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18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Microcarbonation of Naphthalene: An Experimental and Computational Study of Photoionization in Naphthalene-Carbon Dioxide Clusters

The photoionization of naphthalene (N)-carbon dioxide (CO 2 ) clusters was studied using tunable vacuum ultraviolet (VUV) radiation from a synchrotron in the photon range of 8.0 to 13.7 eV, in combination with time-of-flight mass spectrometry. Clusters of monomer, dimer, and trimer naphthalene with CO 2 (N­(CO 2 ) 0–6 , N 2 ­(CO 2 ) 0–3 , N3) were observed. The lowest-energy conformers were obtained via a conformer search, followed by geometry optimizations at the ωB97X-V2/aug-cc-pVTZ (monomer) and ωB97X-V2/aug-cc-pVDZ (dimer) levels of theory. Carbon dioxide was found to preferentially cluster on top of the naphthalene molecule (in an out-of-plane configuration). From the mass spectra, photoionization intensity curves (PICs) were constructed, and appearance energies (AEs) were determined. No substantial trend in AE was observed with increasing size of the naphthalene-carbon dioxide clusters; rather, AE oscillations around the value for pure naphthalene were observed. These AE oscillations are also observed in a recently studied naphthalene-water cluster system, though in this system a slight downward trend in AE for pure naphthalene clusters (N1/2/3/4) was observed. The differences between the two systems are attributed to differing interaction strengths. In conclusion, understanding these differences may aid in determining how photoprocessing can proceed differently depending on the dominant matrix component in interstellar ices.

Wannenmacher, Anna [Lawrence Berkeley National Lab↗
NASA NTRS2000

Heat of Formation of OBrO: An Experiment Photoionization Study

The potential importance of OBrO in atmospheric chemistry has been suggested recently. Although there appear to be no experimental measurements of deltaH(OBrO), estimated values range from 70 to 152 kJ/mol. In the present investigation, the appearance energy (AE) of BrO+ from OBrO was measured by employing a discharge flow-photoionization mass spectrometer that is operated at beamline U-11. The heat of formation was derived from the AE result and the ionization energy of OBrO [IE = 10.29 eV]. The AE experiments yield a threshold at about 98.7 nm that gives, in turn, a value for AH(OBrO) of 180 +/- 10 kJ/mol. The difference with the estimated values mentioned above and the concomitant implications for the atmospheric reactions of OBrO will be discussed.

Klemm, R. Bruce↗
DOE OSTI2025

Probing the pH Effect on Boehmite Particles in Water Using Vacuum Ultraviolet Single-Photon Ionization Mass Spectrometry

Boehmite has been widely used in theoretical research and industry, especially for hazardous material processing. For the liquid-phase treating process, the interfacial properties of boehmite are believed to be affected by pH conditions, which change its physicochemical behavior. However, molecular-level detection on cluster ions is challenging when using bulk approaches. Herein we employ in situ vacuum ultraviolet single-photon ionization mass spectrometry (VUV SPI-MS) coupled with a vacuum-compatible microreactor system for analysis at the liquid–vacuum interface (SALVI) to investigate the solute molecular composition of boehmite under different pH conditions for the first time. The mass spectral results show that more complex clustering of solute molecules exists at the solid–liquid (s–l) interface than conventionally perceived in a “simple” aqueous solution. Besides solute ions, such as boehmite molecules and fragments, the composition and appearance energies of these newly discovered solvated cluster ions are determined by VUV SPI-MS in different pH solutions. We offer new results for the pH-dependent effect of boehmite and provide insights into a more detailed solvation mechanism at the s–l interface. By comparing the key products under different pH conditions, fundamental understanding of boehmite dissolution is revealed to assist the engineering design of waste processing and storage solutions.

