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At least 253 records · Page 14

Understanding the Chemistry of PAHs in H2O Ice

Polycyclic aromatic hydrocarbons (PAHs) can be incorporated into H O ice grains and mantles found in dense molecular clouds, comets, interplanetary dust particles (IDPs), and many Solar System objects. However, laboratory infrared (IR) spectroscopic studies of PAHs in ices is still a relatively young field. Early research efforts have shown the rich chemistry of PAHs in H O to be dependent on PAH concentration, with the concentration impacting everything from IR band shifts to the photoproducts produced [1-6]. Similarly, research suggests that a potential top-down synthesis route for complex organic molecules or COMs found within solar systems is possible from PAHs in water ice [7]. In order to fully exploit the observations from the James Webb Space Telescope (JWST) more IR studies of PAHs in H O ice under relevant astrophysical conditions and planetary systems are needed. The NASA ICEE (Institute for Carbon Evolution Experiments), formerly the NASA Ames PAH IR Laboratory, has been at the forefront of this field. Starting in 2019, just before the COVID-19 shutdown, the ICEE laboratory underwent a major renovation, gearing it towards in-depth PAHs in H O ice research under relevant solar systems and interstellar conditions. The ICEE facility enables us to study the processing of PAHs in H O ice using UV photons and charged particle (electron) irradiation either singly or in combination under ultra-high vacuum and low temperature (15K). We use in-situ measurements with IR, Raman, and mass spectra by which we monitor the chemistry of PAHs in H O ice before, during and after the irradiation. This presentation will summarize the past work regarding PAHs in ices and provide an update on the latest ICEE research results in this area, outlining a roadmap for future research efforts.

Andrew Mattioda↗

Evolution of dislocations during the rapid solidification in additive manufacturing

Materials processed by fusion-based additive manufacturing (AM) typically exhibit relatively high dislocation densities, along with cellular structures and elemental segregation. This representative structural feature significantly influences material performance; however, post-mortem microstructure characterizations of AM materials cannot capture the dynamic evolution of dislocations during the manufacturing process, thereby offering limited mechanism-based guidance for further advancing AM techniques and facilitating the qualification and certification of AM products. In this study, we conduct operando high-energy synchrotron X-ray diffraction experiments on wire-laser directed energy deposition of 316 L stainless steel. Through a unique configuration, our operando synchrotron experiments semi-quantitatively probe the dislocation density in solid phases and their dynamic changes during solidification and subsequent cooling. By integrating this advanced synchrotron technique with multi-physics simulation, in-situ neutron diffraction, and multi-scale electron microscopy characterization, our mechanistic study aims to elucidate the effects of rapid cooling and subsequent thermal cycling on the dislocation generation and evolution.

36 MATERIALS SCIENCE↗

Swift

Swift is a fast Fourier transform based spectral solver based on the MOOSE framework. It supports GPU accelerated semi-implicit solves of partial differential equations, such as those used for phase field mesoscale microstructure evolution.

Schwen, Daniel [Idaho National Laboratory (INL), I↗

Influence of Local Inhomogeneity of Thermomechanical Treatment Conditions on Microstructure Evolution in Aluminum Alloys

The influence of local inhomogeneity of the stress–strain condition on structure and texture evolution during thermomechanical treatment of aluminum alloys is studied in this work. For this purpose, laboratory rolling and plane strain tests that simulated roughing mill thermomechanical modes were performed. For all processes, the local inhomogeneity of structure evolution was estimated. For this purpose, x-ray texture analysis, EBSD and optical microscopy were used. Additionally, the calculations which allow to evaluate local inhomogeneity of stress–strain conditions for the each process were performed. The experimental results were compared with mathematical simulation output. They indicated structure and texture evolution inhomogeneities, especially during the plane strain and industrial rolling processes. In the plane strain test, typical local deformation zones occurred with different resulting grain size and texture effects than those observed in both rolling processes. This difference was mainly associated with different stress states, strain intensity and strain rate distribution throughout the deformation zone. This study demonstrated that the inhomogeneity of these parameters has a strong impact on structure and texture evolution in the first stage of thermomechanical treatment. In the center layer, laboratory rolling could adequately generate the structure and texture effects observed during rolling of ingots in a commercial mill. Plane strain tests can generate useful results only in the case of adequate choice of sample geometry.

