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All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Heliospheric Neutral Atom Spectra Between 0.01 and 6 keV fom IBEX

Since 2008 December, the Interstellar Boundary Explorer (IBEX) has been making detailed observations of neutrals from the boundaries of the heliosphere using two neutral atom cameras with overlapping energy ranges. The unexpected, yet defining feature discovered by IBEX is a Ribbon that extends over the energy range from about 0.2 to 6 keV. This Ribbon is superposed on a more uniform, globally distributed heliospheric neutral population. With some important exceptions, the focus of early IBEX studies has been on neutral atoms with energies greater than approx. 0.5 keV. With nearly three years of science observations, enough low-energy neutral atom measurements have been accumulated to extend IBEX observations to energies less than approx. 0.5 keV. Using the energy overlap of the sensors to identify and remove backgrounds, energy spectra over the entire IBEX energy range are produced. However, contributions by interstellar neutrals to the energy spectrum below 0.2 keV may not be completely removed. Compared with spectra at higher energies, neutral atom spectra at lower energies do not vary much from location to location in the sky, including in the direction of the IBEX Ribbon. Neutral fluxes are used to show that low energy ions contribute approximately the same thermal pressure as higher energy ions in the heliosheath. However, contributions to the dynamic pressure are very high unless there is, for example, turbulence in the heliosheath with fluctuations of the order of 50-100 km/s.

Fuselier, S. A.↗
NASA NTRS2017

The Atacama Cosmology Telescope: Two-Season ACTPol Spectra and Parameters

We present the temperature and polarization angular power spectra measuredby the Atacama Cosmology Telescope Polarimeter (ACTPol). We analyze night-time datacollected during 2013-14 using two detector arrays at 149 GHz, from 548 deg(exp. 2) of sky onthe celestial equator. We use these spectra, and the spectra measured with the MBAC camera on ACT from 2008-10, in combination with Planck and WMAP data to estimate cosmological parameters from the temperature, polarization, and temperature-polarization cross-correlations. We find the new ACTPol data to be consistent with the CDM model. The ACTPol temperature-polarization cross-spectrum now provides stronger constraints on multiple parameters than the ACTPol temperature spectrum, including the baryon density, the acoustic peak angular scale, and the derived Hubble constant. The new ACTPol dataprovide information on damping tail parameters. The joint uncertainty on the number of neutrino species and the primordial helium fraction is reduced by 20% when adding ACTPol to Planck temperature data alone.

Louis, Thibaut↗
NASA NTRS2017

Estimating Water Ice Abundance from Short-Wave Infrared Spectra of Drill Cuttings at Cryogenic Temperatures

NASA's Resource Prospector (RP) mission intends to visit a lunar polar region to characterize the volatile distribution. Part of the RP payload, the Near-infrared Volatile Spectrometer System (NIRVSS) is a spectrometer operating from 1600-3400 nm that provides sensitivity to water ice, and other volatiles. For multiple years, the NIRVSS system has been incorporated into on-going RP payload testing in a cryogenic vacuum facility at Glenn Research Center. Soil tubes of lunar simulants, prepared with known amounts of water, are placed in the vacuum chamber and cooled to cryogenic temperatures (soil temperatures of 110-170 K) and placed under low vacuum (a few x 10(exp -6) Torr). During these tests NIRVSS continuously measures spectra of soil cuttings emplaced onto the surface by a drill. Real time processing of NIRVSS spectra produces two spectral parameters associated with water ice absorption features near 2000 and 3000 nm that can be used to inform decision making activities such as delivery of the soil to a sealable container. Post-test collection and analyses of the soils permit characterization the water content as a function of depth. These water content profiles exhibit the characteristics of a vacuum desiccation zone to depths of about 40 cm. Subsequent to completion of the tests, NIRVSS spectra are processed to produce two spectral parameters associated with water ice absorption features near 2000 and 3000 nm. These features can be evaluated as a function of time, and correlated with drill depth, and other measurements, throughout the drilling activities. Until now no effort was attempted to quantitatively relate these parameters to water abundance. This is the focus of our efforts to be presented.

