR) and submillimeter domains, where the effects of dust obscuration are minimal. Using three different and independent theoretical models for galaxy formation and evolution, constrained by multi-wavelength luminosity functions, we computed the number of star-forming and active galaxies per IR luminosity and redshift bin. We converted the continuum luminosity counts into spectral line counts using relationships that we calibrated on mid- and far-IR spectroscopic surveys of galaxies in the local universe. Our results demonstrate that future facilities optimized for survey-mode observations, i.e., the Space Infrared telescope for Cosmology and Astrophysics and the Cerro Chajnantor Atacama Telescope, will be able to observe thousands of z > 1 galaxies in key fine-structure lines, e.g., [Si II], [O I], [O III], [C II], in a half-square-degree survey, with 1 hr integration time per field of view. Fainter lines such as [O IV], [Ne V], and H{sub 2} (0-0)S1 will be observed in several tens of bright galaxies at 1 < z < 2, while diagnostic diagrams of active nucleus versus star formation activity will be feasible even for normal z {approx} 1 galaxies. We discuss the new parameter space that these future telescopes will cover and that strongly motivates their construction.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

EAGLES Liquid Cloud Testbed Large Eddy Simulation Library (v2)

This library consists of large eddy simulation (LES) model output using the PINACLES codebase coupled to the Hebrew University Fast Spectral Bin Microphysics scheme representing shallow, liquid phase clouds from a range of global liquid cloud testbed regions as well as some well known LES model intercomparison cases. This data is particularly suitable for examining microphysical modeling assumptions in coarser-scale models, and was used for this purpose in the work "“Evaluation of Autoconversion Representation in E3SM.v2 using an Ensemble of Large-Eddy Simulations of Low-Level Warm Clouds” by M. Ovchinnikov, P.-L. Ma, C. M. Kaul, K. G. Pressel, M. Huang, J. Shpund, and S. Tang

Kaul, Colleen M↗