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NASA NTRSDate not supplied

DSMC Simulation of Etch Pit Formation Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗

NASA NTRS1989

Environmental definition of the earth's neutral atmosphere

Although number densities are low at altitudes where spacecraft typically operate, high orbital speeds result in incident fluxes and collisional energies large enough to interact with and degrade material surfaces. Global thermospheric models, when combined with orbital mechanics models, may be used to predict atomic oxygen fluence, or total integrated flux incidence on spacecraft sentences. Fluence predictions, when used with STS materials reactivity measurements, provide reliable estimates of the oxidative effects on spacecraft surfaces.

Visentine, James T.↗

NASA NTRS2000

Modeling Stratospheric Constituents: Reactive Species That Regulate Ozone

Photochemical loss of stratospheric ozone occurs primarily by catalytic cycles whose rates are limited by the concentration of OH, HO2, NO2, ClO, and/or BrO as well as the concentration of either atomic oxygen or of ozone itself. Once the concentrations of these gases are established, the photochemical loss rate of O3 depends on the rate coefficient of only a handful of key reactions. We have developed a method for testing our understanding of stratospheric ozone photochemistry by comparing measured and modeled concentrations of reactive hydrogen, nitrogen, chlorine and bromine radicals using a photochemical steady state model constrained by observed concentrations of long-lived precursors (e.g., NO(y), Cl(y), Br(y), O3, H2O, CH4) and environmental parameters such as ozone column, reflectivity, and aerosol surface area. We will show based on analyses of observations obtained by aircraft, balloon, and satellite platforms during the POLARIS campaign that our overall understanding of the processes that regulate these radical species is very good. The most notable current discrepancies are the tendency to underestimate observed NO2 by 15 to 30% for air masses that experience near continuous solar illumination over a 24 hour period and the tendency to underestimate observed OH and H02 by about 10 to 20% during midday and by much larger amounts at high solar zenith angle (SZA > 85). Possible resolutions to these discrepancies will be discussed. This study was carried out in close collaboration with many members of the POLARIS science team.

Salawitch, Ross J.↗

NASA NTRS1987

Dynamics of atom-surface interactions

Scattering techniques currently being used to examine the dynamics and energetics of gas-surface energy exchange processes and gas-surface reaction mechanisms are reviewed. In particular, recent inelastic scattering measurements are highlighted which are revealing the microscopic basis for collision-induced gas-surface energy exchange, e.g., which surface vibrational modes actively participate in translational energy accommodation. Reactive scattering and laser desorptive experiments which examine energy disposal in volatile products are also discussed. Finally, an efficient atomic oxygen beam source is described which is suitable for terrestrial studies of gas-surface interactions.

Sibener, Steven J.↗

NASA NTRS1977

On the formation and destruction of chlorine negative ions in the D region

We have investigated the possible reactions of chlorine atoms, chlorine monoxide, and hydrogen chloride with D region negative ions. The mesospheric concentrations of the neutral chlorine gases have been predicted with a diurnally varying one-dimensional model of the upper atmosphere. Despite the low abundances of chlorine compounds in air their high reactivity leads to the formation of substantial quantities of clorine negative ions at high altitudes. The concentration of chlorine ions is limited in daylight by rapid reactions with oxygen and hydrogen atoms and at night by the competitive production of other stable ions. The presence of chlorine negative ions in the upper atmosphere is consistent with in situ mass spectrometer observations of charged species. The abundance of chlorinated ions in the D region may be correlated with mesospheric nitric oxide and water vapor concentrations.

Turco, R. P.↗

NASA NTRS1972

The chemistry of neutral species in the D and E regions.

The photodissociation of molecular species such as oxygen, nitrogen, and water vapor in the upper atmosphere leads to the formation of a reservoir of chemical energy consisting of highly reactive atomic gases. The reactions of these with each other, and with the rest of the atmosphere, give a complex neutral chemistry involving many species and reactions. Local equilibrium can rarely be assumed for these reactions; transport by the horizontal and vertical mean flow, by eddy diffusion, and by molecular diffusion has quite different effects on the various constituents, depending on the time constants. The entire subject of the neutral chemistry in the D and E regions (between 50 and 160 km altitude) is reviewed, and related to existing experimental results. Needs for further research on the subject are indicated.

