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Program of research in severe storms

Two modeling areas, the development of a mesoscale chemistry-meteorology interaction model, and the development of a combined urban chemical kinetics-transport model are examined. The problems associated with developing a three dimensional combined meteorological-chemical kinetics computer program package are defined. A similar three dimensional hydrostatic real time model which solves the fundamental Navier-Stokes equations for nonviscous flow is described. An urban air quality simulation model, developed to predict the temporal and spatial distribution of reactive and nonreactive gases in and around an urban area and to support a remote sensor evaluation program is reported.

Source record↗

Another Approach to Enhance Airline Safety: Using Management Safety Tools

The ultimate goal of conducting an accident investigation is to prevent similar accidents from happening again and to make operations safer system-wide. Based on the findings extracted from the investigation, the "lesson learned" becomes a genuine part of the safety database making risk management available to safety analysts. The airline industry is no exception. In the US, the FAA has advocated the usage of the System Safety concept in enhancing safety since 2000. Yet, in today s usage of System Safety, the airline industry mainly focuses on risk management, which is a reactive process of the System Safety discipline. In order to extend the merit of System Safety and to prevent accidents beforehand, a specific System Safety tool needs to be applied; so a model of hazard prediction can be formed. To do so, the authors initiated this study by reviewing 189 final accident reports from the National Transportation Safety Board (NTSB) covering FAR Part 121 scheduled operations. The discovered accident causes (direct hazards) were categorized into 10 groups Flight Operations, Ground Crew, Turbulence, Maintenance, Foreign Object Damage (FOD), Flight Attendant, Air Traffic Control, Manufacturer, Passenger, and Federal Aviation Administration. These direct hazards were associated with 36 root factors prepared for an error-elimination model using Fault Tree Analysis (FTA), a leading tool for System Safety experts. An FTA block-diagram model was created, followed by a probability simulation of accidents. Five case studies and reports were provided in order to fully demonstrate the usefulness of System Safety tools in promoting airline safety.

Lu, Chien-tsug↗

Multiscale Modeling of Ablation and Pyrolysis in PICA-Like materials

During atmospheric entry of planetary probes, the thermal protection system (TIPS) of the probe is exposed to high temperatures under low pressures. In these conditions, carbonous fibrous TIPS materials may undergo oxidation leading to mass loss and wall recession called ablation. This work aims to improve the understanding of material/environment interactions through a study of the coupling between oxygen transport in the Knudsen regime, heterogeneous oxidation of carbon, and surface recession. A 3D Random Walk Monte Carlo simulation tool is used for this study. The fibrous architecture of a model material, consisting of high porosity random array of carbon fibers, is numerically represented on a 3D Cartesian grid. Mass transport in the Knudsen regime from the boundary layer to the surface, and inside this porous material is simulated by random walk. A reaction probability is used to simulate the heterogeneous oxidation reaction. The surface recession of the fibers is followed by front tracking using a simplified marching cube approach. The output data of the simulations are ablation velocity and dynamic evolution of the material porosity. A parametric study is carried out to analyze the material behavior as a function of Knudsen number for the porous media (length of the mean free path compared to the mean pore diameter) and the intrinsic reactivity of the carbon fibers. The model is applied to Stardust mission reentry conditions and explains the unexpected behavior of the TIPS material that underwent mass loss in volume.