36 MATERIALS SCIENCE↗

Expansion dynamics and chemistry evolution in ultrafast laser filament produced plasmas

Laser ablation in conjunction with optical emission spectroscopy is a potential non-contact, standoff detection method for all elements in the periodic table and certain isotopes such as radionuclides. Currently, significant development efforts are on-going to use ultrafast laser filaments for remote sensing. The application of filaments is of particular interest in extending the range of stand-off capability associated with elemental and isotopic detection via laser-induced breakdown spectroscopy. In this study, we characterize the expansion dynamics and chemical evolution of filament-produced uranium (U) plasmas. Laser filaments are generated in the laboratory by loosely focusing 35 femtosecond (fs), 6 milli Joule (mJ) pulses in air. Two-dimensional spectrally-integrated and time-resolved imaging was performed to study hydrodynamics and evolution of U atomic and UO molecular emission in filament-produced U plasmas. Our results highlight that filament ablation of U plasmas gives a cylindrical plasma plume morphology with an appearance of plume splitting into slow and fast moving components at later times of its evolution. Emission from the slow-moving region shows no distinct spectral features (i.e. broadband-like) and is contributed in part by nanoparticles generated during ultrafast laser ablation. Additionally, we find U atoms and U oxide molecules (i.e. UO, UxOy) co-exist in the filament produced plasma, which can be attributed to the generation of low-temperature plasma conditions during filament ablation

(140.3440) Laser-induced breakdown, (280.5395) Pla↗

Alkali-silica reaction products and cracks: X-ray micro-tomography-based analysis of their spatial-temporal evolution at a mesoscale

In this study, we propose a laboratory-scale methodology, based on X-ray micro-tomography and caesium (Cs) as a contrast agent, to advance the understanding of cracking due to alkali-silica reaction (ASR) in concrete. The methodology allows achieving a completely non-destructive and time-lapse characterization of the spatial-temporal patterns of both the cracks and the ASR products. While Cs addition slightly accelerated the ASR kinetics, the crack patterns, with and without Cs addition, were statistically equivalent. Cracks with ASR products appeared first in the aggregates, close to the interface with the cement paste. They propagated afterwards towards the aggregates interior. Some products were then extruded for several mm into air voids and cracks in the cement paste. This process suggests that, in the early stage, the ASR products may be a low-viscosity gel that can flow away from the source aggregate and may settle later elsewhere as a rigid phase, upon calcium uptake.

36 MATERIALS SCIENCE↗

Mars - The role of the regolith in volatile storage and atmospheric evolution

Earth-based observations of the optical properties of Mars, laboratory alteration experiments, Mariner 9 data, and Viking lander observations are reviewed which indicate the existence of hydrated minerals on the Martian surface. The problem of estimating the total inventory of H2O, CO2, and other volatiles that may be stored in the Martian regolith is discussed, and morphological evidence is cited which supports the possible occurrence of hard-frozen permafrost in some areas on Mars. Physical adsorption of CO2 in the Martian regolith is considered, buffering of atmospheric pressure by regolith-atmosphere reequilibration is examined, and the problem of the exceedingly low inventory of Ar-36 in the Martian atmosphere is investigated. The possibility is considered that earth's degassing history may have had a larger component of long-diffusion-path degassing from a large hot body while the Martian surface inventory may have received a proportionately greater contribution from volatization of accreting particles.

Fanale, F. P.↗

First-Principles Insights into Proton-Coupled Electron Transfer versus Hydrogen Evolution Reaction Selectivity from a Base-Appended Cobaltocene Mediator

Performing selective proton-coupled electron transfer (PCET) to substrates such as N 2 , CO 2 , and unsaturated organic molecules under electrochemical conditions requires the suppression of the competing hydrogen evolution reaction (HER). To address this challenge, our laboratory previously demonstrated a PCET mediator strategy using a dimethylaniline-appended cobaltocene complex, [(CpCoCp NMe2 )H] + , which performs selective reductive chemistry while suppressing the HER. However, the origin of the suppressed, yet still observable, HER has not been thoroughly established. In this work, we perform density functional theory (DFT) calculations to elucidate the HER mechanism involving this redox mediator and to provide atomistic insights into the bifurcation between the PCET and HER pathways. We find that protonation of the aniline moiety to form [CpCoCp NMe2H ] + is more favorable, both kinetically and thermodynamically, than formation of the ring-protonated species [(CpCo(Cp-H) NMe2 )] + . Furthermore, PCET to acetophenone is energetically more favorable via [CpCoCp NMe2H ] + than via [(CpCo(Cp-H) NMe2 )] +1/0 . In contrast, the most favorable HER pathway involves the ring-protonated Co(I) species. These results offer mechanistic insights into HER versus PCET bifurcation and establish guiding principles for designing PCET mediators for selective electroreductive transformations.

