Theoretical study of atomic and molecular gases and their reactions in the upper atmosphere Semiannual report, Nov. 1, 1965 - Apr. 30, 1966
Theoretical studies of atomic and molecular gases
MOLECULAR GAS↗
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Exoplanet Biosignatures: Future Directions
We introduce a Bayesian method for guiding future directions for detection of life on exoplanets. We describe empirical and theoretical work necessary to place constraints on the relevant likelihoods, including those emerging from better understanding stellar environment, planetary climate and geophysics, geochemical cycling, the universalities of physics and chemistry, the contingencies of evolutionary history, the properties of life as an emergent complex system, and the mechanisms driving the emergence of life. We provide examples for how the Bayesian formalism could guide future search strategies, including determining observations to prioritize or deciding between targeted searches or larger lower resolution surveys to generate ensemble statistics and address how a Bayesian methodology could constrain the prior probability of life with or without a positive detection.
Bayesian analysis↗
Theoretical spectra of circumstellar dust shells around carbon-rich asymptotic giant branch stars
Realistic modeling of circumstellar dust shells around evolved stars has to include a physical treatment of the interaction among hydrodynamics, thermodynamics, radiative transfer, chemistry and dust formation and -growth. A self-consistent solution of this problem is presented in the case of stationary, spherical symmetric dust-driven winds. The resulting shell structure and the mass-loss rate are completely determined by the three fundamental stellar parameters stellar mass M(stellar), stellar luminosity L(stellar) and effective temperature T(sub eff) and by the element abundances epsilon(sub i). A detailed calculation of the transport coefficients of the dust component by means of the particle size distribution function and the solution of the non-grey radiative transfer problem provide realistic synthetic spectra of the dust shell models. We discuss the dependence of the resulting spectra on the stellar parameters in terms of infrared two color diagrams. Application of these model calculations to the prominent infrared object IRC +10216 yields best agreement with the observed spectrum and the visibility data at maximum light for the stellar parameters M(stellar) = 0.7 solar mass, L(stellar) = 2.4 x 10(exp 4) solar luminosity, T(stellar) = 2010K and a carbon to oxygen ratio of epsilon(sub c)/epsilon(sub o) = 1.40, which corresponds to a mass-loss rate of M-dot = 8 x 10(exp -5) solar mass/yr. In this model only amorphous carbon grains are considered as the main opacity source. From this model a distance to IRC +10216 of d = 170pc is deduced. The total mass contained in the circumstellar dust shell implies and initial main sequence mass of M(sub ZAMS) greater than or = 1.3 solar mass for IRC +10216.
Winters, J. M.↗
ECUT: Energy Conversion and Utilization Technologies program. Heterogeneous catalysis modeling program concept
Insufficient theoretical definition of heterogeneous catalysts is the major difficulty confronting industrial suppliers who seek catalyst systems which are more active, selective, and stable than those currently available. In contrast, progress was made in tailoring homogeneous catalysts to specific reactions because more is known about the reaction intermediates promoted and/or stabilized by these catalysts during the course of reaction. However, modeling heterogeneous catalysts on a microscopic scale requires compiling and verifying complex information on reaction intermediates and pathways. This can be achieved by adapting homogeneous catalyzed reaction intermediate species, applying theoretical quantum chemistry and computer technology, and developing a better understanding of heterogeneous catalyst system environments. Research in microscopic reaction modeling is now at a stage where computer modeling, supported by physical experimental verification, could provide information about the dynamics of the reactions that will lead to designing supported catalysts with improved selectivity and stability.
Voecks, G. E.↗
Electrolysis of lunar soil to produce oxygen and metals
The discussion of melt electrolysis consists of three sections. The implications of the chemistry and physics of fluxed and raw melts on melt electrolysis are discussed first. This includes discussion of the factor that influence melt resistivity, melt viscosity, oxygen production efficiency, and the theoretical energy required to produce oxygen. Second, the implications of phase equilibria and solubilities in silicate melts on the selection of materials for container and electrodes are discussed. The implications of proposed container and electrode materials on melt composition and how this effects expected resistivities, viscosities, as outlined in the first section are discussed. Finally, a general discussion of the basic features of both the fluxed and unfluxed melt electrolysis is given, including their advantages and disadvantages and how they compare with alternative processes.
Colson, Russell O.↗
Interdisciplinary research in theoretical chemistry
University of Wisconsin Theoretical Chemistry Institute research program - quantum mechanics, statistical mechanics, biochemistry, numerical analysis, and electromagnetic theory
NUMERICAL ANALYSIS↗
Recent planetary physics and chemistry
During the past few years considerable progress has been made in the knowledge and understanding of the origin of planets and of the structure of their interiors and atmospheres. Some of these advances, including Venera and Viking results, are reviewed for all the planets (except earth) with emphasis on those data that seem amenable to theoretical analysis. Results of the 1978-79 Mariner-Venus Orbiter, Pioneer 11, and Voyager 1 and 2 missions as well as other observations are briefly summarized.