SALVI↗
DOE OSTI2025

Including Physics-Informed Atomization Constraints in Neural Networks for Reactive Chemistry

Machine learning interatomic potentials (MLIPs) have emerged as powerful tools for investigating atomistic systems with high accuracy and a relatively low computational cost. However, a common and unaddressed challenge with many current neural network (NN) MLIP models is their limited ability to accurately predict the relative energies of systems containing isolated or nearly isolated atoms, which appear in various reactive processes. To address this limitation, we present a mathematical technique for modifying any existing atom-centered NN architecture to account for the energies of isolated atoms. The result produces a consistent prediction of the atomization energy (AE) of a system using minimal constraints on the model. Using this technique, we build a model architecture that we call hierarchically interacting particle neural network (HIP-NN)-AE, an AE-constrained version of the HIP-NN, as well as ANI-AE, the AE-constrained version of the accurate NN engine for molecular energies (ANI). Our results demonstrate AE consistency of AE-constrained models, which drastically improves the AE predictions for the models. We compare the AE-constrained approach to unconstrained models as well as models from the literature in other scenarios, such as bond dissociation energies, bond dissociation pathways, and extensibility tests. These results show that the constraints improve the model performance in some of these tasks and do not negatively affect the performance on any tasks. The AE constraint approach thus offers a robust solution to the challenges posed by isolated atoms in energy prediction tasks.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1980

Coincident particle observations from AE-C and ATS 6 during the October 28, 1977, geomagnetic storm

Simultaneous measurements of ion and electron energy spectra recorded during the October 28, 1977 geomagnetic storm by the AE-C and ATS 6 spacecraft when both were nearly on the same L shell are evaluated and compared. The orbit of the AE-C generates wide longitudinal coverage of the auroral oval, whereas the ATS 6, which is located at geosynchronous orbit, samples the equatorial particle population. It is shown that the coincident electron energy spectra obtained by the two satellites agree well above 5 keV and the spectra of electrons peak near 1 keV at ionospheric altitudes, while no peaks in energy appear at synchronous altitude.

Zanetti, L. J.↗
NASA NTRS2008

Adsorption of Water on Simulated Moon Dust Samples

A lunar regolith simulant dust sample (JSC-1a) supported on a silica wafer (SiO2/Si(111)) has been characterized by scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDX), and Auger electron spectroscopy (AES). The adsorption kinetics of water has been studied primarily by thermal desorption spectroscopy (TDS) and also by collecting isothermal adsorption transients. The support has been characterized by water TDS. JSC-1a consists mostly of aluminosilicate glass and other minerals containing Fe, Na, Ca, and Mg. The particle sizes span the range from a few microns up to 100 microns. At small exposures, H2O TDS is characterized by broad (100 to 450 K) structures; at large exposures distinct TDS peaks emerge that are assigned to amorphous solid water (145 K) and crystalline ice (165 K). Water dissociates on JSC-1a at small exposures but not on the bare silica support. It appears that rather porous condensed ice layers form at large exposures. At thermal impact energies, the initial adsorption probability amounts to 0.92+/-0.05.

Goering, John P.↗
NASA NTRS1977

Low-energy particle observations in the quiet dayside cusp from AE-C and AE-D

AE-C and AE-D observations at low altitudes in the high-latitude region near magnetic local noon have revealed properties of low energy electrons and protons that are similar to those determined from earlier particle and field-aligned current observations. The principal feature determined in the present study is a well-defined boundary (less than a few km or 0.01 deg in invariant latitude) which appears only in the postnoon high-latitude region. Energy spectra of low energy electrons and protons show a distinctive softening at latitudes above this boundary. The region of soft particle precipitation above this boundary (located near 78 deg invariant latitude during moderately disturbed to quiet geomagnetic conditions) is identified as the dayside cusp.

Potemra, T. A.↗
NASA NTRS2022

The reliability of the small-core Lanthanide effective core potentials

The reliability of the small-core Lanthanide effective core potentials (ECP) is tested using MF and MF(3), for M=Eu, Gd, Tb, and Yb and the atomic excitation energies for Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Yb. In some case the ECP and all-electron (AE) results are in good agreement, while in others there are significant difference. The difference are much larger when the segmented basis set is used in conjunction with the ECP than when the atomic natural orbital (ANO) basis set is used. The study of the atoms suggests that problems for lanthanide containing molecules are associated with poor atomic excitation energies in the ECP treatment and even using the ANO basis set does not completely solve the problem. We note that the problem appears to be more severe for density functional approaches than for traditional correlation methods. We suggest that additional studies and new effective core potentials may be required for the Lanthanide atoms.