evolution reactions↗

Electrification Futures Study Flexible Load Profiles

This data set includes hourly profiles for flexible load developed for the Electrification Futures Study (EFS). The load profiles represent projected end-use electricity demand that is assumed to be flexible (i.e., can be shifted throughout a day) for various scenarios of flexibility (Base, Enhanced), electrification (Reference, Medium, High), and technology advancement (Slow, Moderate, Rapid), and were developed as inputs into the ReEDS model. The quantity of flexible load is estimated using assumptions on the level of flexibility and customer participation within each subsector modeled in the EFS. Detailed assumptions and modeling implementation will be documented in ongoing EFS analyses. Flexible load profiles are provided for a subset of years (2018, 2020, 2024, 2030, 2040, 2050) and are aggregated to the state and sector level. Total electricity load profiles can be found in a related EFS data set (https://dx.doi.org/10.7799/1593122). NOTE: Due to the file size, Mac users may experience issues decompressing the zip files using the Mac Archive Utility. In those cases, decompressing using the command line is recommended. - Mai, Trieu, Paige Jadun, Jeffrey Logan, Colin McMillan, Matteo Muratori, Daniel Steinberg, Laura Vimmerstedt, Ryan Jones, Benjamin Haley, and Brent Nelson. 2018. Electrification Futures Study: Scenarios of Electric Technology Adoption and Power Consumption for the United States. National Renewable Energy Laboratory. NREL/TP-6A20-71500. https://doi.org/10.2172/1459351. - Murphy, Caitlin, Trieu Mai, Yinong Sun, Paige Jadun, Matteo Muratori, Brent Nelson, Ryan Jones. Forthcoming. Electrification Futures Study: Scenarios of Power System Evolution and Infrastructure Development for the United States. National Renewable Energy Laboratory. - Sun, Yinong, Paige Jadun, Brent Nelson, Matteo Muratori, Caitlin Murphy, Jeffrey Logan, and Trieu Mai. Forthcoming. Electrification Futures Study: Methodological Approaches for Assessing Long-Term Power System Impacts of End-Use Electrification. National Renewable Energy Laboratory.

buildings↗

Natural evidence for chemical and early biological evolution

Oparin (1924) and Haldane (1929) have independently hypothesized that life arose under reducing conditions through an evolutionary sequence of events involving increasingly complex organic substances. The natural evidence for this hypothesis of chemical evolution is considered, giving particular attention to tangible samples which have been chemically analyzed in earth-bound laboratories. It is found that meteorites provide naturally occurring evidence in support of chemical evolution, but not of biological evolution. Studies on the early Precambrian Swaziland Sequence and the Bulawayan System of southern Africa provide evidence for very early biological evolution.

