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NASA NTRS1979

A structural model of the adaptive human pilot

A compensatory tracking model of the human pilot is offered which attempts to provide a more realistic representation of the human's signal processing structure than that which is exhibited by pilot models currently in use. Two features of the model distinguish it from other representations of the human pilot. First, proprioceptive information from the control stick or manipulator constitutes one of the major feedback paths in the model, providing feedback of vehicle output rate due to control activity. Implicit in this feedback loop is a model of the vehicle dynamics which is valid in and beyond the region of crossover. Second, error-rate information is continuously derived and independently but intermittently controlled. An output injected remnant model is offered and qualitatively justified on the basis of providing a measure of the effect of inaccuracies such as time variations in the pilot's internal model of the controlled element dynamics. The data from experimental tracking tasks involving five different controlled element dynamics and one nonideal viewing condition were matched with model generated describing functions and remnant power spectral densities.

Hess, R. A.↗

DOE OSTI2026

Infrared-enhanced Photometric Redshifts for the Dark Energy Survey Y6 Gold catalogue

The Dark Energy Survey (DES) provides optical data across 5000 square degrees of the southern sky, enabling a broad range of extragalactic and cosmological studies. Combining DES data with infrared surveys offers the opportunity to improve its photometric redshift (photo-z) estimates. We aim to investigate improvements in photometric redshift estimation achieved by combining DES optical data with infrared measurements from the VISTA Hemisphere Survey (VHS) and the Wide-field Infrared Survey Explorer (WISE), and release an updated version of the catalogue. We performed a positional sky cross-match between the DES Y6 Gold catalogue matched to a spectroscopic dataset, the 2013 AllWISE Data Release, and VHS Data Release 5, in order to test these improvements using the Directional Neighbourhood Fitting (DNF) algorithm (Y6 Gold catalogue reference estimator). We additionally matched it to the unWISE catalogue to verify the performance against this deeper dataset. Adding infrared data reduces all the metrics (scatter, bias and outlier fraction) in photo-z estimates, particularly at higher redshifts in comparison with only using optical data from DES. The obtained results are globally better for the DES+WISE sample, with improvements that are statistically significant. On the other hand, the addition of the VHS bands to available depth is only marginal. The combined use of DES and WISE W1 and W2 data improves the photometric redshift metrics analysed here. The addition of VHS data at the DES and VHS depths explored here does not provide any further improvement at z less than 1.5, indicating that, under these constraints, WISE data may already capture the key infrared features and depth needed for accurate photo-z estimation. In addition, low signal-to-noise (less than 10) infrared data does not contribute to any improvement beyond the DES optical dataset.

Puebla, M. M. [Madrid U.; Madrid, CIEMAT]↗

DOE OSTI2021

PSpecteR: A User-Friendly and Interactive Application for Visualizing Top-Down and Bottom-Up Proteomics Data in R

Visual examination of mass spectrometry data is necessary to assess data quality and to facilitate data exploration. Graphics provide the means to evaluate spectral properties, test alternative peptide/protein sequence matches, prepare annotated spectra for publication, and fine-tune parameters during wet lab procedures. Visual inspection of MS data is hindered by proprietary proteomics visualization software designed for particular workflows and academic software that lack visualization tools. We built PSpecteR, an open-source and interactive R Shiny web application to address these issues, with support for several steps of proteomics data processing, including: reading various mass spectrometry files, running open-source database search tools, labelling spectra with fragmentation patterns, testing post-translational modifications, plotting where identified fragments map to reference sequences, and visualizing algorithmic output and metadata. All figures, tables, and spectra are exportable within one easy-to-use graphical user interface. Our current software provides a flexible and modern R framework to support fast implementation of additional features. The open source code is readily available (https://github.com/EMSL-Computing/PSpecteR), and a PSpecteR Docker container (https://hub.docker.com/r/emslcomputing) is available for easy local installation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1998

