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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modeling the Size Distribution and Chemical Composition of Secondary Organic Aerosols during the Reactive Uptake of Isoprene-Derived Epoxydiols under Low-Humidity Condition

Reactive uptake of isoprene epoxydiols (IEPOX), which are isoprene oxidation products, onto acidic sulfate aerosols is recognized to be an important mechanism for the formation of isoprene-derived secondary organic aerosol (SOA). While a mechanistic understanding of IEPOX-SOA formation exists, several processes affecting their formation remain uncertain. Evaluating mechanistic IEPOX-SOA models with controlled laboratory experiments under longer atmospherically relevant timescales is critical. Here, we implement our latest understanding of IEPOX-SOA formation within a box model to simulate the measured reactive uptake of IEPOX on polydisperse ammonium bisulfate seed aerosols within an environmental Teflon chamber. The model is evaluated with single-particle measurements of size distribution, volume, density, and composition of aerosols due to IEPOX-SOA formation at timescales of hours. Additionally, we find that the model can simulate the growth of particles due to IEPOX multiphase chemistry, as reflected in increases of the mean particle size and volume concentrations, and a shift of number size distribution to larger sizes. The model also predicts the observed evolution of particle number mean diameter and total volume concentrations at the end of the experiment. We show that in addition to self-limiting effects of IEPOX-SOA coatings, accounting for the molar balance between inorganic and organic sulfate and mass accommodation coefficient of IEPOX are important parameters governing modeling of IEPOX-SOA formation. Thus, models which do not account for the molar sulfate balance and/or diffusion limitations within IEPOX-SOA coatings are likely to predict too high IEPOX-SOA formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Igneous activity in the early solar system

Although the main emphasis of this book is on what can be learned about the early solar system from material that has escaped secondary processing, the study of differentiated meteorites can provide unique insights into the processes of basalt generation and core formation. Such processes would have been of fundamental importance during the evolution of planetary objects, including the terrestrial planets, early in solar-system history. The properties of igneous meteorites are studied with attention given to the howardite-eucrite-diogenite (HED) suite. Geochemical and petrologic trends in those meteorites are discussed with the objective of defining the thermal and chemical evolution of the HED parent body. A major issue is the nature of the dominant source of heat in the early solar system.

Hewins, R. H.↗
DOE OSTI2021

Inter-Subunit Dynamics Controls Tunnel Formation During the Oxygenation Process in Hemocyanin Hexamers

Hemocyanin from horseshoe crab in its active form is a homo-hexameric protein. It exists in open and closed conformations when transitioning between deoxygenated and oxygenated states. Here, we present a detailed dynamic atomistic investigation of the oxygenated and deoxygenated states of the hexameric hemocyanin using explicit solvent molecular dynamics simulations. We focus on the variation in solvent cavities and the formation of tunnels in the two conformational states. By employing principal component analysis and CVAE-based deep learning, we are able to differentiate between the dynamics of the deoxy- and oxygenated states of hemocyanin. Finally, our results identify the deoxygenated open conformation, which adopts a stable, closed conformation after the oxygenation process.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1997

Graphic Three-Axes Presentation of Residual Gas Analyzer Data

Residual gas analyzers (RGA) are commonly used to measure the composition of residual gases in thermal-vacuum test chambers. Measurements from RGA's are often used to identify and quantify outgassing contaminants from a test article during thermal-vacuum testing. RGA data is typically displayed as snapshots in time, showing instantaneous concentrations of ions from ionized residual gas molecules at different atomic masses. This ion concentration information can be interpreted to be representative of the composition of the residual gas in the chamber at the instant of analysis. Typically, test personnel are most interested in tracking the time history of changes in the composition of chamber residual gas to determine the relative cleanliness and the clean-up rate of the test article under vacuum. However, displays of instantaneous RGA data cannot provide test personnel with the preferred time history information. In order to gain an understanding of gas composition trends, a series of plots of individual data snapshots must be analyzed. This analysis is cumbersome and still does not provide a very satisfactory view of residual gas composition trends. A method was devised by the authors to present RCA data in a three-axis format, plotting Atomic Mass Unit (AMU), the Ionization Signal Response (ISR) as amps/torr as a function of AMU, and Time, to provide a clear graphic visualization of trends of changes in ISR with respect to time and AMU (representative of residual gas composition). This graphic visualization method provides a valuable analytical tool to interpret test article outgassing rates during thermal vacuum tests. Raw RGA data was extracted from a series of delimited ASCII files and then converted to a data array in a spreadsheet. Consequently, using the 3-D plotting functionality provided by the spreadsheet program, 3-D plots were produced. After devising the data format conversion process, the authors began developing a program to provide real-time 3-D plotting of RGA data. The intent of this program is to automate the RGA data acquisition process and to generate up-to-the-minute time history 3-D displays of stored RGA data (development of this program was not complete at the time of this writing). This paper provides a brief description of the data format conversion process and presents results from a recent test to illustrate the usefulness of this 3-D RGA data plotting technique.