Lachaud, Jean↗

Rationalizing Burned Carbon with Carbon Monoxide Exported from South America

We present several estimates cross-checking the fluxes of carbon to the atmosphere from burning, comparing models that are based on simple land-surface parameterizations and atmospheric transport dynamics. Both estimates made by NASA Ames and USP modeling techniques are quite high compared to some detailed satellite/land-use studies of emissions. The flux of carbon liberated to the atmosphere via biomass burning is important for several reasons. This flux is a fundamental statistic for the parameterization of the large-scale flux of gases controlling the reactive greenhouse gases methane and ozone. Similarly, it is central to the estimation of the translocation of nitrogen and pyrodenitrification in the tropics. Thirdly, CO2 emitted from rainforest clearing contributes directly to carbon lost from the rainforest system as it contributes to greenhouse gas forcing. While CO2 from pasturage, agriculture, etc, is considered to be reabsorbed seasonally, and so "off budget" for the carbon cycle, it must also be accounted. CO2 anomalies related to daily weather and interannual climatic variation are strong enough to perturb our scientific perception of long-term carbon storage trends. We compare fluxes deduced from land-use statistics (originally, W.M. Hao) and from satellite hot pixels (A. Setzer) with atmospheric fluxes determined by the mesoscale/continental scale models RAMS and MM5, and point to some new work with highly resolved global models (the NASA Data Assimilation Office's GEOS4). Our simulations are tied to events, so that measured tracers like CO tie the models directly to the burning and meteorology of a specific period. We point out a particular sensitivity in estimates based on CO, and indicate how analysis of CO2 along with other biomass-burning tracers may lead to an improved multi-species estimator of carbon burned.

Chatfield, R.↗

Predictive Modeling of Carbon Ablators

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Predictive Modeling of Carbon Ablators Using Micro and Macro-Scale Modeling

Efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. To reduce the need for extensive testing, accelerate the design cycle process, and reduce uncertainty margins applied to final designs, NASA is developing simulation and modeling tools that enable characterization of material properties and response to high-enthalpy environments. The Porous Microstructure Analysis (PuMA) code has been developed for computing macroscale (volume averaged) properties of porous materials using microscale images from micro-computed tomography (micro-CT). Microscale modeling requires a realistic representation of a material microstructure; these are obtained either synthetically during the design of the material or through X-ray micro-CT. Volume averaged properties are then used to inform macroscale material response models, such as those implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO) software, also actively developed by NASA. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale assuming local thermal equilibrium. These tools were developed to efficiently interface with other pre-existing codes such as SPARTA (direct simulation Monte Carlo), DPLR (hypersonic CFD), NEQAIR (radiative transport) and DAKOTA (uncertainty quantification and optimization). Detailed flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI]) is critical for validating these computational tools for NASA applications. Examples of modeling ablative material response using these codes will be presented including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrate the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains, through the use of massively parallel computations.

Thermal Protection Systems↗

Opposed Jet Burner Approach for Characterizing Flameholding Potentials of Hydrocarbon Scramjet Fuels

Opposed Jet Burner (OJB) tools have been used extensively by the authors to measure Flame Strength (FS) extinction limits of laminar H2/N2 air and (recently) hydrocarbon (HC) air Counterflow Diffusion Flames (CFDFs) at one atm. This paper details normalization of FSs of N2- diluted H2 and HC systems to account for effects of fuel composition, temperature, pressure, jet diameter, inflow Reynolds number, and inflow velocity profile (plug, contoured nozzle; and parabolic, straight tube). Normalized results exemplify a sensitive accurate means of validating, globally, reduced chemical kinetic models at approx. 1 atm and the relatively low temperatures approximating the loss of non-premixed idealized flameholding, e.g., in scramjet combustors. Laminar FS is defined locally as maximum air input velocity, U(sub air), that sustains combustion of a counter-jet of g-fuel at extinction. It uniquely characterizes a fuel. And global axial strain rate at extinction (U(sub air) normalized by nozzle or tube diameter, D(sub n or (sub t)) can be compared directly with computed extinction limits, determined using either a 1-D Navier Stokes stream-function solution, using detailed transport and finite rate chemistry, or (better yet) a detailed 2-D Navier Stokes numerical simulation. The experimental results define an idealized flameholding reactivity scale that shows wide ranging (50 x) normalized FS s for various vaporized-liquid and gaseous HCs, including, in ascending order: JP-10, methane, JP-7, n-heptane, n-butane, propane, ethane, and ethylene. Results from H2 air produce a unique and exceptionally strong flame that agree within approx. 1% of a recent 2-D numerically simulated FS for a 3 mm tube-OJB. Thus we suggest that experimental FS s and/or FS ratios, for various neat and blended HCs w/ and w/o additives, offer accurate global tests of chemical kinetic models at the Ts and Ps of extinction. In conclusion, we argue the FS approach is more direct and fundamental, for assessing, e.g., idealized scramjet flameholding potentials, than measurements of laminar burning velocity or blowout in a Perfectly Stirred Reactor, because the latter characterize premixed combustion in the absence of aerodynamic strain. And FS directly measures a chemical kinetic characteristic of non-premixed combustion at typical flameholding temperatures. It mimics conditions where gfuels are typically injected into a subsonic flameholding recirculation zone that captures air, where the effects of aerodynamic strain and associated multi-component diffusion become important.