NASA's Resource Prospector (RP)↗
NASA NTRS2018

The Magellan Evolution of Galaxies Spectroscopic and Ultraviolet Reference Atlas (MegaSaura). I. the Sample and the Spectra

We introduce Project MEGaSaURA: the Magellan Evolution of Galaxies Spectroscopic and Ultraviolet Reference Atlas. MEGaSaURA comprises medium-resolution, rest-frame ultraviolet spectroscopy of N = 15 bright gravitationally lensed galaxies at redshifts of 1.68 less than z less than 3.6, obtained with the MagE spectrograph on the Magellan telescopes. The spectra cover the observed-frame wavelength range 3200 less than (lamda(sub o)) less than 8280 Angstroms; the average spectral resolving power is R = 3300. The median spectrum has a signal-to-noise ratio (S/N) = 21 per resolution element at 5000 Angstroms. As such, the MEGaSaURA spectra have superior S/N and wavelength coverage compared to what COS/HST provides for starburst galaxies in the local universe. This paper describes the sample, the observations, and the data reduction. We compare the measured redshifts for the stars, the ionized gas as traced by nebular lines, and the neutral gas as traced by absorption lines; we find the expected bulk outflow of the neutral gas, and no systemic offset between the redshifts measured from nebular lines and the redshifts measured from the stellar continuum. We provide the MEGaSaURA spectra to the astronomical community through a data release.

Rigby, J. R.↗
NASA NTRS2019

Variations in Visible/Near-Infrared Hematite Spectra Related to Grain Size and Crystallinity

Drill fines created by the Curiosity rover at Gale Crater, Mars have exhibited variable visible/near-infrared spectral features attributable to the presence of ferrous and ferric minerals. Drilled locations within the Murray formation and on the Vera Rubin Ridge (VRR) were shown by the CheMin instrument to contain significant amounts of hematite. However, typical hematite spectral features (e.g., absorptions near 530 nm and 860 nm) have varied inconsistently with hematite abundances. This suggests that other factors such as hematite grain size or crystallinity, the presence of amorphous materials, and/or photometric effects play a role in the observed spectra. Using laboratory spectra of hematite acquired at difference grain sizes, we document the variability in key spectral features. We also compare spectral parameters computed from Mastcam spectra on Mars of three hematite-bearing ChemCam calibration target (CCCT) samples with known hematite and amorphous material abundances.

Johnson, J. R.↗
NASA NTRS2019

Predicting the X-Ray Spectra of Stellar-mass Black Holes from Simulations

We describe results from a new technique for the prediction of complete, self-consistent X-ray spectra from three-dimensional general relativistic magnetohydrodynamic (GRMHD) simulations of black hole accretion flows. Density and cooling rate data from a harm3d GRMHD simulation are post-processed by an improved version of the Monte Carlo radiation transport code pandurata (in the corona) and the Feautrier solver PTRANSX (in the disk), with xstar subroutines. The codes are run in a sequential, iterative fashion to achieve globally energy-conserving and self-consistent radiation fields, temperature maps, and photoionization equilibria. The output is the X-ray spectrum as seen by a distant observer, including features, such as the Fe Kα emission line and corresponding K-edge absorption trough, due to disk reprocessing of coronal power. For the example cases we consider—a non-rotating 10 M(sub ⊙) black hole with solar abundances, accreting at 0.01, 0.03, 0.1, or 0.3 Eddington—we find spectra resembling actual observations of stellar-mass black holes in the soft or steep power-law state: broad thermal peaks (at 1–3 keV), steep power laws extending to high energy (Γ = 2.7–4.5), and prominent, asymmetric Fe Kα emission lines with equivalent widths in the range 40–400 eV (larger EW at lower accretion rates). By starting with simulation data, we obviate the need for parameterized descriptions of the accretion flow geometry—no a priori specification of the corona's shape or flux, or the disk temperature or density, etc., is needed. Instead, we apply the relevant physical principles to simulation output using appropriate numerical techniques; this procedure allows us to calculate inclination-dependent spectra after choosing only a small number of physically meaningful parameters: black hole mass and spin, accretion rate, and elemental abundances.