Kvenvolden, K. A.↗

Evolution of Interstellar Grains

During the past two decades observations combined with laboratory simulations, have revolutionized our understanding of interstellar ice and dust, the raw materials from which planets, comets and stars form. Most interstellar material is concentrated in large molecular clouds where simple molecules are formed by dust-grain and gas-phase reactions. Gaseous species striking the cold (10K) dust stick, forming an icy grain mantle. This accretion, coupled with UV photolysis, produces a complex chemical mixture containing volatile, non-volatile, and isotopically fractionated species. Ices in molecular clouds contain the very simple molecules H2O, CH3OH, CO, CO2, H2, and perhaps some NH3 and H2CO, as well as more complex species. The evidence for these compounds, as well as carbon-rich materials, will be reviewed and the possible connections with comets and meteorites will be presented in the first part of the talk . The second part of the presentation will focus on interstellar/precometary ice photochemical evolution and the species likely to be found in comets. The chemical composition and photochemical evolution of realistic interstellar/pre-cometary ice analogs will be discussed. Ultraviolet photolysis of these ices produces H2, H2CO, CO2, CO, CH4, HCO, and more complex molecules. When ices representative of interstellar grains and comets are exposed to UV radiation at low temperature a series of moderately complex organic molecules are formed in the ice including: CH3CH2OH (ethanol), HC(=O)NH2 (formamide), CH3C(=O)NH2 (acetamide), and R-C=N (nitriles). Several of these are already known to be in the interstellar medium, and their presence indicates the importance of grain processing. After warming to room temperature an organic residue remains. This is composed primarily of hexamethylenetetramine (HMT, C6H12N4), with lesser amounts of polyoxymethylene-related species (POMs), amides, and ketones. This is in sharp contrast to the organic residues produced by irradiating unrealistic interstellar ice analogs or thermally promoted polymerization-type reactions in unirradiated realistic ice mixtures.

Allamandola, Lou J.↗

Experimental Investigation of Low-Frequency Distributed Acoustic Strain-Rate Responses to Propagating Fractures

Summary Low-frequency distributed acoustic sensing (LF-DAS) responds to strain changes due to far-field fracture propagation. To better understand the LF-DAS response to fracture propagation, we performed laboratory-scale hydraulic fracture experiments with embedded optical strain sensors. The objectives of this research are to generate hydraulic fractures of known geometry, measure the strain response along the embedded fiber-optic cable comparable to LF-DAS measurements, and use the results to inform the interpretation of field-derived LF-DAS data. The experiments were conducted in unconfined transparent cubic blocks with a dimension of 8 in. on each side. The block was made of transparent epoxy to visualize the fracture propagation. Fiber-optic sensing cables were embedded in the block at different distances to the source of injection. We injected dyed water through an injection tubing to generate a transverse, radial fracture along an initial flaw. An optical interrogator recorded the response of offset fiber Bragg grating (FBG) strain sensors normal to the plane of the fracture. The strain data were visualized on a waterfall plot, akin to visualizations of field-derived LF-DAS data. Dimensional analysis was used to scale the laboratory results to field conditions. We compared the evolution of the strain response at the fiber-optic cable, injection pressure, and rate with known fracture geometry. The measured strains were compared with Sneddon’s (1946) linear elastic solution for a penny-shaped crack and found to follow this behavior. The generated radial fractures in transparent media can be modeled with Sneddon’s linear elastic radial fracture model and a Mode I critical stress intensity factor. The LF-DAS characteristic response of a narrowing region of extension surrounded by compression was exhibited as a fracture that approached and intersected the fiber-optic cable. The experimentally derived strain and strain-rate waterfall plots with known fracture geometry, injection rate, and pressure response provide insight in understanding LF-DAS responses in the field. Furthermore, we developed a method to estimate fracture geometry evolution from the fiber-optic strain data and validated the method against the experimental data.

Engineering↗

Real Time Degassing of Rock during Deformation

An experimental system we developed combines triaxial rock deformation and mass spectrometry to measure noble gas flow before, during, and after rock fracture. Geogenic noble gas is released during triaxial deformation (real time) and is related to volume strain and acoustic emissions. The noble gas release then represents a signal of deformation during its stages of development. Noble gases are contained in most crustal rock at inter and intra granular sites. Their release during natural and man-made stress and strain changes represents a signal of deformation in brittle and semi-brittle conditions. The noble gas composition depends on lithology, geologic history, age of the rock, and fluids present. Uranium, thorium and potassium-40 concentrations in the rocks also affect the production of radiogenic noble gases (4He, Ar). Noble gas emission and its relationship to crustal processes have been studied for many years in the geologic community including correlations to tectonic velocities and qualitative estimates of deep permeability from surface measurements, finger prints of nuclear weapon detonation, and as a potential precursory signal to earthquakes attributed to gas release due to pre-seismic stress, dilatancy and/or fracturing of the rock. Helium emission has been shown as a precursor of volcanic activity. We present empirical results/relationships of specimen strain, microstructural evolution, acoustic emissions, and noble gas release from laboratory triaxial experiments performed upon a granite and a young basalt, bedded salt, and a marine shale.