Smoluchowski, R.↗
Elementary process and meteor train spectra
Mechanisms of excitation of individual spectral line radiation were studied experimentally and theoretically and it was demonstrated that such processes as oxidation, resonant charge exchange, dissociative recombination and others play an important part in the chemistry of excited particles. The foundation was laid toward simulating the elementary processes of meteor physics. Having a number of advantages and possibilities, this method is sure to find a wide use in the future.
Ovezgeldyev, O. G.↗
Instrument systems for the Upper Atmosphere Research Satellite
The NASA Upper Atmosphere Research Satellite program for improving both methods needed to maintain the physical and chemical integrity of the upper atmosphere and techniques for the early detection of harmful changes in the ozone layer is discussed. Through satellite measurements, theoretical studies, and model analyses, the program will provide integrated global measurements of the chemistry, dynamics, and energetics of the stratosphere, mesosphere, and lower thermosphere. The 10 state-of-the-art instrument systems employed in the program are described, including the solar UV spectral irradiance monitor, the particle environment monitor, the cryogenic limb array etalon spectrometer, the wind imaging interferometer, and the active cavity radiometer irradiance monitor.
Arnold, Ray J.↗
Open Science at the Onset of JWST
The characterization of a diverse set of atmospheres, ranging from brown dwarfs to hot gas giants to small temperate rocky worlds will be part of the legacy of JWST and future NASA missions. These technological innovations will enable a plethora of discoveries, unveiling a variety of new chemical and physical regimes that could even point to the first detection of life beyond Earth. However, our ability to fully interpret these results will hinge on how well we can link observations to numerous complex theoretical models that describe, for example, the chemistry and climate. An immediate demonstration of this was executed in the analysis of JWST’s very first exoplanet spectrum. An open collaboration of more than 300 students, postdocs, faculty, and researchers worldwide worked together to analyze the exquisite dataset. The result was the first identification of carbon dioxide in a planet beyond our own Solar System. I will discuss how NASA’s open science guiding principles are centered in our Early Release Science team, supporting an inclusive, transparent, and collaborative scientific process. And ultimately, I will showcase the science that was born from this open process.
Natasha Batalha↗
Meteors: A Delivery Mechanism of Organic Matter to The Early Earth
All potential exogenous pre-biotic matter arrived to Earth by ways of our atmosphere, where much material was ablated during a luminous phase called 1. meteors" in rarefied flows of high (up to 270) Mach number. The recent Leonid showers offered a first glimpse into the elusive physical conditions of the ablation process and atmospheric chemistry associated with high-speed meteors. Molecular emissions were detected that trace a meteor's brilliant light to a 4,300 K warm wake rather than to the meteor's head. A new theoretical approach using the direct simulation by Monte Carlo technique identified the source-region and demonstrated that the ablation process is critical in the heating of the meteor's wake. In the head of the meteor, organic carbon appears to survive flash heating and rapid cooling. The temperatures in the wake of the meteor are just right for dissociation of CO and the formation of more complex organic compounds. The resulting materials could account for the bulk of pre-biotic organic carbon on the early Earth at the time of the origin of life.
Jenniskens, Peter↗
Acceleration of the KINETICS Integrated Dynamical/Chemical Computational Model Using MPI
Understanding the evolution of a planet's atmosphere not only provides a better theoretical understanding of planetary physics and the formation of planets, but also grants useful insight into Earth's own atmosphere. One of the tools used at JPL for the modeling of planetary atmospheres and protostellar disks is KINETICS. KINETICS can simulate years of complex dynamics and chemistry.
planetary physics↗
Effects of Ambient Inert Gas Properties on Cool-Flame Combustion of Normal-Alkane Droplets in Microgravity
Cool-flame-supported quasi-steady droplet combustion was first observed during droplet combustion experiments conducted onboard the International Space Station (ISS) in the Combustion Integrated Rack (CIR) with n-alkane fuels. These cool flames, not visible to the naked eye, result from the existence of the negative-temperature-coefficient (NTC) region during the combustion n-alkane fuels when the chemical-kinetic pathways experience a transition from the low-temperature chemistry to the normal, high-temperature-controlled chemistry. In this study, we present results for the cool-flame-supported droplet burning rates and extinction diameters for n-alkane fuels (n-heptane, n-octane, n-decane, and n-dodecane) in inert-diluent-substituted ambient environments. In these ISS experiments, some of the nitrogen in the ambient gas mixture is replaced by an inert gas, namely, carbon dioxide, helium, or xenon. Different diluents were observed to exert remarkably different influences on the cool-flame combustion of fuel droplets. The results show that the cool-flame extinction diameter is drastically increased with helium dilution compared to N2, CO2 or Xe, and Xe dilution leads to longer burning with a smaller extinction diameter. Unlike hot flames, the cool-flame burning rates are controlled by the cool-flame temperature established in the NTC region by the chemical kinetics, rather than by equilibrium thermodynamics, and the thermo-physical properties of the ambient gases, which control the heat feed back to the liquid droplet. The cool-flame extinction is triggered by the instability that occurs at the low-temperature end of the NTC region, below which cool diffusion flames become statically unstable. A quasi-steady theoretical model, presented earlier, which involves a six-step reduced-chemistry mechanism, valid around the lower end of the NTC region, is shown to explain the observed experimental trends qualitatively.
microgravity↗
Shuttle Continuous Open Wind Tunnel (SCOWT)
The aerodynamic and heat transfer coefficients are studied within the range of thermo-fluid-dynamic conditions experienced by a satellite during Tethered Satellite System (TSS) atmospheric flights. The gasdynamic processes occuring downstream of the bow wave standing in front of the satellite are also studied. The knowledge of the chemistry and physics of the upper atmosphere related to satellite aerothermodynamics is furthered. The existence of an overshooting of the air drag coefficient of the sphere in the transition regime is validated. A complete set of measurements is performed in order to provide the data base to develop and validate theoretical models of free molecule transition flow fields.
