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NASA NTRS2023

Chemical Thermodynamics and the Mathematical Integration of Reaction Kinetics

Key advances in the development of numerical methods for non-reacting compressible flows have been enabled by translating physical requirements into concrete numerical guidelines, such as the satisfaction of entropy inequalities for shock-capturing techniques [Lax, Contributions to Nonlinear Functional Analysis (1971) 603-634]. In the present work, we present nonlinear numerical analysis tools that draw from Chemical Thermodynamics , the branch of Nonequilibrium Thermodynamics that deals with chemical reactions. Through Gibbs formalism, chemical thermodynamics provides a well-known theoretical expression for the chemical equilibrium constant of a reaction in terms of reduced chemical potentials. A less-known, yet extremely valuable result, due to [Krambeck, Arch. Ration. Mech. Anal. , 38 (1970) 317], states that when this expression is implemented, mass-action kinetic models are consistent with the dynamical prescriptions of the 2nd law of thermodynamics. For fixed-temperature ordinary differential equations modeling constant-volume reacting gas mixtures, this leads to a decreasing Helmholtz free energy. If the temperature is allowed to vary in accordance with conservation of energy (1st law), this leads to the statement of increasing entropy. These nonlinear prescriptions can, and should be, used to further develop temporal integration techniques for reaction kinetics. We demonstrate that Krambeck's result holds even when the equilibrium constants are approximated from data. We prove this result by constructing the implicit free energy and the implicit entropy inherent to a given approximation. This is first done for a 5-species, 17-reaction model problem for air. With this structure established, elements of discrete entropy-stability theory [Tadmor, Acta Numer. , 12 (2003) 451] are leveraged to examine the consistency of time-integration schemes with these prescriptions. Using chemical potentials, one can compute the respective contributions of the kinetics model and of the temporal scheme to free energy/entropy variations. We introduce a nonlinear-stable version of the Discontinuous-Galerkin (DG) scheme in time which shows robustness improvements over the standard linearly-stable version. Most notably, the maximum timestep that can be resolved with the nonlinearly-stable variant tends to grow with polynomial order, in contrast to the linearly-stable variant. We generalize our constructions to arbitrary systems of reversible chemical reactions, ultimately showing that the compressible reacting Euler system admits the opposite of the implicitly constructed thermodynamic entropy as a mathematical entropy . This lays important theoretical foundations towards robust scheme development [Harten, J. Comput. Phys. 49 (1983) 151-164].

STMD↗
NASA NTRS2004

Numerical Modeling of Glaciers in Martian Paleoclimates

Numerous geologic features suggest the presence of ice flow on the surface of mars. These features include lobate debris aprons, concentric crater fill, and lineated valley fill. The lateral extent of these features can range from 100 meters to over 20 km. Previous work has demonstrated that these features could not have formed in current Martian conditions. It has long been speculated that changes in Mars orbital properties, namely its obliquity, eccentricity, and argument of perihelion, can result in dramatic changes to climate. Recent climate model studies have shown that at periods of increased obliquity north polar water ice is mobilized southward and deposited at low ad mid latitudes. Mid latitude accumulation of ice would provide the necessary conditions for rock glaciers to form. A time-marching, finite element glacier model is used to demonstrate the ability of ice and ice-rock mixtures to flow under Martian paleoclimate conditions. Input to this model is constrained by the NASA Ames Mars General Circulation Model (MGCM).

Colaprete, A.↗
NASA NTRS2003

A Physical Model to Determine Snowfall over Land by Microwave Radiometry

Because microwave brightness temperatures emitted by snow covered surfaces are highly variable, snowfall above such surfaces is difficult to observe using window channels that occur at low frequencies (v less than 100 GHz). Furthermore, at frequencies v less than or equal to 37 GHz, sensitivity to liquid hydrometeors is dominant. These problems are mitigated at high frequencies (v greater than 100 GHz) where water vapor screens the surface emission and sensitivity to frozen hydrometeors is significant. However the scattering effect of snowfall in the atmosphere at those higher frequencies is also impacted by water vapor in the upper atmosphere. This work describes the methodology and results of physically-based retrievals of snow falling over land surfaces. The theory of scattering by randomly oriented dry snow particles at high microwave frequencies appears to be better described by regarding snow as a concatenation of equivalent ice spheres rather than as a sphere with the effective dielectric constant of an air-ice mixture. An equivalent sphere snow scattering model was validated against high frequency attenuation measurements. Satellite-based high frequency observations from an Advanced Microwave Sounding Unit (AMSU-B) instrument during the March 5-6, 2001 New England blizzard were used to retrieve snowfall over land. Vertical distributions of snow, temperature and relative humidity profiles were derived from the Pennsylvania State University-National Center for Atmospheric Research (PSU-NCAR) fifth-generation Mesoscale Model (MM5). Those data were applied and modified in a radiative transfer model that derived brightness temperatures consistent with the AMSU-B observations. The retrieved snowfall distribution was validated with radar reflectivity measurements obtained from the National Oceanic and Atmospheric Administration (NOAA) National Weather Service (NWS) ground-based radar network.