Kinch, Brooks E.↗
NASA NTRS2019

The Distribution, Composition, and Particle Properties of Mars Mesospheric Aerosols: an Analysis of CRISM Visible/near-IR Limb Spectra with Context from Near-Coincident MCS and MARCI Observations

The Compact Reconnaissance Imaging Spectral Mapper (CRISM) onboard the Mars Reconnaissance Orbiter (MRO) obtains pole-to-pole observations (i.e., full MRO orbits) of vertical profiles for visible/near-IR spectra (λ=0.4–4.0 μm), which are ideally suited to identifying the composition and particle sizes of Mars ice and dust aerosols over 50–100 km altitudes in the Mars mesosphere. Within the coverage limitations of the CRISM limb data set, a distinct compositional dichotomy is found in Mars mesospheric ice aerosols. CO2 ice clouds appear during the aphelion period of Mars orbit (Solar Longitudes, Ls∼0–160°) at low latitudes (∼20S–10N) over specific longitude regions (Meridiani, Valles Marineris) and at typical altitudes of 55–75 km. Apart from faint water ice hazes below 55 km, mesospheric H2O ice clouds are primarily restricted to the perihelion orbital range (Ls∼160 – 350°) at northern and southern mid-to-low latitudes with less apparent longitudinal dependences. Mars mesospheric CO2 clouds are presented in CRISM spectra with a surprisingly large range of particle sizes (cross section weighted radii, Reff=0.3 to 2.2 μm). The smaller particle sizes (Reff ≤1 μm) appear concentrated near the spatial (latitude and altitude) boundaries of their global occurrences. CRISM spectra of mesospheric CO2 clouds also show evidence of iridescence, indicating very narrow particle size distributions (effective variance, Veff∼0.03) and so very abrupt CO2 cloud nucleation. Furthermore, these clouds are sometimes accompanied by altitude coincident peaks in 1.27 μm O2 dayglow, which indicates very dry, cold regions of formation. Mesospheric water ice clouds generally exhibit small particle sizes (Reff=0.1–0.3 μm), although larger particle sizes (Reff=0.4–0.7 μm) appear infrequently. On average, water ice cloud particle sizes decrease with altitude over 50–80 km in the perihelion mesosphere. Water ice mass appears similar in clouds over a large range of observed cloud particle sizes, with particle number densities increasing to ∼10 cm−3 for Reff=0.2 μm. Near coincident Mars Climate Sounder (MCS) temperature and aerosol profile measurements for a subset of CRISM mesospheric aerosol measurements indicate near saturation (H2O and CO2) conditions for ice clouds and distinct mesospheric temperature increases associated with mesospheric dust loading. Dayside (3 pm) mesospheric CO2 clouds with larger particle sizes (Reff ≥0.5 μm) scatter surface infrared emission in MCS limb infrared radiances, as well as solar irradiance in the MCS solar band channel. Scattering of surface infrared emission is most strikingly presented in nighttime (3 am) MCS observations at 55–60 km altitudes, indicating extensive mesospheric nighttime CO2 clouds with considerably larger particle sizes (Reff∼7 μm). Mesospheric CO2 ice clouds present cirrus-like waveforms over extensive latitude and longitude regions (10°×10°), as revealed in coincident Mars Color Imager (MARCI) nadir imaging. Solar tides, gravity waves, and the large orbital variation of the extended thermal structure of the Mars atmosphere influence all of these behaviors. Mesospheric dust aerosols appear infrequently over the non-global (planet encircling) dust storm era of the CRISM limb data set (2009–2016), and exhibit smaller particle sizes (Reff=0.2–0.7 μm) relative to dust in the lower atmosphere. One isolated case of an aphelion (Ls=96°) mesospheric dust layer with large dust particle sizes (Reff ∼2 μm) over Syria Planum may reflect high altitude, non-local transport of dust over elevated regions.

Clancy, Todd R.↗
NASA NTRS2019

Quantifying Acetaldehyde in Astronomical Ices and Laboratory Analogues: IR Spectra, Intensities, 13C Shifts, and Radiation Chemistry

Acetaldehyde is of interest to astrochemists for its relevance to both interstellar and cometary chemistry, but little infrared (IR) spectral data have been published for the solid phases of this compound. Here we present IR spectra of three forms of solid acetaldehyde, with spectra for one form being published for the first time. Direct measurements of band strengths and absorption coefficients also are reported for the first time for amorphous aldehyde, the form of greatest interest for astrochemical work. An acetaldehyde band strength at 1350 cm1 that has been used as a reference for about 20 yr is seen to be in error by about 80 per cent when compared to the direct measurements presented here. Spectra and peak positions also are presented for H13C(O)13CH3, and then used for the first identification of ketene as a radiation product of solid acetaldehyde.