Hubble Space Telescope Eclipse Observations of the Nova Like Cataclysmic Variable UX Ursae Majoris

We present and analyze Hubble Space Telescope observations of the eclipsing nova-like cataclysmic variable UX UMa obtained with the Faint Object Spectrograph. Two eclipses each were observed with the G160L grating (covering the ultraviolet waveband) in 1994 August and with the PRISM (covering the near-ultraviolet to near-infrared) in November of the same year. The system was about 50% brighter in November than in August, which, if due to a change in the accretion rate, indicates a fairly substantial increase in Mass accretion by about 50%. The eclipse light curves are qualitatively consistent with the gradual occultation of an accretion disk with a radially decreasing temperature distribution. The light curves also exhibit asymmetries about mideclipse that are likely due to a bright spot at the disk edge. Bright-spot spectra have been constructed by differencing the mean spectra observed at pre- and posteclipse orbital phases. These difference spectra contain ultraviolet absorption lines and show the Balmer jump in emission. This suggests that part of the bright spot may be optically thin in the continuum and vertically extended enough to veil the inner disk and/or the outflow from UX UMa in some spectral lines. Model disk spectra constructed as ensembles of stellar atmospheres provide poor descriptions of the observed posteclipse spectra, despite the fact that UX UMa's light should be dominated by the disk at this time. Suitably scaled single temperature model stellar atmospheres with T(sub eff) approximately equals 12,500-14,500 K actually provide a better match to both the ultraviolet and optical posteclipse spectra. Evidently, great care must be taken in attempts to derive accretion rates from comparisons of disk models to observations. One way to reconcile disk models with the observed posteclipse spectra is to postulate the presence of a significant amount of optically thin material in the system. Such an optically thin component might be associated with the transition region ("chromosphere") between the disk photosphere and the fast wind from the system whose presence has been suggested by Knigge and Drew. In any event, the wind/ chromosphere is likely to be the region in which many, if not most, of the UV lines are formed. This is clear from the plethora of emission lines that appear in the mideclipse spectra, some of which appear as absorption features in spectra taken at out-of-eclipse orbital phases.

Knigge, Christian↗

NASA NTRSDate not supplied

Automated Tracking of Shallow Maritime Clouds on Geostationary Imagery to Extract Lifecycle Characteristics

Shallow moist convection is ubiquitous throughout the tropics and represents a key player in boundary layer processes. Satellites have provided many statistics on shallow clouds, such as size, structure, and geographical coverage, from static views of recurring cloud fields. But determining why certain cloud features appear and persist for different periods requires a time-evolving view of their behaviors. Geostationary satellites provide a unique opportunity to follow the time evolution of individual convective features, given their enhanced spatial and temporal sampling. A cloud-tracking tool was developed to identify properties of cloud lifecycle from the NASA Cloud, Aerosol, and Monsoon Processes Philippines Experiment (CAMP2EX) field campaign of 2019. The mission conducted intensive sampling of shallow cumulus in the West Pacific Ocean, in tandem with Rapid Scan imagery from the Advanced Himawari Imager (AHI) on the Japan Meteorological Agency’s (JMA) Himawari-8 satellite. Shallow cumulus was segmented according to thresholds in 0.5-km visible reflectance and with blurring techniques. Despite being limited to daytime hours, the segmentations yielded the best resolution possible for capturing cloud initiation and decay. The tracking procedure is based on a computer vision package that includes Kalman filters for motion prediction, object overlap search, and the Hungarian (or Kuhn-Munkres) matching algorithm for track designation. AHI radiances available within the tracked cloud boundaries are assembled to form individual spectral histories. The resulting catalog provides thousands of cloud histories for domains measuring only a few degrees in latitude and longitude. We present an overview of the cloud-tracking tool, strategies to identify development stages from cloud tracks, and preliminary results that document cumulus lifecycle properties from satellite. The application of AHI 0.5-km reflectance has both strengths and limitations when attempting to track lifecycles of the smallest resolvable clouds. We show that by aggregating cloud tracks from a few case studies of CAMP2EX, we can discern differences in cloud lifetime and development according to ensembles selected from areas of interest. The results demonstrate an ability to quantify lifetimes and assess rates of change in cloud characteristics that are likely controlled by the surrounding environment and meteorology.