Bowhill, S. A.↗

NASA NTRS2001

The Effect of O2, H2O, and N2 on the Fatigue Crack Growth Behavior of an Alpha + Beta Titanium Alloy at 24 C and 177 C

To study the effects of atmospheric species on the fatigue crack growth behavior of an a+B titanium alloy (Ti 6-2-2-2-2) at room temperature and 177 C, fatigue tests were performed in laboratory air, ultrahigh vacuum, and high purity water vapor, oxygen, nitrogen and helium at various partial pressures. Accelerated fatigue crack growth rates in laboratory air compared to ultrahigh vacuum are linked to the damaging effects of both water vapor and oxygen. Observations of the fatigue crack growth behavior in ultrahigh purity environments, along with surface film analysis using X-ray photoelectron spectroscopy (XPS), suggest that multiple crack-tip processes govern the damaging effects of air. Three possible mechanisms are proposed: 1) at low pressure (less than 10(exp -1) Pa), accelerated da/dN is likely due to monolayer adsorption on crack-tip surfaces presumably resulting in decreased bond strengths at the fatigue crack tip, 2) for pressures greater than 10(exp -1) Pa, accelerated da/dN in oxygen may result from oxidation at the crack tip limiting reversible slip, and 3) in water vapor, absorption of atomic hydrogen at the reactive crack tip resulting in process zone embrittlement.

Smith, Stephen W.↗

NASA NTRS2008

Characteristics of Elastomer Seals Exposed to Space Environments

A universal docking and berthing system is being developed by the National Aeronautics and Space Administration (NASA) to support all future space exploration missions to low-Earth orbit (LEO), to the Moon, and to Mars. The Low Impact Docking System (LIDS) is being designed to operate using a seal-on-seal configuration in numerous space environments, each having unique exposures to temperature, solar radiation, reactive elements, debris, and mission duration. As the LIDS seal is likely to be manufactured from an elastomeric material, performance evaluation of elastomers after exposure to atomic oxygen (AO) and ultraviolet radiation (UV) was conducted, of which the work presented herein was a part. Each of the three candidate silicone elastomer compounds investigated, including Esterline ELA-SA-401, and Parker Hannifin S0383-70 and S0899-50, was characterized as a low outgassing compound, per ASTM E595, having percent total mass loss (TML) less than 1.0 percent and collected volatile condensable materials (CVCM) less than 0.1 percent. Each compound was compatible with the LIDS operating environment of -50 to 50 C. The seal characteristics presented include compression set, elastomer-to-elastomer adhesion, and o-ring leakage rate. The ELA-SA-401 compound had the lowest variation in compression set with temperature. The S0383-70 compound exhibited the lowest compression set after exposure to AO and UV. The adhesion for all of the compounds was significantly reduced after exposure to AO and was further decreased after exposure to AO and UV. The leakage rates of o-ring specimens showed modest increases after exposure to AO. The leakage rates after exposure to AO and UV were increased by factors of up to 600 when compared to specimens in the as-received condition.

Daniels, Christopher C.↗

NASA NTRS1985

A consideration of atomic oxygen interactions with space station

A computer model is developed in order to calculate fluence for a generalized spacecraft in orbital flight based on mass spectrometer and incoherent scatter (MSIS) measurements of ambient density. The calculations are used to identify criteria for the selection of materials for the construction of an LEO Space Station. The model is generalized such that the surfaces for study can be oriented in any direction with respect to: a body coordinate system fixed to the spacecraft (E surfaces); and a solar inertial coordinate system. A parametric study was performed in order to evaluate the effects of altitude, inclination, and solar activity on atomic oxygen fluence. Values are obtained for samples of Mylar, Kevlar, Kapton, Tedlar, Teflon and sulfone, as well as for some ethylene polymers. The range of values for material reactivities is from 360 microns for ram-facing surfaces to 200 microns for solar power surfaces during each cycle of solar activity. The possibility of improving reactivity by employing certain chemical coatings is also discussed.