effective core potentials, atomic excitation, atom↗
NASA NTRS2014

Relating Jet Structure to Photometric Variability: the Herbig Ae Star HD 163296

Herbig Ae/Be stars are intermediate-mass pre-main sequence stars surrounded by circumstellar dust disks. Some are observed to produce jets, whose appearance as a sequence of shock fronts (knots) suggests a past episodic outflow variability. This "jet fossil record" can be used to reconstruct the outflow history. We present the first optical to near-infrared (NIR) spectra of the jet from the Herbig Ae star HD 163296, obtained with VLT/X-shooter. We determine the physical conditions in the knots and also their kinematic "launch epochs". Knots are formed simultaneously on either side of the disk, with a regular interval of ∼16 yr. The velocity dispersion versus jet velocity and the energy input are comparable between both lobes. However, the mass-loss rate, velocity, and shock conditions are asymmetric. We find ˙M(jet)/ ˙M(acc) is approximately 0.01−0.1, which is consistent with magneto-centrifugal jet launching models. No evidence of any dust is found in the high-velocity jet, suggesting a launch region within the sublimation radius (greater than 0.5 au). The jet inclination measured from proper motions and radial velocities confirms that it is perpendicular to the disk. A tentative relation is found between the structure of the jet and the photometric variability of the central source. Episodes of NIR brightening were previously detected and attributed to a dusty disk wind. We report for the first time significant optical fadings lasting from a few days up to a year, coinciding with the NIR brightenings. These are very likely caused by dust lifted high above the disk plane, and this supports the disk wind scenario. The disk wind is launched at a larger radius than the high-velocity atomic jet, although their outflow variability may have a common origin. No significant relation between outflow and accretion variability could be established. Our findings confirm that this source undergoes periodic ejection events, which may be coupled with dust ejections above the disk plane.

kinematic launch epochs↗
NASA NTRS1987

Plasma and magnetic field variations in the distant magnetotail associated with near-earth substorm effects

Examination of many individual event periods in the ISEE 3 deep-tail data set has suggested that magnetospheric substorms produce a characteristic pattern of effects in the distant magnetotail. During the growth, or tail-energy-storage phase of substorms, the magnetotail appears to grow diametrically in size, often by many earth radii. Subsequently, after the substorm expansive phase onset at earth, the distant tail undergoes a sequence of plasma, field, and energetic-particle variations as large-scale plasmoids move rapidly down the tail following their disconnection from the near-earth plasma sheet. ISEE 3 data are appropriate for the study of these effects since the spacecraft remained fixed within the nominal tail location for long periods. Using newly available auroral electrojet indices (AE and AL) and Geo particle data to time substorm onsets at earth, superposed epoch analyses of ISEE 3 and near-earth data prior to, and following, substorm expansive phase onsets have been performed. These analyses quantify and extend substantially the understanding of the deep-tail pattern of response to global substorm-induced dynamical effects.

Baker, D. N.↗
NASA NTRS1981

Magnetic field-aligned electron distributions in the dayside cusp

Observations of low-energy electron fluxes made over a 6 year period with the photoelectron spectrometer on the AE-C and AE-D satellite are used to investigate electron pitch angles in the low altitude cusp. A 16 point energy spectrum from 2 to 500 eV was obtained at every .25 s, and the location of the cusp was verified by the presence of protons detected by the low-energy electron instrument. Isotropic fluxes of precipitating electrons with Maxwellian energy spectra were observed in the low-altitude cusp, and the presence of low-energy electrons with pitch angles less than 15 deg was determined streaming into the cusp ionosphere. The energies of the streaming electrons sometimes appeared as a peak superimposed on the normal cusp Maxwellian background of isotropic electrons, and it is concluded that the energies and pitch angle distributions of the precipitating electrons may explain the enhancements of auroral emissions and discrete arcs.

Zanetti, L. J.↗
NASA NTRS1974

In situ measurements of plasma drift velocity and enhanced NO(+) in the auroral electroject by the Bennett spectrometer on AE-C

Simultaneous measurements of ion composition and plasma drift velocity by the Bennett mass spectrometer on the Atmosphere Explorer-C satellite reveal a direct correlation between enhancements in NO(+) concentration and ion drift velocity in the southern auroral oval. Low altitude (137 to 250 km) nighttime data reveal a region of westward plasma flow at velocities up to 1.3 km/s between 62 deg and 68 deg invariant latitude, with corresponding NO(+) enhancements of up to a factor of 25. A narrow region of reverse flow at approximately 0.9 km/s was also measured. These drift observations are consistent with convective flow patterns derived from electric field measurements, and their correlation with NO(+) appears to support the suggestion that NO(+) enhancements would be expected in regions of drift owing to the dependence on ion energy of the reaction O(+) + N2 yields NO(+) + N.