Cloud Tracking↗

DOE OSTI2021

Open Data and Deep Semantic Segmentation for Automated Extraction of Building Footprints

Advances in machine learning and computer vision, combined with increased access to unstructured data (e.g., images and text), have created an opportunity for automated extraction of building characteristics, cost-effectively, and at scale. These characteristics are relevant to a variety of urban and energy applications, yet are time consuming and costly to acquire with today’s manual methods. Several recent research studies have shown that in comparison to more traditional methods that are based on features engineering approach, an end-to-end learning approach based on deep learning algorithms significantly improved the accuracy of automatic building footprint extraction from remote sensing images. However, these studies used limited benchmark datasets that have been carefully curated and labeled. How the accuracy of these deep learning-based approach holds when using less curated training data has not received enough attention. The aim of this work is to leverage the openly available data to automatically generate a larger training dataset with more variability in term of regions and type of cities, which can be used to build more accurate deep learning models. In contrast to most benchmark datasets, the gathered data have not been manually curated. Thus, the training dataset is not perfectly clean in terms of remote sensing images exactly matching the ground truth building’s foot-print. A workflow that includes data pre-processing, deep learning semantic segmentation modeling, and results post-processing is introduced and applied to a dataset that include remote sensing images from 15 cities and five counties from various region of the USA, which include 8,607,677 buildings. The accuracy of the proposed approach was measured on an out of sample testing dataset corresponding to 364,000 buildings from three USA cities. The results favorably compared to those obtained from Microsoft’s recently released US building footprint dataset.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Automated Tracking of Shallow Maritime Clouds on Geostationary Imagery to Extract Lifecycle Characteristics

Shallow moist convection is ubiquitous throughout the tropics and represents a key player in boundary layer processes. Satellites have provided valuable insight on shallow clouds, such as size, structure, and geographical coverage, from static views of recurring cloud fields. But determining why certain cloud features appear and persist for different periods requires a time-evolving view of their behaviors. Geostationary satellites provide a unique opportunity to follow the time evolution of individual convective features, given their enhanced spatial and temporal sampling. A cloud-tracking tool was developed to identify properties of cloud lifecycle from the NASA Cloud, Aerosol, and Monsoon Processes Philippines Experiment (CAMP2EX) field campaign of 2019. The mission conducted intensive sampling of shallow cumulus in the West Pacific Ocean, in tandem with Rapid Scan imagery from the Advanced Himawari Imager (AHI) on the Japan Meteorological Agency’s (JMA) Himawari-8 satellite. Shallow cumulus were segmented according to thresholds in 0.5-km visible reflectance and with blurring techniques. Despite being limited to daytime hours, the segmentations yielded the best resolution available for capturing cloud initiation, growth, and decay. The tracking procedure is based on a computer vision package that includes Kalman filters for motion prediction, object overlap search, and the Hungarian (or Kuhn-Munkres) matching algorithm for track designation. AHI radiances available within the tracked cloud boundaries are assembled to form individual spectral histories. The resulting catalog provides thousands of cloud histories for domains measuring only a few degrees in latitude and longitude. We present an overview of the cloud-tracking tool and its results for cloud fields sampled throughout CAMP2EX by the airborne P-3. Cloud tracks were selected from about 10 flights to form ensembles, specific groups of tracks occurring in a region with airborne sampling. Cloud lifecycle properties, including duration and maximum area, are calculated for all ensemble members, and analyzed for cloud behavior and P-3 coincidences. By following this strategy, we quantitatively assess the degree of airborne sampling for specific cloud classes defined by the lifecycle calculations. We can summarize which cloud classes had more sampling, the stage of development during sampling, and general differences in character (e.g., isolated congestus vs. cold-pool producer).

