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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Disorder-induced heating in molecular atmospheric pressure plasmas

Abstract Recent work has shown that ions are strongly coupled in atmospheric pressure plasmas when the ionization fraction is sufficiently large, leading to a temperature increase from disorder-induced heating (DIH) that is not accounted for in standard modelling techniques. Here, we extend this study to molecular plasmas. A main finding is that the energy gained by ions in DIH gets spread over both translational and rotational degrees of freedom on a nanosecond timescale, causing the final ion and neutral gas temperatures to be lower in the molecular case than in the atomic case. A model is developed for the equilibrium temperature that agrees well with molecular dynamics simulations. The model and simulations are also applied to pressures up to ten atmospheres. We conclude that DIH is a significant and predictable phenomena in molecular atmospheric pressure plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Polar Aerosol Vertical Structures and Characteristics Observed with a High Spectral Resolution Lidar at the ARM NSA Observatory

Aerosol vertical distributions impact both the direct and indirect radiative effects of aerosols. High Spectra Resolution Lidar (HSRL) separates between atmospheric molecular signals and aerosol particle signals and therefore can provide reliable measurements of aerosol properties. Six years of HSRL measurements between 2014 and 2019 from the Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) North Slope of Alaska (NSA) atmospheric observatory at Utqiaqvik are used to statistically analyze Arctic aerosol vertical distributions. The annual cycle of aerosol vertical distributions in terms of aerosol particulate backscatter coefficient ($β_p$), lidar scattering ratio (SR), and aerosol particulate depolarization ratio ($δ_p$) profiles at the wavelength of 532 nm shows that Arctic Haze events are prevalent in later winter and spring at the NSA site. Mineral dust is frequently presented in strong aerosol layers in the spring, fall, and winter seasons. Over the summer season, the NSA site has large aerosol loadings that are dominated by small spherical aerosol particles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Validating continuum theory for Cottrell atmosphere solute drag by molecular dynamics simulations

When a dislocation moves through a field of mobile solute atoms, solutes segregate to the dislocation and form Cottrell atmospheres which exert solute drag forces. Over the last 70 years, continuum theory has been used extensively to estimate these drag forces and their dependence on the dislocation velocity, however few prior works have validated the accuracy of continuum theories. Here, in this work, molecular dynamics (MD) simulations of dislocation motion in face-centered cubic Ni containing interstitial H atoms were performed in order to test the accuracy of continuum theory predictions. Our results demonstrate that continuum theory provides an accurate estimate of the solute drag force for velocities below the critical velocity at which the solute drag force is maximized. Above the critical velocity, continuum theory systematically deviates from MD. Additional analysis reveals that this deviation results from the multi-valued and unstable nature of solute drag under load control, and also from the transition to random solute drag which occurs at high velocities.

Dislocations↗
DOE OSTI2020

Spatially resolved density measurements of singlet delta oxygen in a non-equilibrium atmospheric pressure plasma jet by molecular beam mass spectrometry

Singlet delta oxygen (O 2 (a 1 Δ g )), the first electronically excited state of O 2 , plays an important role in many applications. We report the first measurements of absolute densities of O 2 (a 1 Δ g ) in an atmospheric pressure plasma jet (APPJ) by molecular beam mass spectrometry (MBMS). The ability to measure axial and radial profiles of O 2 (a 1 Δ g ) impinging on a substrate in the effluent of the APPJ is a key advantage of the MBMS diagnostic method over previously reported optical methods. Here, the measured large O 2 (a 1 Δ g ) densities in the APPJ effluent, up to one order of magnitude higher than the O density, underline the potential importance of O 2 (a 1 Δ g ) in many applications using APPJs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

On the Utility of Transmission Color Analysis i: Differentiating Super-Earths and Sub-Neptunes