Brinton, H. C.↗
NASA NTRS1977

Solar wind plasma injection at the dayside magnetospheric cusp

Two mechanisms have been proposed for solar wind particle injection at the dayside magnetospheric cusps: magnetic merging and cross-field diffusion. These two mechanisms are experimentally distinguishable in that they produce different latitudinal distributions of particles penetrating to the low-altitude cusp. An examination of proton and electron measurements obtained by the AE-C satellite in the low-altitude dayside cusp reveals evidence of both types of injection processes. A majority of the injection events, especially the more intense fluxes, are best explained by a merging injection model in which cusp particles are confined to the poleward side of the last closed field line and have a characteristic energy that decreases with increasing latitudinal distance from the last closed field line. Less frequent and less intense injection events are better explained in terms of a diffusive injection of cusp particles onto closed dayside field lines with a characteristic energy that increases with increasing latitudinal distance from the last closed field line. Although diffusion appears to be quantitatively less important than merging in terms of the instantaneous particle injection rate, cross-field diffusion nevertheless appears to proceed at an unexpectedly fast rate, possibly exceeding the Bohm diffusion limit.

Reiff, P. H.↗
NASA NTRS1975

In situ measurements of plasma drift velocity and enhanced NO/+/ in the auroral electrojet by the Bennett spectrometer on AE-C

Simultaneous measurements of ion composition and plasma drift velocity by the Bennett mass spectrometer on the Atmosphere Explorer-C satellite reveal a direct correlation between enhancements in NO(+) concentration and ion drift velocity in the southern auroral oval. Low altitude (137 to 250 km) data obtained between 1700 and 2400 hr magnetic local time on October 22, 1974, reveal a region of westward plasma flow at velocities up to 1.3 km/s between 62 and 68 deg invariant latitude, with corresponding NO(+) enhancements of up to a factor of 20. A narrow region of reverse flow at about 0.9 km/s was also measured. These drift observations are consistent with convective flow patterns derived from electric field measurements, and their correlation with NO(+) appears to support the suggestion that NO(+) enhancements would be expected in regions of drift owing to the dependence on ion energy of the reaction O(+) + N2 yields NO(+) + N.

Brinton, H. C.↗
NASA NTRS2016

Magnetospheric State of Sawtooth Events

Magnetospheric sawtooth events, first identified in the early 1990s, are named for their characteristic appearance of multiple quasiperiodic intervals of slow decrease followed by sharp increase of proton differential energy fluxes in the geosynchronous region. The successive proton flux oscillations have been interpreted as recurrences of stretching and dipolarization of the nightside geomagnetic field. Due to their often extended intervals with 210 cycles, sawteeth occurrences are sometimes referred to as a magnetospheric mode. While studies of sawtooth events over the past two decades have yielded a wealth of information about such events, the magnetospheric state conditions for the occurrence of sawtooth events and how sawtooth oscillations may depend on the magnetospheric state conditions remain unclear. In this study, we investigate the characteristic magnetospheric state conditions (specified by Psw interplanetary magnetic field (IMF) Btot, IMF Bz Vsw, AE, Kp and Dst, all time shifted with respect to one another) associated with the intervals before, during, and after sawteeth occurrences. Applying a previously developed statistical technique, we have determined the most probable magnetospheric states propitious for the development and occurrence of sawtooth events, respectively. The statistically determined sawtooth magnetospheric state has also been validated by using out-of-sample events, confirming the notion that sawtooth intervals might represent a particular global state of the magnetosphere. We propose that the sawtooth state of the magnetosphere may be a state of marginal stability in which a slight enhancement in the loading rate of an otherwise continuous loading process can send the magnetosphere into the marginally unstable regime, causing it to shed limited amount of energy quickly and return to the marginally stable regime with the loading process continuing. Sawtooth oscillations result as the magnetosphere switches between the marginally stable (loading) and unstable (unloading) phases.