Leger, L. J.↗

NASA NTRSDate not supplied

Effect of Aromaticity on Soot Formation: A Reactive Molecular Dynamics Study

This study investigates the formation of soot from n-dodecane and its blend with m-xylene under pyrolytic and low-oxygen conditions with reactive molecular dynamics (MD) simulations. ReaxFF force field is used to simulate the interactions of fuel and oxygen molecules at engine-relevant conditions (2500-3500 K and 70-75 bar). Fuel molecules with carbon atom density of 0.03 g/cm 3 are dispersed into a cube and constant temperature simulations are carried out with a Nosé-Hoover thermostat. Pyrolysis of n-dodecane and the chemical pathway towards the formation of aromatic hydrocarbons are investigated. The initial pyrolysis rate of n-dodecane is observed to be slightly higher with the addition of aromatic compounds and oxygen. While the first aromatics formed from the decomposed n-dodecane are phenyl radicals at 2500 K, decomposition of the aliphatic fuel compound is observed to be necessary to build a carbon cluster, and eventually soot. Morphological properties of the created soot particles are also analyzed. The maturity, size and aromatics content of the soot particle are slightly affected with the addition of m-xylene and oxygen at 3500 K within the 3 ns simulation time possibly due the formation of larger and more condensed aromatic rings, resulting in larger soot molecules. The outcomes of this study provide important insights into the formation mechanism of soot and its morphological characteristics depending on varying fuel concentrations at pyrolysis and low oxygen engine conditions. Results of this analysis will further contribute to the understanding of contrail formation on generated soot particles originated from the combustion of different chemical components with particle chemistry matching companion experiments.

soot formation↗

NASA NTRS1989

Isotopic study of oxygen diffusion in oxide coatings

Diffusion of oxygen in thin films of silicon dioxide was studied using oxygen isotopically enriched in oxygen of atomic mass 18 (O-18). This subject is of interest because thin films of dielectrics such as SiO2 are proposed for use as a protective coatings for solar mirrors in low Earth orbit, which is a strongly oxidizing environment. Films of this material were prepared with a direct current magnetron using reactive sputtering techniques. To produce (O-18)- enriched SiO2, a standard 3.5-in.-diameter silicon wafer was reactively sputtered using (O-18)-enriched (95 percent) oxygen as the plasma feed gas. The films were characterized using Rutherford backscattering and Secondary Ion Mass Spectrometer (SIMS) to establish stoichiometry and purity. Subsequently, the films were exposed to an air-derived oxygen plasma in a standard laboratory plasma reactor for durations of up to 10 hr. The concentration ratio of O-16 as a function of depth was determined using SIMS profiling and compared to a baseline, nonplasma exposed sample. A value for the diffusivity of oxygen near the surface of these films was obtained and found to be about 10(-15)sq cm/sec.