Johnson, Kenneth R.↗
NASA NTRS2012

Volcanic or Fluvial Channels on Ascraeus Mons: Focus on the Source Area of Sinuous Channels on the Southeast Rift Apron

Deciphering the Mars water history is important to understanding the planet's geological evolution and whether it could have sustained life. Channel features on Mars, such as the features documented in Kasei Valles, are generally accepted as evidence for water flowing over the Mars surface in the past [1]. However, not all channels are the product of fluvial processes and many can be interpreted as having a volcanic origin [2]. This research involves studying channel features on the flanks of the Ascraeus Mons volcano, which is a part of the Tharsis province. Numerous sinuous channels exist on the rift apron of Ascraeus Mons and they have been interpreted as either fluvial [3] or volcanic [4,5]. The channels originate from pits and linear depressions and extend for many 100 s of km downslope. Mapping the proximal to distal morphology of the complete channel and determining its relationship with other features on the apron provides evidence for the processes of formation and their relative temporal relationships. This study focused on sinuous channels located on the south-east part of the Ascraeus rift apron (Fig. 1). Observations of possible analogous features on Hawaii are used to provide insights into the processes of formation of the Mars features.

Signorella, Julia D.↗
NASA NTRS1986

Grain processes in massive star formation

Observational evidence suggests that stars greater than 100 M(solar) exist in the Galaxy and Large Magellanic Cloud (LMC), however classical star formation theory predicts stellar mass limits of only approx. 60 M(solar). A protostellar accretion flow consists of inflowing gas and dust. Grains are destroyed as they are near the central protostar creating a dust shell or cocoon. Radiation pressure acting on the grain can halt the inflow of material thereby limiting the amount of mass accumulated by the protostar. We first consider rather general constraints on the initial grain to gas ratio and mass accretion rates that permit inflow. We further constrain these results by constructing a numerical model. Radiative deceleration of grains and grain destruction processes are explicitly accounted for in an iterative solution of the radiation-hydrodynamic equations. Findings seem to suggest that star formation by spherical accretion requires rather extreme preconditioning of the grain and gas environment.

Wolfire, M. G.↗
DOE OSTI2023

Unraveling Triplet Formation Mechanisms in Acenothiophene Chromophores

The evolution of molecular platforms for singlet fission (SF) chromophores has fueled the quest for new compounds capable of generating triplets quantitatively at fast time scales. As the exploration of molecular motifs for SF has diversified, a key challenge has emerged in identifying when the criteria for SF have been satisfied. Here, we show how covalently bound molecular dimers uniquely provide a set of characteristic optical markers that can be used to distinguish triplet pair formation from processes that generate an individual triplet. These markers are contained within (i) triplet charge-transfer excited state absorption features, (ii) kinetic signatures of triplet-triplet annihilation processes, and (iii) the modulation of triplet formation rates using bridging moieties between chromophores. Our assignments are verified by time-resolved electron paramagnetic resonance (EPR) measurements, which directly identify triplet pairs by their electron spin and polarization patterns. Here we apply these diagnostic criteria to dimers of acenothiophene derivatives in solution that were recently reported to undergo efficient intermolecular SF in condensed media. While the electronic structure of these heteroatom-containing chromophores can be broadly tuned, the effect of their enhanced spin-orbit coupling and low-energy nonbonding orbitals on their SF dynamics has not been fully determined. We find that SF is fast and efficient in tetracenothiophene but that anthradithiophene exhibits fast intersystem crossing due to modifications of the singlet and triplet excited state energies upon functionalization of the heterocycle. We conclude that it is not sufficient to assign SF based on comparisons of the triplet formation kinetics between monomer and multichromophore systems.

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

TNSL Overview

Thermal neutron scattering law (TNSL) data describe low-energy neutrons scattering off of bound materials, and can have a significant impact on modeling any system with slow neutrons, including nuclear reactors. Previous work to introduce TNSL data to neutron transport codes at LLNL focused on COG and TART [1], with the limitation that these codes require highly specialized data processing and formatting. We have recently increased efforts to process TNSL data with the central LLNL nuclear data processing code FUDGE, to be stored in the generalized nuclear database structure (GNDS) for use in any general transport code with the ability to read GNDS data. The first step in this effort is to verify that the TNSL processing with FUDGE yields results comparable to results obtained using the LANL nuclear data processing code NJOY. The next step is to verify the transport of thermal neutrons in Mercury (a Monte Carlo code) and Ardra (a deterministic code) against one another, as well as against the LANL Monte Carlo neutron transport code MCNP. This verification step has not been completed, due to a number of discrepancies between results obtained using differently processed data. There is ongoing effort to understand differences between FUDGE and NJOY. Finally, we map out our current capability to validate TNSL data against benchmark systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2013

Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.