Hudson, Reggie L.↗
NASA NTRS2019

The distribution, composition, and particle properties of Mars mesospheric aerosols: An analysis of CRISM visible/near-IR limb spectra with context from near-coincident MCS and MARCI observations

The Compact Reconnaissance Imaging Spectral Mapper (CRISM) onboard the Mars Reconnaissance Orbiter (MRO) obtains pole-to-pole observations (i.e., full MRO orbits) of vertical profiles for visible/near-IR spectra (λ= 0.4–4.0 μm), which are ideally suited to identifying the composition and particle sizes of Mars ice and dust aerosols over 50–100 km altitudes in the Mars mesosphere. Within the coverage limitations of the CRISM limb data set, a distinct compositional dichotomy is found in Mars mesospheric ice aerosols. CO2 ice clouds appear during the aphelion period of Mars orbit (Solar Longitudes, L(s )∼ 0–160°) at low latitudes (∼20S–10N) over specific longitude regions (Meridiani, Valles Marineris) and at typical altitudes of 55–75 km. Apart from faint water ice hazes below 55 km, mesospheric H2O ice clouds are primarily restricted to the perihelion orbital range (L(s)∼160 – 350°) at northern and southern mid-to-low latitudes with less apparent longitudinal dependences. Mars mesospheric CO2 clouds are presented in CRISM spectra with a surprisingly large range of particle sizes (cross section weighted radii, R(eff) = 0.3 to 2.2 μm). The smaller particle sizes (R(eff) ≤1 μm) appear concentrated near the spatial (latitude and altitude) boundaries of their global occurrences. CRISM spectra of mesospheric CO2 clouds also show evidence of iridescence, indicating very narrow particle size distributions (effective variance, V(eff) ∼ 0.03) and so very abrupt CO2 cloud nucleation. Furthermore, these clouds are sometimes accompanied by altitude coincident peaks in 1.27 μm O2 dayglow, which indicates very dry, cold regions of formation. Mesospheric water ice clouds generally exhibit small particle sizes (R(eff) = 0.1–0.3 μm), although larger particle sizes (R(eff) = 0.4–0.7 μm) appear infrequently. On average, water ice cloud particle sizes decrease with altitude over 50–80 km in the perihelion mesosphere. Water ice mass appears similar in clouds over a large range of observed cloud particle sizes, with particle number densities increasing to ∼10 per cu. cm for R(eff) = 0.2 μm. Near coincident Mars Climate Sounder (MCS) temperature and aerosol profile measurements for a subset of CRISM mesospheric aerosol measurements indicate near saturation (H2O and CO2) conditions for ice clouds and distinct mesospheric temperature increases associated with mesospheric dust loading. Dayside (3 pm) mesospheric CO2 clouds with larger particle sizes (R(eff) ≥0.5 μm) scatter surface infrared emission in MCS limb infrared radiances, as well as solar irradiance in the MCS solar band channel. Scattering of surface infrared emission is most strikingly presented in nighttime (3 am) MCS observations at 55–60 km altitudes, indicating extensive mesospheric nighttime CO2 clouds with considerably larger particle sizes (R(eff)∼7 μm). Mesospheric CO2 ice clouds present cirrus-like waveforms over extensive latitude and longitude regions (10°×10°), as revealed in coincident Mars Color Imager (MARCI) nadir imaging. Solar tides, gravity waves, and the large orbital variation of the extended thermal structure of the Mars atmosphere influence all of these behaviors. Mesospheric dust aerosols appear infrequently over the non-global (planet encircling) dust storm era of the CRISM limb data set (2009–2016), and exhibit smaller particle sizes (R(eff) = 0.2–0.7 μm) relative to dust in the lower atmosphere. One isolated case of an aphelion (L(s) = 96°) mesospheric dust layer with large dust particle sizes (R(eff) ∼2 μm) over Syria Planum may reflect high altitude, non-local transport of dust over elevated regions.