Cloud Tracking↗

NASA NTRS1989

A spectral difference between silicates in Comet Halley and interstellar silicates

The authors obtained an intermediate resolution (1 percent) spectrum of the 8 to 13 micron region in Comet Halley which shows a prominent silicate emission feature with structure not observed before in other comets or in interstellar silicates. They confirm the presence of a strong 11.3 micron peak reported by Bregman et al. (1987) and find evidence for additional structure in the band. The 11.3 micron peak represents the main difference between the Halley Spectrum and that of Comet Kohoutek. The Kohoutek Spectrum is similar to that of the circumstellar shell around mu Ceph. Based on a comparison with the spectra of Interplanetary Dust Particles (Sandford and Walker 1985), most of which are believed to be of cometary origin, the authors attribute the 11.3 micron peak to small crystalline olivine particles, although other minerals cannot be ruled out. Their interpretation is supported by the airborne observation of four emission peaks near 24, 28, 35 and 45 microns which can also be matched with iron-magnesium silicates including crystalline olivine. Other types of silicates (such as hydrated or amorphous) are necessary to explain the width and the 9.7 micron peak of the emission observed in Comet Halley.

Campins, Humberto↗

NASA NTRS2001

Orbital, Rotational and Climatic Interactions: Energy Dissipation and Angular Momentum Exchange in the Earth-Moon System

A numerical ocean tide model has been developed and tested using highly accurate TOPEX/Poseidon (T/P) tidal solutions. The hydrodynamic model is based on time stepping a finite difference approximation to the non-linear shallow water equations. Two novel features of our implementation are a rigorous treatment of self attraction and loading (SAL), and a physically based parameterization for internal tide (IT) radiation drag. The model was run for a range of grid resolutions, and with variations in model parameters and bathymetry. For a rational treatment of SAL and IT drag, the model run at high resolution (1/12 degree) fits the T/P solutions to within 5 cm RMS in the open ocean. Both the rigorous SAL treatment and the IT drag parameterization are required to obtain solutions of this quality. The sensitivity of the solution to perturbations in bathymetry suggest that the fit to T/P is probably now limited by errors in this critical input. Since the model is not constrained by any data, we can test the effect of dropping sea-level to match estimated bathymetry from the last glacial maximum (LGM). Our results suggest that the 100 m drop in sea-level in the LGM would have significantly increased tidal amplitudes in the North Atlantic, and increased overall tidal dissipation by about 40%. However, details in tidal solutions for the past 20 ka are sensitive to the assumed stratification. IT drag accounts for a significant fraction of dissipation, especially in the LGM when large areas of present day shallow sea were exposed, and this parameter is poorly constrained at present.

Egbert, Gary D.↗

NASA NTRSDate not supplied

The Effect of Trailing Edge Grid Resolution in Large-Eddy Simulations

Ceramic Matrix Composite (CMC) with environmental barrier coating can tolerate significantly higher temperatures compared with the conventional metal alloy blades and thus can help achieve higher thermal efficiency in gas turbine engines. Due to the complex fabrication process of CMC blades, larger blade trailing edge thicknesses and larger leading-edge radii of curvature are expected. These features significantly alter aerodynamic performance especially near the trailing edge and thus the loss profile. In previous studies, the authors used the large eddy simulation (LES) as well as the Reynolds Averaged Navier-Stokes (RANS) coupled with an intermittency function-based transition model to simulate an aerodynamics performance of three different CMC blades and compared the predictions against the data acquired at NASA Glenn Transonic Turbine Blade Cascade Rig. Although we were able to successfully predict different characteristics of aerodynamic performance among three different blades (e.g., pressure loading and integrated losses), LES consistently predicted a small recirculation bubble at the end of the suction side. This was not inconsistent with the physics of the flow, but the pressure loading, locally, near the trailing edge, and as a result, the measured wake profiles did not match the experimental data. To delve further into these issues, a new LES grid with a much finer mesh near the trailing edge was generated where the spanwise extent of the grid was increased by 50%. An LES simulation for the CMC blade with the largest trailing edge thicknesses at the high-freestream turbulence (Tu=13%) condition showed that using such a mesh is necessary for LES to accurately capture the transition phenomena on the suction side. The resulting total pressure coefficient profile and the shift of the wake profile were greatly improved.