We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic

linear sets↗
DOE OSTI2022

Impacts of processing decisions on TNSL cross sections and their applications

Thermal neutron scattering law (TNSL) data describe low-energy neutrons scattering off of bound materials, and can have a significant impact on modeling any system with slow neutrons, including nuclear reactors. Previous work to introduce TNSL data to neutron transport codes at LLNL focused on COG and TART, with the limitation that these codes require highly specialized data processing and formatting. We have recently increased efforts to process TNSL data with the LLNL nuclear data processing code FUDGE. FUDGE reads and writes the evaluated and processed files using the generalized nuclear database structure (GNDS). This process uncovered some significant difficulties in processing TNSL data, and unearthed assumptions made in current TNSL data processing that we have found inadequate. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1982

Double layer formation

An investigation is conducted of the plasma processes which occur during the formation of a double layer in response to an applied initial electric field, when triggered by a current in the plasma. The important feature of the formation process was the creation of an ion-rich plasma-density cavity. The positive space charge of the cavity was shielded by induction of a negative space charge on the low potential side of the cavity, giving rise to the formation of a fully developed double layer. The shielding was complete only when the electron current from the low potential side exceeded the electron thermal current. It was found that during the formation of double layers counterstreaming electrons are generated. Moreover, transient double layers with reverse polarity also occur during this phase. Thus, the recurring formation of double layers can give rise to flickering double layers.

Singh, N.↗
NASA NTRS2018

Star & Planet Formation Studies and Opportunities with SOFIA

Star formation, the most fundamental process in the universe, is linked to planet formation and thus to the origin and evolution of life. We have a general outline of how planets and stars form, yet unraveling the details of the physics and chemistry continues to challenge us. The infrared and submillimeter part of the spectrum hold the most promise for studying the beginnings of star formation. The observational landscape recently shaped by Spitzer, Herschel and ALMA, continues to challenge our current theories. SOFIA, the Stratospheric Observatory for Infrared Astronomy, equipped with state-of-the-art infrared instrumentation to a vantage point at 45,000 feet (13.7 kilometers) flight altitude that is above 99.9 percent of the Earth's water vapor, enables observations in the infrared through terahertz frequencies not possible from the ground. SOFIA is a community observatory, about to start its sixth annual observing cycle. My talk will focus on recent results in advancing star and planet formation processes using SOFIAʼs imaging and polarimetric capabilities, and the upcoming science enabled by the 3rd generation instrument High-Resolution Mid-Infrared Spectrometer (HIRMES) to be commissioned in 2019. I will show how mid-infrared imaging is used to test massive star formation theories, how far-infrared polarimetry on sub-parsec scales is directly testing the role of magnetic fields in molecular clouds, and how velocity-resolved high-resolution spectroscopy will push forward our understanding of proto-planetary disk science. I will also summarize upcoming opportunities with the SOFIA observatory. For the latest news about your flying observatory, see https://sofia.usra.edu/.

Star formation↗
NASA NTRS2001

Ventifact Formation in the Mojave Desert: Field Analogs for Martian Processes

Two field studies in the Mojave Desert, California, shed light on processes of ventifact formation. The field sites are located on a ridge at Little Cowhole Mountain, which lies approximately 12 km south of Baker, and on an unnamed ridge situated along the northern boundary of the Mojave River Sink (Rasor Road site). The rocks at Little Cowhole Mountain are a blue-grey marble/dolomite, whereas those at Rasor Road are Miocene volcanic rocks (basalt). At both sites the abrasive agent is a fine-grained aeolian sand which was probably derived largely from the Mojave River. There are minimal modem inputs of sand to either site: abrasion occurs as a result of unique climatic and topographic conditions which allow pre-existing sand to be recycled from one aspect of the ridge to the other. Climatic conditions are well suited for ventifact formation. Owing, to the dry climate (marked by low average relative humidity, infrequent dew, and low annual rainfall), rates of chemical weathering are low. Where resurfacing of the rocks by sand abrasion proceeds at a rate greater than weathering, the ventifacts are considered "active." Active ventifacts are found atop and straddling the ridge crests, in the zone of maximum wind velocity and sediment supply. Inactive ventifacts occur where modem weathering Processes exceed abrasion rates; principally on the basal two-thirds of the hillslope, where wind velocity and sediment supply are lower. At intermediate locations between the slope base and crest, ventifacts are either active or inactive, depending on local conditions. The presence of relict ventifacts at the study sites, as well as elsewhere in the eastern Mojave Desert, suggests that the conditions for venti fact formation must have been more intense and extensive in the past. Together, the studies illustrate that the processes that interact to form ventifacts are highly complex, and must be studied at many scales. Small-scale effects, such as local topography, plant cover, or even the spatial distribution of boulders, strongly influence the formation of each individual ventifact. Mesoscale effects (hillslope form, total availability of sediment, seasonality of winds, etc.) determine the distribution of overall erosional energy and the location of active and relict forms.