R. Todd Clancy↗
NASA NTRS2020

The Featureless Transmission Spectra of Two Super-puff Planets

The Kepler mission revealed a class of planets known as "super-puffs," with masses only a few times larger than Earth's but radii larger than Neptune, giving them very low mean densities. All three of the known planets orbiting the young solar-type star Kepler 51 are super-puffs. The Kepler 51 system thereby provides an opportunity for a comparative study of the structures and atmospheres of this mysterious class of planets, which may provide clues about their formation and evolution. We observed two transits each of Kepler 51b and 51d with the Wide Field Camera 3 (WFC3) on the Hubble Space Telescope. Combining new WFC3 transit times with reanalyzed Kepler data and updated stellar parameters, we confirmed that all three planets have densities lower than 0.1 g/cu.cm. We measured the WFC3 transmission spectra to be featureless between 1.15 and 1.63 μm, ruling out any variations greater than 0.6 scale heights (assuming a H/He-dominated atmosphere), thus showing no significant water absorption features. We interpreted the flat spectra as the result of a high-altitude aerosol layer (pressure <3 mbar) on each planet. Adding this new result to the collection of flat spectra that have been observed for other sub-Neptune planets, we find support for one of the two hypotheses introduced by Crossfield & Kreidberg, that planets with cooler equilibrium temperatures have more high-altitude aerosols. We strongly disfavor their other hypothesis that the H/He mass fraction drives the appearance of large-amplitude transmission features.

Jessica E. Libby-Roberts↗
NASA NTRS2021

The Role of Complex Ionized Absorber in the Soft X-ray Spectra of Intermediate Polars

In magnetic Cataclysmic Variables (mCVs), X-ray radiation originates from the shock heated multi-temperature plasma in the post-shock region near the white dwarf surface. These X-rays are modified by a complex distribution of absorbers in the pre-shock region. The presence of photo-ionized lines and warm absorber features in the soft X-ray spectra of these mCVs suggests that these absorbers are ionized. We developed the ionized complex absorber model zxipab, which is represented by a power-law distribution of ionized absorbers in the pre-shock ow. Using the ionized absorber model zxipab along with a cooling ow model and a reflection component, we model the broadband Chandra/HETG and NuSTAR spectra of two IPs: NY Lup and V1223 Sgr. We nd that this model describes well many of the H and He like emission lines from medium Z elements, which arises from the collisionally excited plasma. However the model fails to account for some of the He like triplets from medium Z elements, which points towards its photo-ionization origin. We do not find a compelling evidence for a blackbody component to model the soft excess seen in the residuals of the Chandra/HETG spectra, which could be due to the uncertainties in estimation of the interstellar absorption of these sources using Chandra/HETG data and/or excess fluxes seen in some photo-ionized emission lines which are not accounted by the cooling ow model. We describe the implications of this model with respect to the geometry of the pre-shock region in these two IPs

Nazma Islam Syeda↗
NASA NTRS2021

Conjugate Photoelectron Energy Spectra Derived From Coincident FUV and Radio Measurements

We present a method for estimating incident photoelectrons' energy spectra as a function of altitude by combining global scale far-ultraviolet (FUV) and radio-occultation (RO) measurements. This characterization provides timely insights important for accurate interpretation of ionospheric parameters inferred from the recently launched Ionospheric Connection Explorer (ICON) observations. Quantification of photoelectron impact is enabled by the fact that conjugate photoelectrons (CPEs) directly affect FUV airglow emissions but not RO measurements. We demonstrate a technique for estimation of photoelectron fluxes and their spectra by combining coincident ICON and COSMIC2 measurements and show that a significant fraction of ICON-FUV measurements is affected by CPEs during the winter solstice. A comparison of estimated photoelectron fluxes with measured photoelectron spectra is used to gain further insights into the estimation method and reveals consistent values within 10–60 eV. Plain Language Summary The impact of solar radiation on the atmosphere produces highly energetic electrons, which travel freely along the magnetic Earth's field lines from one hemisphere to the other. When these electrons flow from the sunlit side into the nightside hemisphere, they interact with the neutral species and produce noticeable effects in the ionosphere such as an increase in electron temperature and enhancement of airglow emissions. This study presents a method to quantify the amount of precipitating electrons and their energy on a global scale using two recent satellite missions, ICON and COSMIC2. Our results demonstrate that coincident far-ultraviolet (ICON) and radio-occultation (COSMIC2) measurements from space are valuable resources to study precipitating electrons in the ionosphere and their impact on inferring ionospheric plasma parameters.