58 GEOSCIENCES↗

TESS Discovery of a Super-Earth and Three Sub-Neptunes Hosted by the Bright, Sun-like Star HD 108236

We report the discovery and validation of four extrasolar planets hosted by the nearby, bright, Sun-like (G3V) star HD 108236 using data from the Transiting Exoplanet Survey Satellite (TESS). We present transit photometry, reconnaissance, and precise Doppler spectroscopy, as well as high-resolution imaging, to validate the planetary nature of the objects transiting HD 108236, also known as the TESS Object of Interest (TOI) 1233. The innermost planet is a possibly rocky super-Earth with a period of 3.79523{sub −0.00044}{sup +0.00047} days and has a radius of 1.586 ± 0.098 R {sub ⊕}. The outer planets are sub-Neptunes, with potential gaseous envelopes, having radii of 2.068{sub −0.091}{sup +0.10} R {sub ⊕}, 2.72 ± 0.11 R {sub ⊕}, and 3.12{sub −0.12}{sup +0.13} R {sub ⊕} and periods of 6.20370{sub −0.00052}{sup +0.00064} days, 14.17555{sub −0.0011}{sup +0.00099} days, and 19.5917{sub −0.0020}{sup +0.0022} days, respectively. With V and K {sub s} magnitudes of 9.2 and 7.6, respectively, the bright host star makes the transiting planets favorable targets for mass measurements and, potentially, for atmospheric characterization via transmission spectroscopy. HD 108236 is the brightest Sun-like star in the visual (V) band known to host four or more transiting exoplanets. The discovered planets span a broad range of planetary radii and equilibrium temperatures and share a common history of insolation from a Sun-like star (R {sub ⋆} = 0.888 ± 0.017 R {sub ⊙}, T {sub eff} = 5730 ± 50 K), making HD 108236 an exciting, opportune cosmic laboratory for testing models of planet formation and evolution.

47 OTHER INSTRUMENTATION↗

Images in the rocket ultraviolet - The initial helium abundance and distance modulus of the globular cluster M5 from photometry of horizontal-branch stars

A natural laboratory for the study of postmain-sequence evolution of low-mass (less than one solar mass) metal-poor stars is provided by globular clusters. These clusters are, therefore, a critical aid for developing an understanding of advanced stages of stellar evolution and of the chemical evolution of the Galaxy. Bohlin et al. (1983) have described a study of the postasymptotic branch star near the center of M5. The present investigation is concerned with the fainter horizontal-branch stars. The observations were made with the aid of a rocket-borne 38 cm f/9.0 Ritchey-Chretien telescope. Attention is given to payload and flight data, preflight bandpass calibration, the reduction of flight data, star selection, position measurement, photometry, the minimum observed horizontal-branch mass and inferences on mass loss, and individual UV-bright stars.

Bohlin, R. C.↗

Interplanetary Coronal Mass Ejection Observed at STEREO-A, Mars, Comet 67P/Churyumov-Gerasimenko, Saturn,and New Horizons En Route to Pluto: Comparison of Its Forbush Decreases at 1.4, 3.1, and 9.9 AU

We discuss observations of the journey throughout the Solar System of a large interplanetary coronal mass ejection (ICME) that was ejected at the Sun on 14 October 2014. The ICME hit Mars on 17 October, as observed by the Mars Express, Mars Atmosphere and Volatile EvolutioN Mission (MAVEN), Mars Odyssey, and Mars Science Laboratory (MSL) missions, 44 h before the encounter of the planet with the Siding-Spring comet, for which the space weather context is provided. It reached comet 67P/Churyumov-Gerasimenko, which was perfectly aligned with the Sun and Mars at 3.1 AU, as observed by Rosetta on 22 October. The ICME was also detected by STEREO-A on 16 October at 1 AU, and by Cassini in the solar wind around Saturn on the 12 November at 9.9 AU. Fortuitously, the New Horizons spacecraft was also aligned with the direction of the ICME at 31.6 AU. We investigate whether this ICME has a nonambiguous signature at New Horizons. A potential detection of this ICME by Voyager 2 at 110-111 AU is also discussed. The multispacecraft observations allow the derivation of certain properties of the ICME, such as its large angular extension of at least 116deg, its speed as a function of distance, and its magnetic field structure at four locations from 1 to 10 AU. Observations of the speed data allow two different solar wind propagation models to be validated. Finally, we compare the Forbush decreases (transient decreases followed by gradual recoveries in the galactic cosmic ray intensity) due to the passage of this ICME at Mars, comet 67P, and Saturn.