Pellett, Gerald L.↗

Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model

A general circulation model (GCM) relies on various physical parameterizations and provides a solution to the atmospheric equations of motion. A data assimilation system (DAS) combines information from observations with a GCM forecast and produces analyzed meteorological fields that represent the observed atmospheric state. An off-line chemistry and transport model (CTM) can use winds and temperatures from a either a GCM or a DAS. The latter application is in common usage for interpretation of observations from various platforms under the assumption that the DAS transport represents the actual atmospheric transport. Here we compare the transport produced by a DAS with that produced by the particular GCM that is combined with observations to produce the analyzed fields. We focus on transport in the tropics and middle latitudes by comparing the age-of-air inferred from observations of SF6 and CO2 with the age-of-air calculated using GCM fields and DAS fields. We also compare observations of ozone, total reactive nitrogen, and methane with results from the two simulations. These comparisons show that DAS fields produce rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport produced by the DAS fields may be due to implicit forcing that is required by the assimilation process when there is bias between the GCM forecast and observations that are combined to produce the analyzed fields. For example, the GCM does not produce a quasi-biennial oscillation (QBO). The QBO is present in the analyzed fields because it is present in the observations, and systematic implicit forcing is required by the DAS. Any systematic bias between observations and the GCM forecast used to produce the DAS analysis is likely to corrupt the transport produced by the analyzed fields. Evaluation of transport in the lower tropical stratosphere in a global chemistry and transport model.

Douglass, Anne R.↗

A Burst Mode, Ultrahigh Temperature UF4 Vapor Core Reactor Rankine Cycle Space Power System Concept

Static and dynamic neutronic analyses have been performed on an innovative burst mode (100's of MW output for a few thousand seconds) Ulvahigh Temperature Vapor Core Reactor (UTVR) space nuclear power system. The NVTR employs multiple, neutronically-coupled fissioning cores and operates on a direct, closed Rankine cycle using a disk Magnetohydrodynamic (MHD) generater for energy conversion. The UTVR includes two types of fissioning core regions: (1) the central Ultrahigh Temperature Vapor Core (UTVC) which contains a vapor mixture of highly enriched UF4 fuel and a metal fluoride working fluid and (2) the UF4 boiler column cores located in the BeO moderator/reflector region. The gaseous nature of the fuel the fact that the fuel is circulating, the multiple coupled fissioning cores, and the use of a two phase fissioning fuel lead to unique static and dynamic neutronic characteristics. Static neutronic analysis was conducted using two-dimensional S sub n, transport theory calculations and three-dimensional Monte Carlo transport theory calculations. Circulating-fuel, coupled-core point reactor kinetics equations were used for analyzing the dynamic behavior of the UTVR. In addition to including reactivity feedback phenomena associated with the individual fissioning cores, the effects of core-to-core neutronic and mass flow coupling between the UTVC and the surrounding boiler cores were also included in the dynamic model The dynamic analysis of the UTVR reveals the existence of some very effectlve inherent reactivity feedback effects that are capable of quickly stabilizing this system, within a few seconds, even when large positive reactivity insertions are imposed. If the UTVC vapor fuel density feedback is suppressed, the UTVR is still inherently stable because of the boiler core liquid-fuel volume feedback; in contrast, suppression of the vapor fuel density feedback in 'conventional" gas core cavity reactors causes them to become inherently unstable. Due to the strength of the negative reactivity feedback in the UTVR, it is found that external reactivity insertions alone are inadequate for bringing about significant power level changes during normal reactor operations. Additional methods of reactivity control such as variations in the gaseous fuel mass flow rate, are needed to achieve the desired power level oontrol.