Carlomagno, G. M.↗
Photodissociation regions
Photodissociation regions are interstellar regions of predominantly neutral gas where the FUV radiation field plays a significant role in the chemistry and/or the heating. Photodissociation, grain attenuation of the FUV flux and grain photoelectric heating lead to copious emission of C II (158 microns), O I (63 microns), Si II (35 microns), C I (370,609 microns), H2 vibrotational and CO rotational transitions, and IR continuum. Theoretical models compared with observations diagnose such physical parameters as the density and temperature structure, the elemental abundances, and the FUV radiation field. Applications are made to Orion, M17 and galactic nuclei. Theoretical photodissociation models can explain the correlation in the C II (158 microns) and CO J = 1-0 emission and the correlation of the CO J = 1-0 luminosity with the molecular mass. Theoretical models also point to feedback mechanisms which may control the rate of star formation in galaxies and which may regulate the column density through giant molecular clouds.
Hollenbach, David J.↗
Stochastic stellar wind models - Evolved stars
Observational, semiempirical, and theoretical results are presented for individual cool giants and supergiants which show that stochastic stellar wind flows are an extremely important feature in these stars. It is shown that the status of the existing theoretical models is very uncertain, due to the fact that appropriate models must simultaneously take into account a broad variety of strongly coupled physical processes. The potentially important physical processes include global oscillation modes; convection; magnetic fields; the generation, propagation, and interaction of stochastic waves; three-dimensional radiative transfer effects; time-dependent hydrogen ionization; thermal bifurcation and instabilities; and nonequilibrium chemistry, particularly the formation and destruction of molecules and dust.
Cuntz, Manfred↗
Droplet burning at zero G
Questions of the importance and feasibility of performing experiments on droplet burning at zero gravity in Spacelab were studied. Information on the physics and chemistry of droplet combustion, with attention directed specifically to the chemical kinetics, heat and mass transfer, and fluid mechanics of the phenomena involved, are presented. The work was divided into three phases, the justification, the feasibility, and the conceptual development of a preliminary design. Results from the experiments performed revealed a few new facts concerning droplet burning, notably burning rates in excess of theoretical prediction and a phenomenon of flash extinction, both likely traceable to accumulation of carbon produced by gas-phase pyrolysis in the fuel-rich zone enclosed by the reaction surface. These experiments also showed that they were primarily due to timing difficulties.
Williams, F. A.↗
Development of a One-Domain Volume-Averaged Navier–Stokes Solver
The interaction between a high-enthalpy flow and a thermal protection material is inherently multiscale and multiphysics. In conventional aerothermal analyses, the external flow and material response are generally modeled using separate computational domains coupled through boundary conditions at the material surface. Although this approach has supported many practical applications, it requires assumptions about the location and behavior of the interface and may become difficult to apply when material decomposition, internal reactions, and surface recession substantially alter the porous structure. This report presents the development of a one-domain formulation in which the free-fluid and porous-material regions are represented within a single computational domain. The formulation is based on the volume-averaged Navier–Stokes (VANS) equations, derived from the governing equations for reacting, compressible flow and condensed material. Volume averaging transfers the influence of the unresolved material microstructure to the macroscale equations through effective transport properties, interfacial source terms, and dispersion fluxes. Particular attention is given to regions in which porosity and permeability vary rapidly, including the diffuse transition between a porous material and the surrounding fluid. The resulting equations are implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO). The report describes the pressure–velocity coupling strategy used by the solver, examines spatial filtering techniques for deriving effective properties, and evaluates the influence of a smoothly varying interface permeability. Numerical demonstrations include canonical porous-flow configurations, a flow-tube configuration representative of FiberForm® permeability experiments, and the oxidation of a porous carbon material. The purpose of this work is to establish a mathematical and computational foundation for a unified treatment of flow and thermal protection material response. The present formulation is intended to support the progressive inclusion of additional physical processes, including multicomponent transport, finite-rate gas–surface chemistry, pyrolysis, internal oxidation, and material recession. It also provides a framework for connecting pore-scale simulations and microstructural characterization with macroscale aerothermal-response calculations. This report is intended for researchers and engineers working in computational fluid dynamics, porous-media transport, material response, and thermal protection system modeling. It documents both the theoretical development and the initial numerical assessment of the one-domain approach, while identifying the closure of effective and dispersion terms as an important subject for continued investigation.
Ablation↗