Witasse, O.↗

TESS-Keck Survey. V. Twin Sub-Neptunes Transiting the Nearby G Star HD 63935

We present the discovery of two nearly identically sized sub-Neptune transiting planets orbiting HD 63935, abright(V=8.6 mag), Sun-like(Teff=5560 K)star at 49 pc. TESS identified thefirst planet, HD 63935 b(TOI-509.01), in Sectors 7 and 34. We identified the second signal(HD 63935 c)in Keck High Resolution EchelleSpectrometer and Lick Automated Planet Finder radial velocity data as part of our follow-up campaign. It wassubsequently confirmed with TESS photometry in Sector 34 as TOI-509.02. Our analysis of the photometric andradial velocity data yielded a robust detection of both planets with periods of 9.0600±0.007 and 21.40±0.0019days, radii of 2.99±0.14 and 2.90±0.13R⊕, and masses of 10.8±1.8 and 11.1±2.4M⊕. We calculated densities for planets b and c consistent with a few percent of the planet mass in hydrogen/helium envelopes. Wealso describe our survey’s efforts to choose the best targets for James Webb Space Telescope atmospheric follow-up. These efforts suggest that HD 63935 b has the most clearly visible atmosphere of its class. It is the best targetfor transmission spectroscopy(ranked by the transmission spectroscopy metric, a proxy for atmosphericobservability)in the so far uncharacterized parameter space comprising sub-Neptune-sized(2.6R⊕<Rp<4R⊕),moderately irradiated(100F⊕<Fp<1000F⊕)planets around G stars. Planet c is also a viable target fortransmission spectroscopy, and given the indistinguishable masses and radii of the two planets, the system servesas a natural laboratory for examining the processes that shape the evolution of sub-Neptune planets.

Nicholas Scarsdale↗

Dynamic Human-in-the-Loop Simulated Nuclear Power Plant Thermal Dispatch System Demonstration and Evaluation Study

An Idaho National Laboratory research team performed a human-in-the-loop study with two formerly licensed retired operators to evaluate thermal power dispatch operations supported by the modified GSE Systems GPWR plant simulator. Virtual representations of the analog control panels were presented on touch-screen bays configured to mimic the control room layout in the newly renovated Human Systems Simulation Laboratory. The operators performed 15 scenarios covering normal evolutions to transition the plant from full turbine operation to joint turbine and thermal power dispatch operations in addition to transient response scenarios induced with simulated faults to evaluate the impact of thermal power dispatch system on operator and plant responses. A prototype human-system interface (HSI) was developed and displayed in tandem with the virtual analog panels to support the operators executing the procedurally drive evolutions and transient responses. An interdisciplinary team of operations experts, nuclear engineers, and human factors experts observed the operators performing the scenarios to evaluate the operations. Only a preliminary analysis of the results has been performed. The full analysis will be shared in a milestone report scheduled for release at the end of September; however, some high-level conclusions were readily available. Two high level findings for the system design were captured in the study. The manual control supported by the HSI to transition from standard operations to thermal power dispatch operation imposed a considerable amount of workload on the operators due to tedious manual valve manipulations and system monitoring required to verify their intended effect. An additional operator would be required in the control room to support the daily evolution. Automatic control for the transition was deemed a requirement for plant adoption without imposing additional staffing costs. The second finding was the necessity for an automatic thermal power dispatch system trip isolation function linked to a turbine and reactor trip signal. The operators completed scenarios with automatic isolation functionality and manually required actuation of the thermal power dispatch system. The operator response was sufficiently slower in the manual trip condition, such that operators were unable to manually actuate key post trip safety functions an indicate a degraded control capability that should be avoided. With an automatic trip signal little to no impact of the thermal power dispatch system was identified on the primary plant response and therefore the system could be readily and safely adopted. Together these two findings represent the need to support the adoption of thermal power dispatch capability into existing operations by leveraging automation to augment any additional operator tasking required to control and monitor an additional system beyond existing operations.

99 GENERAL AND MISCELLANEOUS↗