J M Urco↗
NASA NTRSDate not supplied

A Search for Butane in Titan’s Atmosphere using Cassini CIRS Infrared Spectra

The atmosphere of Saturn’s moon, Titan, is unlike any other. Photochemistry and ion chemistry in the upper atmosphere process the major atmospheric constituents, molecular nitrogen (N2) and methane (CH4), into larger and more complex molecules including hydrocarbons and nitriles. To date there are ten hydrocarbons heavier than methane that have been detected, including large quantities of the saturated hydrocarbons (alkanes) ethane (C2H6) and propane (C3H8). In addition to being significant trace gases of the atmosphere, these species condense, rain out and add to the volume of Titan’s hydrocarbon lakes and seas. The fourth lightest alkane, butane (C4H10),comes in two structural forms: an unbranched carbon chain (n-butane) and a branched chain (i-butane). The relative production rates of both these isomers are presently unknown, although the circumstantial case for butane to be present in detectable amounts is strong, based on photochemical models and from Cassini low-resolution mass spectrometry of the ionosphere. Butane, like its lighter siblings ethane and propane, is thought to be present in Titan’s lakes and seas where it may be active in forming molecular ‘co-crystals’ with acetylene (C2H2). We report on our recent attempts to detect both forms of butane in Titan’s atmosphere by analysis of Cassini infrared spectra collected during 2004-2017 by the Composite Infrared Spectrometer(CIRS) instrument. This multi-year effort has encompassed the collection of new laboratory spectra of both isomers at several institutions, followed by a concerted attempt to find their signatures in CIRS spectra. We search for butane by high precision modeling and removal of overlying emissions due to other, already-known gases to reveal signatures that match those of the butane isomers. The current status of the search will be discussed, including improved upper limits for both isomers, and directions of future research to detect both species.

Conor Nixon↗
NASA NTRSDate not supplied

Elemental Abundances of nearby M Dwarfs Based on High-resolution Near-infrared Spectra Obtained by the Subaru/IRD Survey: Proof of Concept

Detailed chemical analyses of M dwarfs are scarce but necessary to constrain the formation environment and internal structure of planets being found around them. We present elemental abundances of 13 M dwarfs (2900 < T eff < 3500 K) observed in the Subaru/IRD planet search project. They are mid- to late-M dwarfs whose abundance of individual elements has not been well studied. We use the high-resolution (∼70,000) near-infrared (970–1750 nm) spectra to measure the abundances of Na, Mg, Si, K, Ca, Ti, V, Cr, Mn, Fe, and Sr by the line-by-line analysis based on model atmospheres, with typical errors ranging from 0.2 dex for [Fe/H] to 0.3–0.4 dex for other [X/H]. We measure radial velocities from the spectra and combine them with Gaia astrometry to calculate the Galactocentric space velocities UVW . The resulting [Fe/H] values agree with previous estimates based on medium-resolution K-band spectroscopy, showing a wide distribution of metallicity (−0.6 < [Fe/H] < +0.4). The abundance ratios of individual elements [X/Fe] are generally aligned with the solar values in all targets. While the [X/Fe] distributions are comparable to those of nearby FGK stars, most of which belong to the thin-disk population, the most metal-poor object, GJ 699, could be a thick-disk star. The UVW velocities also support this. The results raise the prospect that near-infrared spectra of M dwarfs obtained in the planet search projects can be used to grasp the trend of elemental abundances and the Galactic stellar population of nearby M dwarfs.

Hiroyuki Tako Ishikawa↗
NASA NTRS2022

Low Frequency ULF Waves in the Earth’s Inner Magnetosphere: Power Spectra During High Speed Streams and Quiet Solar Wind and Seeding of EMIC Waves

Here we extend the scope of the Gamayunov and Engebretson (2021, hereinafter Paper 1) work by analyzing the low frequency ultra-low-frequency (ULF) wave power spectra in the Earth’s inner magnetosphere during high speed stream (HSS) and quiet solar wind (QSW) driving conditions in the upstream solar wind (SW) and comparing our results to the results of Paper 1, where the statistics of ULF wave power spectra during coronal mass ejections (CMEs) are presented. The most important results of our statistical and comparative analyses are as follows. (a) During CMEs, HSSs, and QSW, the magnetic field power spectra of the transverse and compressional fluctuations are well approximated by power-laws in the ∼ mHz - Hz frequency range, where on average the parameters of power-law fits during CMEs and HSSs are close, and those during QSW differ considerably from the respective parameters during CMEs and HSSs. (b) The dominance of the average compressional power over the average transverse power for the low frequency ULF waves during the 0 < SYM/H . 25 nT geomagnetic conditions may serve as a proxy of HSSs in the upstream SW, whereas the opposite relation between the average powers is an indication of CMEs. (c) Independently of the SW driving conditions, a turbulent energy cascade from low frequencies in the ULF wave frequency range into the higher frequency range exists in the Earth’s inner magnetosphere, supplying the nonthermal electromagnetic seed fluctuations needed for the growth of electromagnetic ion cyclotron (EMIC) waves (∼ Hz) due to relaxation of unstable distributions of energetic magnetospheric ions.