The majority of exoplanets found to date have been discovered via the transit method, and transmission spectroscopy represents the primary method of studying these distant worlds. Currently, in-depth atmospheric characterization of transiting exoplanets entails the use of spectrographs on large telescopes, requiring significant observing time to study each planet. Previous studies have demonstrated trends for solar system worlds using color–color photometry of reflectance spectra, as well as trends within transmission spectra for hot Jupiters. Building on these concepts, we have investigated the use of transmission color photometric analysis for efficient, coarse categorization of exoplanets and for assessing the nature of these worlds, with a focus on resolving the bulk composition degeneracy to aid in discriminating super-Earths and sub-Neptunes. We present our methodology and first results, including spectrum models, model comparison frameworks, and wave band selection criteria. We present our results for different transmission “color” metrics, filter selection methods, and numbers of filters. Assuming noise-free spectra of isothermal atmospheres in chemical equilibrium, with our pipeline, we are able to constrain atmospheric mean molecular weight in order to distinguish between super-Earth and sub-Neptune atmospheres with >90% overall accuracy using specific low-resolution filter combinations, . We also found that increasing the number of filters does not substantially impact this performance. This method could allow for broad characterization of large numbers of planets much more efficiently than current methods permit, enabling population- and system-level studies. Additionally, data collected via this method could inform follow-up observing time by large telescopes for more detailed studies of worlds of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Detection of an Atmosphere on a Rocky Exoplanet

We report the detection of an atmosphere on a rocky exoplanet, GJ 1132 b, which is similar to Earth in terms of size and density. The atmospheric transmission spectrum was detected using Hubble WFC3 measurements and shows spectral signatures of aerosol scattering, HCN, and CH{sub 4} in a low mean molecular weight atmosphere. We model the atmospheric loss process and conclude that GJ 1132 b likely lost the original H/He envelope, suggesting that the atmosphere that we detect has been reestablished. We explore the possibility of H{sub 2} mantle degassing, previously identified as a possibility for this planet by theoretical studies, and find that outgassing from ultra-reduced magma could produce the observed atmosphere. In this way we use the observed exoplanet transmission spectrum to gain insights into magma composition for a terrestrial planet. The detection of an atmosphere on this rocky planet raises the possibility that the numerous powerfully irradiated super-Earth planets, believed to be the evaporated cores of sub-Neptunes, may, under favorable circumstances, host detectable atmospheres.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

L 98-59: A Benchmark System of Small Planets for Future Atmospheric Characterization

The M3V dwarf star L 98-59 hosts three small (R < 1.6 R {sub ⊕}) planets. The host star is bright (K = 7.1) and nearby (10.6 pc), making the system a prime target for follow-up characterization with the Hubble Space Telescope (HST) and the upcoming James Webb Space Telescope (JWST). Herein, we use simulated transmission spectroscopy to evaluate the detectability of spectral features with HST and JWST assuming diverse atmospheric scenarios (e.g., atmospheres dominated by H{sub 2}, H{sub 2}O, CO{sub 2}, or O{sub 2}). We find that H{sub 2}O and CH{sub 4} present in a low mean molecular weight atmosphere could be detected with HST in one transit for the two outermost planets, while H{sub 2}O in a clear steam atmosphere could be detected in six transits or fewer with HST for all three planets. We predict that observations using JWST/NIRISS would be capable of detecting a clear steam atmosphere in one transit for each planet and H{sub 2}O absorption in a hazy steam atmosphere in two transits or less. In a clear, desiccated atmosphere, O{sub 2} absorption may be detectable for all three planets with NIRISS. If the L 98-59 planets possess a clear, Venus-like atmosphere, NIRSpec could detect CO{sub 2} within 26 transits for each planet, but the presence of H{sub 2}SO{sub 4} clouds would significantly suppress CO{sub 2} absorption. The L 98-59 system is an excellent laboratory for comparative planetary studies of transiting multiplanet systems, and observations of the system via HST and JWST would present a unique opportunity to test the accuracy of the models presented in this study.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Strong Coulomb coupling influences ion and neutral temperatures in atmospheric pressure plasmas

Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion–ion interactions are strongly coupled at ionization fractions as low as 10 –5 and that the temperature evolution is influenced by effects associated with the strong coupling. Specifically, disorder-induced heating is found to rapidly heat ions on a timescale of the ion plasma period (~10 s ps) after an ionization pulse. This is followed by the collisional relaxation of ions and neutrals, which cools ions and heats neutrals on a longer (~ns) timescale. Slight heating then occurs over a much longer (~100 s ns) timescale due to ion-neutral three-body recombination. An analytic model of the temperature evolution is developed that agrees with the simulation results. Finally, a conclusion is that strong coupling effects are important in atmospheric pressure plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Cottrell atmospheres form when solute atoms segregate to dislocations, and is one of the most basic processes by which solutes alter mechanical properties of materials. In the case of hydrogen, Cottrell atmospheres are believed to contribute to hydrogen embrittlement. Here, in this study, we use direct molecular dynamics simulations to study the formation of hydrogen Cottrell atmospheres around edge dislocations in aluminum. Using coarse-graining techniques, we resolve the temporal and spatial evolution of the hydrogen concentration field. By comparing our results with theories of Cottrell atmosphere formation and thermodynamics, we show that a repulsive, concentration-dependent H-H interaction reduces the peak atmosphere concentration at the dislocation core. Furthermore, this interaction differs significantly from the H-H interaction that is experienced in the bulk away from a dislocation.

Aluminum↗
DOE OSTI2020

The Gaia–Kepler Stellar Properties Catalog. II. Planet Radius Demographics as a Function of Stellar Mass and Age

Studies of exoplanet demographics require large samples and precise constraints on exoplanet host stars. Using the homogeneous Kepler stellar properties derived using the Gaia Data Release 2 by Berger et al., we recompute Kepler planet radii and incident fluxes and investigate their distributions with stellar mass and age. We measure the stellar mass dependence of the planet radius valley to be dlogR{sub p}/dlogM{sub ⋆} = 0.26{sub −0.16}{sup +0.21}, consistent with the slope predicted by a planet mass dependence on stellar mass (0.24–0.35) and core-powered mass loss (0.33). We also find the first evidence of a stellar age dependence of the planet populations straddling the radius valley. Specifically, we determine that the fraction of super-Earths (1–1.8 R{sub ⊕}) to sub-Neptunes (1.8–3.5 R{sub ⊕}) increases from 0.61 ± 0.09 at young ages (<1 Gyr) to 1.00 ± 0.10 at old ages (>1 Gyr), consistent with the prediction by core-powered mass loss that the mechanism shaping the radius valley operates over Gyr timescales. Additionally, we find a tentative decrease in the radii of relatively cool (F {sub p} < 150 F{sub ⊕}) sub-Neptunes over Gyr timescales, which suggests that these planets may possess H/He envelopes instead of higher mean molecular weight atmospheres. We confirm the existence of planets within the hot sub-Neptunian “desert” (2.2 R {sub ⊕} < R {sub p} < 3.8 R{sub ⊕}, F {sub p} > 650 F{sub ⊕}) and show that these planets are preferentially orbiting more evolved stars compared to other planets at similar incident fluxes. In addition, we identify candidates for cool (F {sub p} < 20 F{sub ⊕}) inflated Jupiters, present a revised list of habitable zone candidates, and find that the ages of single and multiple transiting planet systems are statistically indistinguishable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Effect of ionizing radiation on PuO2 and surrogate oxide materials under storage conditions

The stockpile of plutonium separated from used nuclear fuel amounts to many 100s of tonnes. The majority of this plutonium is stored as PuO2 powder packaged in multi-can containers. The conditions during the packaging of reprocessed PuO2 for long term storage are closely controlled to limit water uptake as radiolytic decomposition of any adsorbed water will lead to the formation of both a potentially flammable atmosphere containing molecular hydrogen as well as reactive oxygen species which may be incorporated into the oxide phase. Consequently, the safety case for the long-term storage of PuO2 requires a complete understanding of the fundamental physical, chemical and materials degradation processes occurring at the water-oxide interface inside the storage canisters. This study investigates the effect of ionizing radiation on PuO2 and various surrogate oxides under atmospheres potentially encountered in storage canisters.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Isomer-specific spectroscopy of aromatics and their resonance-stabilized radical intermediates