CMC↗

NASA NTRSDate not supplied

The Effect of Trailing Edge Grid Resolution in Large-Eddy Simulations

LES↗

DOE OSTI2021

High-resolution CARMA Observation of Molecular Gas in the North America and Pelican Nebulae

In this paper, we present the first results from a CARMA high-resolution {sup 12}CO(1-0), {sup 13}CO(1-0), and C{sup 18}O(1-0) molecular line survey of the North America and Pelican (NAP) Nebulae. CARMA observations have been combined with single-dish data from the Purple Mountain 13.7 m telescope, to add short spacings and to produce high-dynamic-range images. We find that the molecular gas is predominantly shaped by the W80 H ii bubble, driven by an O star. Several bright rims noted in the observation are probably remnant molecular clouds, heated and stripped by the massive star. Matching these rims in molecular lines and optical images, we construct a model of the three-dimensional structure of the NAP complex. Two groups of molecular clumps/filaments are on the near side of the bubble: one is being pushed toward us, whereas the other is moving toward the bubble. Another group is on the far side of the bubble, and moving away. The young stellar objects in the Gulf region reside in three different clusters, each hosted by a cloud from one of the three molecular clump groups. Although all gas content in the NAP is impacted by feedback from the central O star, some regions show no signs of star formation, while other areas clearly exhibit star formation activity. Additional molecular gas being carved by feedback includes cometary structures in the Pelican Head region, and the boomerang features at the boundary of the Gulf region. The results show that the NAP complex is an ideal place for the study of feedback effects on star formation.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

What’s the Difference? The Potential for Convolutional Neural Networks for Transient Detection without Template Subtraction

Abstract We present a study of the potential for convolutional neural networks (CNNs) to enable separation of astrophysical transients from image artifacts, a task known as “real–bogus” classification, without requiring a template-subtracted (or difference) image, which requires a computationally expensive process to generate, involving image matching on small spatial scales in large volumes of data. Using data from the Dark Energy Survey, we explore the use of CNNs to (1) automate the real–bogus classification and (2) reduce the computational costs of transient discovery. We compare the efficiency of two CNNs with similar architectures, one that uses “image triplets” (templates, search, and difference image) and one that takes as input the template and search only. We measure the decrease in efficiency associated with the loss of information in input, finding that the testing accuracy is reduced from ∼96% to ∼91.1%. We further investigate how the latter model learns the required information from the template and search by exploring the saliency maps. Our work (1) confirms that CNNs are excellent models for real–bogus classification that rely exclusively on the imaging data and require no feature engineering task and (2) demonstrates that high-accuracy (>90%) models can be built without the need to construct difference images, but some accuracy is lost. Because, once trained, neural networks can generate predictions at minimal computational costs, we argue that future implementations of this methodology could dramatically reduce the computational costs in the detection of transients in synoptic surveys like Rubin Observatory's Legacy Survey of Space and Time by bypassing the difference image analysis entirely.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2008

Evaluation of Cloud Physical Properties of ECMWF Analysis and Re-Analysis (ERA-40 and ERA Interim) against CERES Tropical Deep Convective Cloud Object Observations