Fung, Shing F.↗
NASA NTRS1979

Gravity wave propagation in a diffusively separated atmosphere with height-dependent collision frequencies

Numerical calculations of gravity wave propagation through a two-component thermosphere with vertically-varying inter-species collision frequencies are performed using a direct integration method. Reflection of upgoing gravity wave energy into downgoing gravity waves appears to be small though nonnegligible at typical thermospheric periods and wavelengths. Coupling into diffusion waves is completely insignificant in most cases and may be determined in part by the relative abundance of the minor species. Temperature perturbation differences between species can be greater than 10% above 300 km altitude even though coupling into diffusion waves is small. Diffusive dissipation of gravity wave energy can be significant in the lower thermosphere and may be comparable to dissipation by viscosity and heat conduction below about 225 km altitude. Heating by diffusive dissipation may also be comparable to direct heating by solar radiation in the lower thermosphere. As a result of dissipative filtering of long-period and short-wavelength waves and the sensitivity of He-N2 density perturbation phase differences to diffusion, the AE-C satellite wave observations can only be fit by internal gravity waves with periods no greater than about 25 min and horizontal wavelengths no less than about 200 km.

Del Genio, A. D.↗
NASA NTRS1985

A sun-aligned arc observed by DMSP and AE-C

On May 12, 1977, 8 minutes after a DMSP satellite photographed a sun-aligned auroral arc in the southern polar cap, AE-C crossed over the same arc. Precipitating electrons were observed with a peak energy flux of 0.94 erg per sq cm s but with no clear monoenergetic beam, and coincident ion precipitation was measured at energies of a few keV. A very sharp ion convection reversal was found coincident with the particle precipitation and embedded in a region of constant antisunward flow. Magnetic field data indicate that the arc occurred during the recovery phase of a weak magnetic storm, with the IMF in a toward sector and the Z component nearly zero. The data are consistent with a source of particles at altitudes of the order of 5-8 R(E) on field lines containing the plasma sheet boundary layer. The electron spectra do not indicate the existence of an electrostatic potential along the magnetic field lines projecting from the arc. The electrodynamic properties associated with the arc appear to be consistent with a simple model in which field-aligned currents are required along any boundary where the horizontal ionospheric current diverges.

Hoffman, R. A.↗
DOE OSTI2026

On FIRE mode in KSTAR

We report on the status of Fast Ion Regulated Enhancement (FIRE) mode experiments in the Korea Superconducting Tokamak Advanced Research. This regime is being developed for high-performance, steady-state operation which features a stationary ion internal transport barrier, enabling a central ion temperature approaching 10 keV to be sustained for up to 50 s, without the need for delicate profile control and with no significant impurity accumulation. As its key novelty lies in the significant contribution of fast ions that stabilize core turbulence, the regime has been named FIRE mode. To achieve this regime, neutral beam injection is applied at moderate power levels near the L–H power threshold, while maintaining low plasma density to avoid the L–H transition. The scenario is typically established in diverted magnetic configurations. The core features of FIRE mode were investigated through power balance analysis and fluctuation measurements, revealing a clear transport bifurcation in the ion channel. At the plasma edge, FIRE mode occasionally exhibits I-mode characteristics, particularly in unfavorable magnetic null configurations with q 95 ∼ 4, including the presence of weakly coherent modes. In terms of MHD activity, sawtooth oscillations are observed but appear to be stabilized during the high-performance phase. Fast ion-driven Alfvénic eigenmodes (AEs), indicated by strong frequency chirping near 200 kHz, are also observed. Additionally, lower-frequency MHD activities, distinct from the fast ion-driven AEs, are present and have some influence on plasma performance. The enhancement of core confinement is primarily attributed to fast ion effects, which were evaluated with respect to dilution, alpha stabilization, and resonant interactions with turbulence using gyrokinetic analyses. Among these, the dilution effect was found to be the most dominant. The characteristics of FIRE mode were compared with those of other hot ion plasma scenarios, such as supershot and hot ion mode. While they share many similarities, FIRE mode is distinguished by the accessibility to conditions with T i ≈ T e , presence of I-mode edge features, and its long-duration sustainment. Predictive simulations of FIRE mode were performed using integrated transport modeling with TRIASSIC, employing the TGLF anomalous transport model. These simulations confirmed the critical role of fast ions in achieving this regime. The future prospect of FIRE mode for application in fusion reactors is discussed, with an emphasis on possibly extending the regime to higher density operation.

FIRE mode↗