There are many circumstances in which complex gas-phase reaction mixtures must be interrogated and understood, including combustion, plasmas, atmospheres, and molecular clouds. Spectroscopic tools are essential to selective detection and characterization of the widening array of precursors and the reactive intermediates they generate. This research program has focused on the development and implementation of sensitive spectroscopic detection schemes that are isomer-specific and even conformation-specific. In particular, we used an array of laser-based and broadband microwave methods to carry out isomer-specific and conformation-specific spectroscopy on large flexible molecules and reactive intermediates formed by photolysis, pyrolysis, combustion, or electron-driven chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments

Nitrogen-containing ions and molecules in the gas phase have been detected in non-Earth environments such as dark molecular clouds and more recently in the atmosphere of Saturn's moon Titan. These molecules may serve as precursors to larger heterocyclic structures that provide the foundation of complex biological molecules. On Titan, molecules of m/z 66 have been detected by the Cassini mission, and species of the empirical formula C 4 H 4 N may contribute to this signature. We have characterized seven isomers of C 4 H 4 N in anionic, neutral radical, and cationic states using density functional theory. Structures were optimized using the range-separated hybrid ωB97X-V with the cc-pVTZ and aug-cc-pVTZ basis sets. Anionic and radical C4H4N favor cyclic structures with aromatic and quasi-aromatic electron arrangements, respectively. Interestingly, ionization from the radical surface to the cation induces significant changes in structural stability, and the global minimum for positively charged isomers is CH 2 CCHCNH + , a pseudo-linear species reminiscent of cyanoallene. Select formation pathways to these structures from Titan's existing or postulated gas-phase species, reactions that are also relevant for other astrophysical environments, are discussed. By characterizing C 4 H 4 N isomers, we have identified energetically stable anionic, radical, and cationic structures that may be present in Titan's atmosphere and dark molecular clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Non-catalytic oxidative depolymerization of lignin in perfluorodecalin to produce phenolic monomers

We demonstrate for the first time non-catalytic, oxidative cracking with molecular oxygen (O 2 ) to depolymerize native lignin into oxygenated phenolic monomers. Maximum monomer yield of 10.5 wt% was achieved at 250 °C after only 10 min of reaction and included vanillin, syringaldehyde, vanillic acid, and syringic acid. High rates of oxidation are attributed to the use of perfluorodecalin as solvent. Perfluorodecalin is a perfluorocarbon (PFC), characterized by their chemical stability and exceptionally high solubility for O 2 . Monomer yields were typically five-fold higher in perfluorodecalin compared to solvents more commonly employed in lignin conversion, such as methanol, butanol, acetonitrile, and ethyl acetate. Phenolic monomer production in perfluorodecalin favors high temperatures and short reaction times to prevent further oxidation of the produced monomers. Lignin oil obtained under oxidative conditions in perfluorodecalin showed lower molecular weight and smaller polydispersity compared to other solvents. Increasing the reaction time further decreased the molecular weight, while increasing reaction time in an inert atmosphere increased the molecular weight of the lignin oil. High concentrations of O 2 in perfluorodecalin not only increased lignin depolymerization but suppressed undesirable condensation reactions. Depolymerization is likely initiated by thermally induced homolytic cleavage of ether linkages in lignin to form phenoxy and carbon-based radicals. These radicals bind with O 2 as a radical scavenger and further react to form phenolic monomeric products rather than repolymerizing to large oligomers. The PFC process was scaled from 5 mL to 250 mL without any loss of yield. Because most organic compounds are not soluble in perfluorodecalin, recycling is easily achieved via liquid–liquid separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