Dugan, E. T.↗

On the Quality of the Nimbus 7 LIMS Version 6 Ozone for Studies of the Middle Atmosphere

The Nimbus 7 Limb Infrared Monitor of the Stratosphere (LIMS) radiance profile dataset of 1978/79 was reconditioned and reprocessed to Version 6 (V6) profiles of temperature and species that are improved significantly over those from Version 5 (V5). The LIMS V6 dataset was archived for public use in 2002. Improvements for its ozone include: (1) a more accurate accounting for instrument and spacecraft motion effects in the radiances, (2) the use of better spectroscopic line parameters for its ozone forward model, (3) retrievals of all its scans, (4) more accurate and compatible temperature versus pressure profiles (or T(p)), which are needed for the registration of the ozone radiances and for the removal of temperature effects from them, and (5) a better accounting for interfering species in the lower stratosphere. The retrieved V6 ozone profiles extend from near cloud top altitudes to about 80 km and from 64S to 84N latitude with better sampling along the orbit than for the V5 dataset. Calculated estimates of the single-profile precision and accuracy are provided for the V6 ozone from this study. Precision estimates based on the data themselves are of order 3% or better from 1 to 30 hPa. Estimates of total systematic error for a single profile are hard to generalize because the separate sources of error may not all be of the same sign and they depend somewhat on the atmospheric state. It is estimated that the V6 zonal mean ozone distributions are accurate to within 9% to 7% from 50 hPa to 3 hPa, respectively. Effects of a temperature bias can be significant and may be present at 1 to 2 hPa though. There may be ozone biases of order 10% at those levels due to possible biases of up to +2 K, but there is no indication of a similar problem elsewhere in the stratosphere. Simulation studies show that the LIMS retrievals are also underestimating slightly the small amplitudes of the atmospheric temperature tides, which affect its retrieved day/night ozone differences. There are small biases in the middle to lower stratosphere for the ascending versus descending node LIMS ozone, due principally to not accounting for the asymmetric weighting of its radiances across the tangent layer. The estimates of total accuracy were assessed by comparing the daily zonal mean LIMS ozone distributions against those from the Nimbus 7 SBUV Version 8 (V8) dataset for the same period. Generally, the LIMS V6 ozone agrees well with SBUV, except perhaps in the tropical lower stratosphere where the LIMS ozone is less. Still, the accuracy for LIMS V6 ozone in the lower stratosphere is improved over that found for LIMS V5, as indicated by several LIMS comparisons with ECC ozonesonde profiles. The LIMS V6 ozone is considered especially suitable for detailed studies of large-scale stratospheric processes above the 100-hPa level. Comparison of diurnal, photochemical model calculations with the monthly-averaged, upper stratospheric ozone observed from LIMS V6 indicates only a slight ozone deficit for the model at about 2 hPa. However, that deficit exhibits little to no seasonal variation and is in good agreement with similar model comparisons for a seasonal time series of ozone obtained with ground-based microwave instruments. Because the LIMS V6 ozone in the lower stratosphere has improved accuracy and sampling versus that of V5, it should now be possible to conduct quantitative studies of ozone transport and chemistry for the northern hemisphere, polar stratospheric winter of 1978/79 a time period when the catalytic loss of ozone due to reactive chlorine should not have been a major factor for the Arctic region.