This study presents an approach that converts the vertical profiles of grid-averaged cloud properties from large-scale models to probability density functions (pdfs) of subgrid-cell cloud physical properties measured at satellite footprints. Cloud physical and radiative properties, rather than just cloud and precipitation occurrences, of assimilated cloud systems by the European Center for Medium-range Weather Forecasts (ECMWF) operational analysis (EOA) and ECMWF Re-Analyses (ERA-40 and ERA Interim) are validated against those obtained from Earth Observing System satellite cloud object data for January-August 1998 and March 2000 periods. These properties include ice water path (IWP), cloud-top height and temperature, cloud optical depth and solar and infrared radiative fluxes. Each cloud object, a contiguous region with similar cloud physical properties, is temporally and spatially matched with EOA and ERA-40 data. Results indicate that most pdfs of EOA and ERA-40 cloud physical and radiative properties agree with those of satellite observations of the tropical deep convective cloud-object type for the January-August 1998 period. There are, however, significant discrepancies in selected ranges of the cloud property pdfs such as the upper range of EOA cloud top height. A major discrepancy is that the dependence of the pdfs on the cloud object size for both EOA and ERA-40 is not as strong as in the observations. Modifications to the cloud parameterization in ECMWF that occurred in October 1999 eliminate the clouds near the tropopause but shift power of the pdf to lower cloud-top heights and greatly reduce the ranges of IWP and cloud optical depth pdfs. These features persist in ERA-40 due to the use of the same cloud parameterizations. The downgrade of data assimilation technique and the lack of snow water content information in ERA-40, not the coarser horizontal grid resolution, are also responsible for the disagreements with observed pdfs of cloud physical properties although the detection rates of cloud object occurrence are improved for small size categories. A possible improvement to the convective parameterization is to introduce a stronger dependence of updraft penetration heights with grid-cell dynamics. These conclusions will be rechecked using the ERA Interim data, due to recent changes in the ECMWF convective parameterization (Bechtold et al. 2004, 2008). Results from the ERA Interim will be presented at the meeting.

Xu, Kuan-Man↗

NASA NTRS2018

Concepts for Next Generation Grating Spectrometer Imaging Atmospheric Sounders from LEO and GEO

Spaceborne infrared atmospheric sounders measure the spectrum of the upwelling radiance in the infrared with ultra-high spectral resolution. The resolution is sufficient to measure absorption features of atmospheric constituents enabling retrieval of atmospheric temperature and water vapor profiles, surface emission and atmospheric constituents. The Atmospheric Infrared Sounder (AIRS) on Aqua launched in May of 2002 was the first hyperspectral infrared sounder designed for this purpose and is still operational today. AIRS has been followed by the Infrared Atmospheric Sounding Interferometer (IASI) on MetOp A and B, and the Cross-track Infrared Sounder (CrIS) on Suomi NPP and JPSS. All instruments are operating well improving weather forecast and providing a wealth of information about the atmosphere. Additional CrIS and IASI instruments are expected to be launched providing data of this type into the late 2030’s. AIRS, CrIS and IASI are all Low Earth Orbit (LEO) instruments with nominal spatial resolutions of 14km. Future IR sounders must achieve higher spatial and temporal resolution to match improvements in forecast models and be less costly to match anticipated future budget pressures. Higher temporal resolution can be achieved in several ways including operation in Geostationary Earth Orbit (GEO) or in constellations of SmallSats and CubeSats. Higher spatial resolution can be achieved using larger format focal plane assemblies in the instruments and larger aperture telescopes. Grating spectrometers are well suited to large format FPAs by allowing a wide field of view in a compact package. Concepts for next generation grating spectrometer IR sounders that have been developed over the years at JPL are presented along with technology advancements made to enable these concepts to achieve their stated goals.