Gulino, Daniel A.↗

NASA NTRS2020

Constraining Remote Oxidation Capacity with ATom Observations

The global oxidation capacity, defined as the tropospheric mean concentration of the hydroxyl radical (OH), controls the lifetime of reactive trace gases in the atmosphere such as methane and carbon monoxide (CO). Models tend to underestimate the methane lifetime and CO concentrations throughout the troposphere, which is consistent with excessive OH. Approximately half the oxidation of methane and non-methane volatile organic compounds (VOCs) is thought to occur over the oceans where oxidant chemistry has received little validation due to a lack of observational constraints. We use observations from the first two deployments of the NASA ATom aircraft campaign during July–August 2016 and January–February 2017 to evaluate the oxidation capacity over the remote oceans and its representation in the GEOS-Chem chemical transport model. The model successfully simulates the magnitude and vertical profile of remote OH within the measurement uncertainties. Comparisons against the drivers of OH production (water vapor, ozone, and NOy concentrations, ozone photolysis frequencies) also show minimal bias with the exception of wintertime NOy, for which a model overestimate may indicate insufficient wet scavenging and/or missing loss on seasalt aerosol but large uncertainties remain that require further studies of NOy partitioning and removal in the troposphere. During the ATom-1 deployment, OH reactivity (OHR) below 3 km is significantly enhanced, and this is not captured by the sum of its measured components (cOHRobs) or by the model (cOHRmod). This enhancement could suggest missing reactive VOCs but cannot be explained by new estimates of ocean VOC sources and additional modeled reactivity in this region would be difficult to reconcile with the full suite of ATom measurement constraints. The model generally reproduces the magnitude and seasonality of cOHRobs but underestimates the contribution of oxygenated VOC, mainly acetaldehyde, which is severely underestimated throughout the troposphere despite its calculated lifetime of less than a day. Missing model acetaldehyde in previous studies was attributed to measurement uncertainties that have been largely resolved. Observations of peroxyacetic acid (PAA) provide new support for remote levels of acetaldehyde. The underestimate in modeled acetaldehyde and PAA is present throughout the year in both hemispheres and peaks during Northern Hemisphere summer. The addition of ocean VOC sources in the model increases annual surface cOHRmod by 10 % and improves model-measurement agreement for acetaldehyde particularly in winter but cannot resolve the model summertime bias. Doing so would require a 100 Tg yr−1 source of a long-lived unknown precursor throughout the year with significant additional emissions in the Northern Hemisphere summer. Improving the model bias for remote acetaldehyde and PAA is unlikely to fully resolve previously reported model global biases in OH and methane lifetime, suggesting that future work should examine the sources and sinks of OH over land.

Travis, Katherine R.↗

NASA NTRSDate not supplied

Characterization of Novel Spacecraft Materials aboard the Materials International Space Station Experiment-Flight Facility (Preliminary Results)

This work will encompass the preflight characterization of 15 novel and heritage materials currently under observation on the Materials International Space Station Experiment-Flight Facility (MISSE-FF). MISSE-FF has been upgraded to perform active reflectance measurements of the materials. Images taken in RGB/IR colors are compared to results from an extensive ground testing campaign to obtain quantitative on-orbit material evolution data. Identical materials samples are to be flown on the ram, wake, and zenith faces of MISSE-FF, enabling deconvolution of the energetic electron, proton, atomic oxygen, and ultraviolet damage pathways. Energy deposition from the space environment leads to chemical changes in the material that in turn alter the optical properties. The same chemical damage that manifests as changes in optical reflectance and absorptance also leads to changes in myriad physical properties such as mechanical strength, electrical conductivity, and chemical reactivity. Therefore, flight materials are able to be characterized based on their unique reflectance spectra by comparing on-orbit measurements of optical reflectance with extensive terrestrial experiments, which help to correlate changes in reflectance with respect to changes in other material properties. The MISSE program has been a part of the International Space Station National Laboratory for many years and has been instrumental in understanding space weather modification of material properties. However, MISSE-FF has been limited to passive experiments with only pre/post flight material studies possible. In advance of the MISSE-16 experiment, the flight facility has received a major upgrade to provide daily spectral observations by way of a RGB/IR camera and a tunable light source. The MISSE-16 mission launched in February 2022 and carries 15 material samples for 6 months of the low Earth orbital exposure. Identical materials samples are to be flown on the ram, wake, and zenith faces of MISSE-FF, enabling deconvolution of the energetic electron, proton, atomic oxygen, and ultraviolet damage pathways. This paper discusses the MISSE-16 experiment, highlights the first use of the facility upgrades, and presents results from the extensive preflight material characterization that includes directional hemispherical reflectance, bidirectional reflectance, AFM, SEM, and electrical conductivity. Additionally, data showing the modification of these properties by ground-based exposure to space-like electron and atomic oxygen flux will be discussed. Finally, updates on deployment and initial check-out of the experiment on MISSE-FF will be presented. It is the ultimate goal of this program to provide validation for the development of ground based space weather simulation facilities and techniques.