Remsberg, Ellis↗

On the Relation between Stratospheric Chlorine/Bromine Loading and Short-Lived Tropospheric Source Gases

Current methods for estimating the concentrations of inorganic chlorine/bromine species Cl(y)/Br(y) in the stratosphere due to decomposition of tropospheric source gases assume that the Cl(y)/Br(y) concentration in the stratosphere is determined mainly by the balance between production from in situ oxidation of the source gases in the stratosphere and removal by transport of Cl(y)/Br(y) out of the stratosphere. The rationale being that for source gases whose lifetimes are of the order of several months or longer the concentration of Cl(y)/Br(y) in the troposphere is small because they are produced at a relatively slow rate and also removed efficiently by washout processes. As a result of the small concentration, the rate at which Cl(y)/Br(y) is transported to the stratosphere is expected to be small compared to the in situ stratospheric production. Thus the transport of Cl(y)/Br(y) from the troposphere contributes little to the stratospheric concentration. In contrast, the origin of stratospheric Cl(y)/Br(y) from reactive source gases with tropospheric lifetimes comparable to the washout lifetime of Cl(y)/Br(y) (of the order of 10-30 days) in the troposphere is distinctly different. The in situ source in the stratosphere is expected to be significantly smaller because only a small portion of the source gas is expected to survive the troposphere to be transported into this region. At the same time these short-lived source gases produce appreciable amounts of Cl(y)/Br(y) in the troposphere such that transport to the stratosphere offers a larger source for stratospheric Cl(y)/Br(y) than in situ production. Thus, for reactive source species, simple methods of estimating the concentration of stratospheric Cl(y)/Br(y) that ignore the tropospheric contribution will seriously underestimate the loading. Therefore estimation of the stratospheric Cl(y)/Br(y) loading requires not only measurements of tropospheric source gases but also measurements of Cl(y)/Br(y) at the tropopause. This paper illustrates the mechanism by using results from a two-dimensional chemistry-transport model. However, in view of the importance of tropospheric transport on stratospheric loading the detailed values should be further evaluated using a three-dimensional model with appropriate treatment of convective transport.

Ko, Malcolm K. W.↗

Quantifying Sources and Sinks of Reactive Gases in the Lower Atmosphere Using Airborne Flux Observations

Atmospheric composition is governed by the interplay of emissions, chemistry, deposition, and transport. Substantial questions surround each of these processes, especially in forested environments with strong biogenic emissions. Utilizing aircraft observations acquired over a forest in the southeast U.S., we calculate eddy covariance fluxes for a suite of reactive gases and apply the synergistic information derived from this analysis to quantify emission and deposition fluxes, oxidant concentrations, aerosol uptake coefficients, and other key parameters. Evaluation of results against state-of-the-science models and parameterizations provides insight into our current understanding of this system and frames future observational priorities. As a near-direct measurement of fundamental process rates, airborne fluxes offer a new tool to improve biogenic and anthropogenic emissions inventories, photochemical mechanisms, and deposition parameterizations.

emission↗

Progress and Challenges in Quantifying Wildfire Smoke Emissions, Their Properties, Transport, and Atmospheric Impacts

Wildfire is a natural and integral ecosystem process that is necessary to maintain species composition, structure, and ecosystem function. Extreme fires have been increasing over the last decades, which have a substantial impact on air quality, human health, the environment, and climate systems. Smoke aerosols can be transported over large distances, acting as pollutants that affect adjacent and distant downwind communities and environments. Fire emissions are a complicated mixture of trace gases and aerosols, many of which are short‐lived and chemically reactive, and this mixture affects atmospheric composition in complex ways that are not completely understood. We present a review of the current state of knowledge of smoke aerosol emissions originating from wildfires. Satellite observations, from both passive and active instruments, are critical to providing the ability to view the large‐scale influence of fire, smoke, and their impacts. Progress in the development of fire emission estimates to regional and global chemical transport models has advanced, although significant challenges remain, such as connecting ecosystems and fuels burned with dependent atmospheric chemistry. Knowledge of the impact of smoke on radiation, clouds, and precipitation has progressed and is an essential topical research area. However, current measurements and parameterizations are not adequate to describe the impacts on clouds of smoke particles (e.g., CNN, INP) from fire emissions in the range of representative environmental conditions necessary to advance science or modeling. We conclude by providing recommendations to the community that we believe will advance the science and understanding of the impact of fire smoke emissions on human and environmental health, as well as feedback with climate system.