Pagano, Thomas S.↗

DOE OSTI2021

Low-Cost Aero Technology Demonstrations

The main focus of this work was to demonstrate the use of polymeric additive manufacturing (AM) to create tooling for both preforming and consolidation. Polymeric tooling was utilized where both modest and higher pressures are used for part consolidation. The key focus for the AM tooling development was for fabrication of complex structures such as ducting, C-channel stiffened skins, and airfoils where conventional male tooling would typically be trapped in the cured part. The AM tooling was evaluated for use as a tool master used to fabricate and re-shape deformable/re-formable mandrels based on SpinTech’s shape memory composite technology known as Smart Tooling. The AM tooling was also evaluated for use as a mold for composite infusion and consolidation. Key performance parameters were tracked for project schedule completion with each step comprising of “art to part” cycle time, cost, and model fidelity for dimensions, performance, and cost. The primary focus of this demonstration was to determine if a 50% cost reduction was achievable, for each AM tooling-set, as compared to conventional processes. UDRI leveraged project partner SpinTech, who manufactures tools and parts in these categories and thus provided a baseline regarding current best practices and provided valuable feedback during the entirety of this demonstration. This demonstration primarily focused on the use of AM tooling for fabrication of three composite component structures which are typically utilized in aircraft and comprise salient geometric features of broad interest. These components are often tooling intensive and have features requiring extraction of male tools which are usually trapped by the geometry. The three structures selected by the team included: 1) A one-piece airfoil shell comprised of compound contours where male tooling would be trapped unless the part were manufactured in two halves as is typically the case. 2) A one-piece duct used for air handling, comprised of compound contours where male tooling would be trapped unless the part were manufactured in two halves, or a washout mandrel were to be used. 3) A co-cured C-channel stiffened skin where typically C-channels would be individually manufactured and then bonded to a cured skin. The demonstration was comprised of three main tasks: • Task 1: AM Tool Feasibility Study – ensure the AM tooling meets the performance requirements as specified by SpinTech to match baseline performance. • Task 2: Complex Tool Demonstration – Fabricate tooling, preforms, and parts representative of an airfoil and duct. • Task 3: Large Aerostructure Fabrication Demonstration – Fabricate tooling, preforms, and part representative of a C-channel stiffened skin. With the conclusion of this project, a decision tree was developed to determine the key considerations necessary to determine if use of AM tooling for the three selected structures was able to attain the same quality as historically achieved on metallic tooling, while providing a significant cost reduction.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Joint ROSAT-Compton GRO observations of the X-ray bright Seyfert galaxy IC 4329A

We report a simultaneous ROSAT and Gamma Ray Observatory (GRO) observation of the X-ray-bright Seyfert galaxy IC 4329A. For the GRO Oriented Scintillation Spectrometer Experiment (OSSE) detector, we also present the sum of the data for this and earlier observations. The overall spectrum is very well described as a power law with an energy spectral index of approximately 1 absorbed at low energies plus a strong Compton reflection component, typical for Seyfert 1 galaxies. The low energy absorption can be well described by a sum of a neutral column density of approximately 3 x 10(exp 21)sq cm, most of which is associated with the edge-on galactic disk of IC 4329A, plus an edgelike feature at approximately 700 eV; this feature implies either complex absorption (due to additional ionized material, or due to a partial covering), or a soft excess. The data only weakly constrain the presence of a high-energy cutoff in the underlying power law; they are compatible with an exponential cutoff at any energy E(sub c) approximately greater than 100 keV. The relative steepness of the OSSE data, with the power-law energy index of 1.6 +/- 0.2, can be accounted for entirely by the contribution of the high-energy tail of the reflection component when E(sub c) approaches infinity. (We find that the definite cutoff at an energy E(sub c)approximately 130 keV suggested in the recently published analysis of the OSSE data for this subject is due to a data reduction error.) Including nonsimultaneous Ginga observations with 2 keV fluxes matching well that of ROSAT gives us likely broad-band X-ray/gamma-ray spectra of the object from approximately 0.1 keV up to several hundred keV. We also report the ROSAT spectrum of the companion object to the Seyfert galaxy, the elliptical galaxy IC 4329.

Madejski, G. M.↗

DOE OSTI2024

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