Laity, J. E.↗
DOE OSTI2023

An innovative approach for atrazine electrochemical oxidation modelling: Process parameter effect, intermediate formation and kinetic constant assessment

Water reuse for irrigation activities is becoming a crucial worldwide challenge due to the depletion of water sources. Anyway, agricultural drainage can potentially contain dangerous contaminants such as metals, pesticides, and herbicides, including atrazine. To address the need for agriculture wastewater purification, we investigated atrazine removal from simulated wastewater by electro-oxidation using platinum-coated titanium electrodes on a lab-scale experimental apparatus. The effects of electrolyte composition and concentration, i.e. ionic strength and applied current density on atrazine removal, were investigated. The results demonstrated that the electrochemical oxidation of the herbicide occurred through two routes, depending on the presence or absence of oxidizing chlorine species. The generation of intermediates during the treatment was monitored and quantified by evaluating the effect of an inert electrolyte (NaClO 4 ) versus an oxidizable chlorine species (NaCl). In both experimental conditions, five intermediates were identified, including desethyl-atrazine (DEA), hydroxyatrazine (ATZ-OH), desisopropyl-atrazine (DIA) and desethyl-desisopropyl-atrazine (DEDIA). A degradation mechanism and a model for describing hydroxyl radicals and active chlorine species contributions at ATZ oxidation were also proposed. Intermediate evolution profiles suggest that ATZ degradation can be considered as a series–parallel reaction system. Finally, the energy requirement assessment for ATZ removal was carried out. The highest ATZ removal (≅98%) was achieved with NaCl = 0.08 M, J = 60 A/m −2 , and E C = 5.83 kWh m −3 . Results highlight that atrazine removal was improved when an active chlorine species (NaCl) was present in the water solution. Moreover, the addition of chlorine species during electro-oxidation is an energy-saving strategy. Collectively, electro-oxidation technique can be efficiently applied to treat polluted water in order to meet the needs of recycling water quality and reduce resource consumption.

Electro-chemical oxidation↗
NASA NTRS1990

Laboratory studies of photodissociation processes relevant to the formation of cometary radicals

The strength of the C2(d 3 Pi g yields a 3 Pi u) Swan band emission in the spectra of cometary comae identifies this species as a prominent constituent of the coma gas. It was previously suggested that the formation of cometary C2 proceeds via the secondary photolysis of the C2H radical. The detection of C2H in the interstellar medium and the recent analysis of the radial variation in C2(delta V=O) surface brightness of Comet Halley support the postulate that C2 is a third-generation molecule. Measurement of the C2 and C2H translational energy distributions produced from the multiphoton dissociation (MPD) of acetylene at 193 nm are identified . Time-resolved FTIR emission studies of the nascent C2H radical formed in the C2H2 yields C2H + H reaction verify that this species is produced both vibrationally and electronically excited. A survey of the internal energy distributions of the C2 fragments produced from the MPD of acetylene using a high intensity ArF laser is currently in progress in the laboratory. Recent experiments have focused on the measurement of rotational energy distribution for the C2(A 1 Pi u, a 3 Pi u) fragments. The C2(a 3 Pi u) detection capability is currently being improved by performing this experiment in a molecular beam, thus allowing for discrimination between initial emission and laser-induced fluorescence (LIF). Although the experiments performed to date provide considerable evidence in support of C2H yields C2 + H reaction, there is an important distinction to be made when comparing the laboratory conditions to those typically found in comets. The C2H radicals generated in the laboratory experiments are formed vibrationally and/or electronically excited. Any rotationally/vibrationally excited C2H present in cometary comae will quickly undergo radiative relaxation in the infrared to their lowest rotational and vibrational state. Experiments are currently under way to confirm the cometary formation of C2 via the VUV dissociation of cold C2H.

Urdahl, R. S.↗