I N Sokolik↗

Florida Thunderstorms: A Faucet of Reactive Nitrogen to the Upper Troposphere

During the NASA Cirrus Regional Study of Tropical Anvils and Cirrus Layers-Florida Area Cirrus Experiment (CRYSTAL-FACE) enhanced mixing ratios of nitric oxide were measured in the anvils of thunderstorms and in clear air downwind of storm systems on flights of a Wl3-57F high-altitude aircraft. Mixing ratios greater than l0 - 20 times background were readily observed over distances of 25-120 km due to lightning activity. In many of the Florida storms deposition of NO occurred up to near the tropopause but major deposition usually occurred 1 - 2 km below the tropopause, or mostly within the visible anvil volume formed prior to storm decay. Observations from two storms of very different anvil size and electrical activity allowed estimates of the total mass of NO, vented to the middle and upper troposphere. Using the cloud-to ground (CG) flash accumulations from the National Lightning Detection Network, climatological intra-cloud (IC) to CG ratios, and assuming that CG and IC flashes were of equivalent efficiency for NO production, the ranges of production per flash for a moderate-sized and a large storm were (0.51 - 1.0) x l0(exp 26) and (2.3 - 3.1) x 10(exp 26) molecules NO/flash, respectively. Using the recently determined average global flash rate of 44 8, a gross extrapolation of these two storms to represent possible global annual production rates yield 1.6 - 3.2 and 7.3 - 9.9 Tg(N)/yr, respectively. If the more usual assumption is made that IC efficiency is l/l0th that of CG activity, the ranges of production for the moderate-sized and large storm were (1.3 - 2.7) x l0(exp 26) and (6.0 - 8.1) x l0(exp 26) molecules NO/CG flash, respectively. The estimates from the large storm may be high because there is indirect evidence that the IC/CG ratio was larger than would be derived from climatology. These two storms and others studied did not have flash rates that scaled as approx. H(sup 5) where H is the cloud top altitude. The observed CG flash accumulations and NO(x) mass production estimate for the month of July over the Florida area were compared with a representative 3D global Chemistry-Transport Model (CTMJ that uses the Price et al. lightning parameterization. For two land grid points representing the Florida peninsula the model compared well with the observations: CG flash rates were low by only a factor of approx. 2. When the model grid points included the coastal regions of Florida the flash accumulations were lower than observed by a factor of 3.4 - 4.6. It is recommended that models using the Price et al. parameterization allow any global coastal grid point to maintain the land rather than the marine flash rate parameterization. The convection in this CTM underestimated the actual cloud top heights over Florida by 1 - 2 km and thus the total lightning flash rates and the altitude range of reactive nitrogen deposition. Broad scale (20 - 120 km) median mixing ratios of NO within anvils over Florida were significantly larger than in storms previously investigated over Colorado and New Mexico.

Ridley, B.↗

Boost-phase discrimination research activities

Theoretical research in two areas was performed. The aerothermodynamics research focused on the hard-body and rocket plume flows. Analytical real gas models to describe finite rate chemistry were developed and incorporated into the three-dimensional flow codes. New numerical algorithms capable of treating multi-species reacting gas equations and treating flows with large gradients were also developed. The computational chemistry research focused on the determination of spectral radiative intensity factors, transport properties and reaction rates. Ab initio solutions to the Schrodinger equation provided potential energy curves transition moments (radiative probabilities and strengths) and potential energy surfaces. These surfaces were then coupled with classical particle reactive trajectories to compute reaction cross-sections and rates.