Ryan Hoffman↗

NASA NTRS1994

The Materials Chemistry of Atomic Oxygen with Applications to Anisotropic Etching of Submicron Structures in Microelectronics and the Surface Chemistry Engineering of Porous Solids

Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen 'spin-off' or 'dual use' technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.

Koontz, Steve L.↗

NASA NTRS2001

Chemical and Flowfield Modeling for Enhanced Analysis of Contamination Experiments

This paper describes the application of a new Direct Simulation Monte Carlo (DSMC) code, the Molecular Beam Simulator (MBS), which is designed to analyze laboratory scale molecular beam-surface (and crossed-beam) experiments. The MBS is primarily intended to model experiments associated with spacecraft contamination effects, but it can also be used to simulate a variety of surface chemistry and reactive flow measurements. The MBS code is fully three-dimensional, includes a wide-range of chemical processes, and can model one or multiple pulsed (non-steady) sources. As an example application of the MBS code, a fast, pulsed, oxygen atom-surface experiment which examines the chemistry behind erosion of graphite by oxygen atoms is analyzed. Unsteady DSMC simulations show that experimental observations of excited molecular states after the pulse has hit the surface are consistent with two distinct chemical mechanisms: a direct one where the excited molecules are formed on the surface, and a two-step mechanism where ground state molecules formed on the surface are collisionally excited after they leave the surface by trailing oxygen atoms in the pulse. Further DSMC calculations suggest experiments which can distinguish between these mechanisms.

Braunstein, Matthew↗

NASA NTRS1974

Surface /catalytic/ reactions on upper atmospheric aerosols

Highly reactive minor species and aerosol layers are present together at times in certain regions of the upper atmosphere. It is suggested that this interplay may lead to surface reactions that could affect the local photochemical balance. A simple model of the surface recombination of atomic oxygen at the mesopause, incorporating rough estimates of aerosol concentrations, is used to estimate the importance of this effect. Surface recombination does appear to be significant in comparison with gas phase recombination for atomic oxygen; however, major uncertainties remain in the model.

Olivero, J. J.↗

NASA NTRS1978

In situ measurement of reactive neutral constituents in the thermosphere by atomic and molecular resonance fluorescence

The Tethered Satellite System in combination with in situ atomic and molecular resonance fluorescence techniques can treat the problem of simultaneously determining the absolute density of atomic and molecular species known to control the photochemical structure of the upper atmosphere. Two familities of reactants which can be treated by these techniques are the nitrogen oxygen family and the hydrogen oxygen family.

Anderson, J. G.↗

NASA NTRS2020

Missing OH Reactivity in the Global Marine Boundary Layer

The hydroxyl radical (OH) reacts with thousands of chemical species in the atmosphere, initiating their removal and the chemical reaction sequences that produce ozone, secondary aerosols, and gas-phase acids. OH reactivity, which is the inverse of OH lifetime,influences the OH abundance and the ability of OH to cleanse the atmosphere. The NASA Atmospheric Tomography (ATom) campaign used instruments on the NASA DC-8 aircraft to measure OH reactivity and more than 100 trace chemical species. ATom presented a unique opportunity to test the completeness of the OH reactivity calculated from the chemical species measurements by comparing it to the measured OH reactivity over two oceans across four seasons. Although, throughout much of the free troposphere, the calculated OH reactivity was below the limit-of-detection for the ATom instrument used to measure OH reactivity, the instrument was able to measure the OH reactivity in and just above the marine boundary layer. The mean measured value of OH reactivity in the marine boundary layer across all latitudes and all ATom deployments was 1.9 s-1, which is 0.5 s-1larger than the mean calculated OH reactivity. The missing OH reactivity, the difference between the measured and calculated OH reactivity, varied between 0 s-1to 3.5 s-1, with the highest values over the Northern Hemisphere Pacific Ocean. Correlations of missing OH reactivity with formaldehyde, dimethyl sulfide, butanal, and sea surface temperature suggest the presence of unmeasured or unknown volatile organic compounds or oxygenated volatile organic compounds associated with ocean emissions.

NASA Atmospheric Tomography (ATom)↗