Konstantin V. Gamayunov↗
NASA NTRS2023

Interpretation of Flat Energy Spectra Upstream of Fast Interplanetary Shocks

Interplanetary shocks are large-scale heliospheric structures often caused by eruptive phenomena at the Sun, and represent one of the main sources of energetic particles. Several interplanetary (IP) shock crossings by spacecraft at 1 au have revealed enhanced energetic-ion fluxes that extend far upstream of the shock. Surprisingly, in some shock events ion fluxes with energies between 100 keV and about 2 MeV acquire similar values (which we refer to as "overlapped" fluxes), corresponding to flat energy spectra in that range. In contrast, closer to the shock the fluxes are observed to depend on energy. In this work, we analyze three IP-shock-related energetic particle events observed by the Advanced Composition Explorer spacecraft where flat ion energy spectra were observed upstream of the shock. We interpret these observations via a velocity-filter mechanism for particles in a given energy range. In particular, ions with velocity parallel to the local magnetic field larger than the speed of the upstream plasma, in the reference frame of the shock, can easily propagate back upstream, while lower-energy ions tend to be confined to the shock front, thus reducing their fluxes far upstream and giving rise to flat energy spectra. The velocity-filter mechanism has been corroborated from observations of particle flux anisotropy by the Solid-State Telescope of Wind/3DP.

Shock waves↗
DOE OSTI2024

QC-GN 2 oMS 2 : a Graph Neural Net for High Resolution Mass Spectra Prediction

Predicting the mass spectrum of a molecular ion is often accomplished via three generalized approaches: rules-based methods for bond breaking, deep learning, or quantum chemical (QC) modeling. Rules-based approaches are often limited by the conditions for different chemical subspaces and perform poorly under chemical regimes with few defined rules. QC modeling is theoretically robust but requires significant amounts of computational time to produce a spectrum for a given target. Among deep learning techniques, graph neural networks (GNNs) have performed better than previous work with fingerprint-based neural networks in mass spectra prediction. To explore this technique further, we investigate the effects of including quantum chemically derived information as edge features in the GNN to increase predictive accuracy. The models we investigated include categorical bond order, bond force constants derived from extended tight-binding (xTB) quantum chemistry, and acyclic bond dissociation energies. Throughout this work, we evaluated these models against a control GNN with no edge features in the input graphs. Bond dissociation enthalpies yielded the best improvement with a cosine similarity score of 0.462 relative to the baseline model (0.437). In this work we also apply dynamic graph attention which improves performance on benchmark problems and supports the inclusion of edge features. Between implementations, we investigate the nature of the molecular embedding for spectra prediction and discuss the recognition of fragment topographies in distinct chemistries for further development in tandem mass spectrometry prediction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Vibrational Spectra of HNIW and its Isotopologues: A Combined Experimental and Computational Study

Incorporating isotopically labelled materials in degradation experiments could help unravel the mechanism(s) of decomposition through use of the kinetic isotope effect. Characterizing synthesized isotopologues however requires an understanding of what observable signals are affected by the isotopic substitution. As vibrational spectroscopy can distinguish between isotopologues, it is an ideal characterization technique to evaluate isotopic variants. To this end, the vibrational spectra of HNIW and its deuterated ( 2 H), 13 C, 15 N (all), 15 N (nitro), and 18 O isotopologues have been computationally predicted in the gas phase using density functional theory. These results are compared to experimentally measured FTIR/ATR and Raman spectra of both unsubstituted HNIW and 15 N-labeled HNIW in which the six nitro groups were synthetically tagged with 15 N atoms ( 15 N nitro -HNIW). The experimental isotopic frequency shift for the -NO 2 asymmetric stretching frequencies agrees with that theoretically calculated (~35.7 cm-1 vs. 36.5cm-1, respectively). Furthermore, analysis of the theoretically predicted frequency shifts for all isotopologues suggest the -NO 2 bending modes are lower in frequency than previously reported. This assignment is supported by the experimentally measured isotopic shift of ~10.1 cm -1 for these features (consistent with the predicted shift of ~13.1 cm -1 ). This work expands our current understanding of the vibrational modes in HNIW as well as provides a method for future work on similar systems.

36 MATERIALS SCIENCE↗