Cooper, David M.↗

An overview of the Evaluation of Oxygen Interactions with Materials 3 experiment: Space Shuttle Mission 46, July-August 1992

The Evaluation of Oxygen Interactions with Materials 3 (EOIM-3) flight experiment was developed to obtain benchmark atomic oxygen reactivity data and was conducted during Space Transportation System Mission 46 (STS-46), July 31 to August 7, 1992. In this paper, we present an overview of EOIM-3 and the results of the Lyndon B. Johnson Space Center (JSC) materials reactivity and mass spectrometer/carousel experiments. Mass spectrometer calibration methods are discussed briefly, as a prelude to a detailed discussion of the mass spectrometric results produced during STS-46. Mass spectrometric measurements of ambient O-atom flux and fluence are in good agreement with the values calculated using the MSIS-86 model of the thermosphere as well as estimates based on the extent of O-atom reaction with Kapton polyimide. Mass spectrometric measurements of gaseous products formed by O-atom reaction with C(13) labeled Kapton revealed CO, CO2, H2O, NO, and NO2. Finally, by operating the mass spectrometer so as to detect naturally occurring ionospheric species, we characterized the ambient ionosphere at various times during EOIM-3 and detected the gaseous reaction products formed when ambient ions interacted with the C(13) Kapton carousel sector. By direct comparison of the results of on-orbit O-atom exposures with those conducted in ground-based laboratory systems, which provide known O-atom fluences and translational energies, we have demonstrated the strong translational energy dependence of O-atom reactions with a variety of polymers. A 'line-of-centers' reactive scattering model was shown to provide a reasonably accurate description of the translational energy dependence of polymer reactions with O atoms at high atom kinetic energies while a Beckerle-Ceyer model provided an accurate description of O-atom reactivity over a three order-of-magnitude range in translational energy and a four order-of-magnitude range in reaction efficiency. Postflight studies of the polymer samples by x-ray photoelectron spectroscopy and infrared spectroscopy demonstrate that O-atom attack is confined to the near-surface region of the sample, i.e. within 50 to 100 A of the surface.

Koontz, Steven L.↗

On the modelling of non-reactive and reactive turbulent combustor flows

A study of non-reactive and reactive axisymmetric combustor flows with and without swirl is presented. Closure of the Reynolds equations is achieved by three models: kappa-epsilon, algebraic stress and Reynolds stress closure. Performance of two locally nonequilibrium and one equilibrium algebraic stress models is analyzed assuming four pressure strain models. A comparison is also made of the performance of a high and a low Reynolds number model for combustor flow calculations using Reynolds stress closures. Effects of diffusion and pressure-strain models on these closures are also investigated. Two models for the scalar transport are presented. One employs the second-moment closure which solves the transport equations for the scalar fluxes, while the other solves the algebraic equations for the scalar fluxes. In addition, two cases of non-premixed and one case of premixed combustion are considered. Fast- and finite-rate chemistry models are applied to non-premixed combustion. Both show promise for application in gas turbine combustors. However, finite rate chemistry models need to be examined to establish a suitable coupling of the heat release effects on turbulence field and rate constants.

Nikjooy, Mohammad↗

Non-equilibrium chemistry in the solar nebula and early solar system: Implications for the chemistry of comets

Theoretical models of solar nebula and early solar system chemistry which take into account the interplay between chemical, physical, and dynamical processes have great utility for deciphering the origin and evolution of the abundant chemically reactive volatiles (H, O, C, N, S) observed in comets. In particular, such models are essential for attempting to distinguish between presolar and solar nebula products and for quantifying the nature and duration of nebular and early solar system processing to which the volatile constituents of comets have been subjected. The diverse processes and energy sources responsible for chemical processing in the solar nebula and early solar system are discussed. The processes considered include homogeneous and heterogeneous thermochemical and photochemical reactions, and disequilibration resulting from fluid transport, condensation, and cooling whenever they occur on timescales shorter than those for chemical reactions.

Fegley, Bruce, Jr.↗