Skofronick-Jackson, G.↗
NASA NTRS1994

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary accomplishments of the project were as follows: (1) From an overall standpoint, the primary accomplishment of this research was the development of a complete gasdynamic-radiatively coupled nonequilibrium viscous shock layer solution method for axisymmetric blunt bodies. This method can be used for rapid engineering modeling of nonequilibrium re-entry flowfields over a wide range of conditions. (2) Another significant accomplishment was the development of an air radiation model that included local thermodynamic nonequilibrium (LTNE) phenomena. (3) As part of this research, three electron-electronic energy models were developed. The first was a quasi-equilibrium electron (QEE) model which determined an effective free electron temperature and assumed that the electronic states were in equilibrium with the free electrons. The second was a quasi-equilibrium electron-electronic (QEEE) model which computed an effective electron-electronic temperature. The third model was a full electron-electronic (FEE) differential equation model which included convective, collisional, viscous, conductive, vibrational coupling, and chemical effects on electron-electronic energy. (4) Since vibration-dissociation coupling phenomena as well as vibrational thermal nonequilibrium phenomena are important in the nonequilibrium zone behind a shock front, a vibrational energy and vibration-dissociation coupling model was developed and included in the flowfield model. This model was a modified coupled vibrational dissociation vibrational (MCVDV) model and also included electron-vibrational coupling. (5) Another accomplishment of the project was the usage of the developed models to investigate radiative heating. (6) A multi-component diffusion model which properly models the multi-component nature of diffusion in complex gas mixtures such as air, was developed and incorporated into the blunt body model. (7) A model was developed to predict the magnitude and characteristics of the shock wave precursor ahead of vehicles entering the Earth's atmosphere. (8) Since considerable data exists for radiating nonequilibrium flow behind normal shock waves, a normal shock wave version of the blunt body code was developed. (9) By comparing predictions from the models and codes with available normal shock data and the flight data of Fire II, it is believed that the developed flowfield and nonequilibrium radiation models have been essentially validated for engineering applications.

Carlson, Leland A.↗
NASA NTRS1992

Evolutionary models and the p-mode oscillation spectrum of Alpha Centauri A and B

Spectroscopically observed abundances of Furenlid and Meylan (1990) and Los Alamos Opacity Library opacities specifically constructed for this mixture are used to construct the most detailed models to date for Alpha Cen A and B. Models including the effects of the diffusion of helium in Alpha Cen A's interior were constructed. Although the effect of helium diffusion is small in Alpha Cen A, it is slightly larger than in the sun because of the larger mass and therefore shallower convection zone of Alpha Cen A. Keeping the heavy-element mixture unchanged but varying Z within the uncertainties yields limits to the helium abundance of Y = 0.295 and 0.305, respectively. The derived age of Alpha Cen is 4.6 +/-0.4 Gyr, very similar to the solar age of 4.5 Gyr.

Edmonds, Peter↗
NASA NTRS1989

Fluid flow analysis of the SSME high pressure fuel and oxidizer turbine coolant systems

The objective is to provide improved analysis capability for the Space Shuttle Main Engine (SSME) high pressure fuel and oxidizer turbine coolant systems. Each of the systems was analyzed to determine fluid flow rate and thermodynamic and transport properties at all key points in the systems. Existing computer codes were used as a baseline for these analyses. These codes were modified to provide improved analysis capability. The major areas of improvement are listed. A review of the drawings was performed, and pertinent geometry changes were included in the models. Improvements were made in the calculation of thermodynamic and transport properties for a mixture of hydrogen and steam. A one-dimensional turbine model for each system is included as a subroutine to each code. This provides a closed loop analysis with a minimum of required boundary conditions as input. An improved labyrinth seal model is included in the high pressure fuel turbine coolant model. The modifications and the analysis results are presented in detail.

Teal, G. A.↗
NASA NTRS1986

Effect of surface ionization on wetting layers

A surface ionization model due to Langmuir is generalized to liquid mixtures of polar and nonpolar components in contact with ionizable substrates. When a predominantly nonpolar mixture is near a miscibility gap, thick wetting layers of the conjugate polar phase form on the substrate. Such charged layers can be much thicker than similar wetting layers stabilized by dispersion forces. This model may explain the 0.4- to 0.6-micron-thick wetting layers formed in stirred mixtures of nitromethane and carbon disulfide in contact with glass.

Kayser, R. F.↗
NASA NTRS2000

Identification of Gas Phase PAHs in Absorption Towards Protostellar Sources

The infrared emission bands (also known as the UIR bands.) have recently been observed in absorption at 3.25 micrometers in the ices surrounding a few proto-stellar objects at 11.2 micrometers in MonR2, and at 6.2 micrometers towards two sources near the galactic center. The UIR bands have been observed in emission for many years, but identifying these bands has proven to be both difficult and contentious as no one has yet found a single material that provides a good match to the features. However, most investigators agree that some form of carbon-based material with aromatic bonds is the most likely candidate, and many arguments favor free molecules (polycyclic aromatic hydrocarbons, PAHs) as the carriers of at least the narrow emission bands. Since the emission arises not from a single molecule but from a family of molecules, identifying which PAHs are contributing to the infrared emission bands is difficult. The identification is further complicated by the fact that the emission at short wavelengths is dominated by small molecules while at long wavelengths it is dominated by large molecules. Thus, for example, the emission at 3.3 micrometers is from a different mix of molecules than those which produce the 11.2 micrometer band. To complicate matters further, the molecular mix includes both neutral and ionic species. In absorption, the same mixture of molecules contributes at all wavelengths and the molecules should be neutral, potentially simplifying comparisons with lab data. Also, absorption strengths measured in the lab are directly applicable to interstellar absorption bands without the need to model an emission spectrum of an unknown mixture of ionized and neutral PAHs. In this paper we show that a mixture of argon matrix isolated PAH molecules can reproduce the 3.25 micrometers absorption band seen in the ISO SWS spectra of four embedded Infrared sources, S140 IRS1, AFGL 2591, Elias 29, and AFGL 989. In section 2 we describe the ISO SWS data analysis and in section 3 discuss the results.

Bregman, Jesse D.↗
NASA NTRS1993

Linear mixing model applied to AVHRR LAC data

A linear mixing model was applied to coarse spatial resolution data from the NOAA Advanced Very High Resolution Radiometer. The reflective component of the 3.55 - 3.93 microns channel was extracted and used with the two reflective channels 0.58 - 0.68 microns and 0.725 - 1.1 microns to run a Constraine Least Squares model to generate vegetation, soil, and shade fraction images for an area in the Western region of Brazil. The Landsat Thematic Mapper data covering the Emas National park region was used for estimating the spectral response of the mixture components and for evaluating the mixing model results. The fraction images were compared with an unsupervised classification derived from Landsat TM data acquired on the same day. The relationship between the fraction images and normalized difference vegetation index images show the potential of the unmixing techniques when using coarse resolution data for global studies.

Holben, Brent N.↗
NASA NTRS1981

An investigation of vegetation and other Earth resource/feature parameters using LANDSAT and other remote sensing data. 1: LANDSAT. 2: Remote sensing of volcanic emissions

A fanning technique based on a simplistic physical model provided a classification algorithm for mixture landscapes. Results of applications to LANDSAT inventory of 1.5 million acres of forest land in Northern Maine are presented. Signatures for potential deer year habitat in New Hampshire were developed. Volcanic activity was monitored in Nicaragua, El Salvador, and Guatemala along with the Mt. St. Helens eruption. Emphasis in the monitoring was placed on the remote sensing of SO2 concentrations in the plumes of the volcanoes.

Birnie, R. W.↗
NASA NTRS1981

Ascent and eruption of basaltic magma on the earth and moon

The ascent and emplacement of basaltic magma on the earth and moon is modeled by the application of geological and physical observations and constraints. Relatively simple mathematical models of the motion of gas/liquid mixtures are shown to be adequate in the treatment of basaltic eruptions, provided that allowance is made for the coalescence of gas bubbles and that realistic geological and petrochemical constraints are applied to the numerical values of variables. Because gas exsolution from magmas on the earth and moon commonly occur at depths of less than 2 km, it is generally convenient to consider separately the rise of bubble-free magmatic liquid at depth in a planetary crust and the more complex motions occurring near the surface with gas exsolution.

Wilson, L.↗
NASA NTRS1982

A multi-frequency radiometric measurement of soil moisture content over bare and vegetated fields

An experiment on soil moisture remote sensing was conducted during July to September 1981 on bare, grass, and alfalfa fields at frequencies of 0.6, 1.4, 5.0, and 10.6 GHz with radiometers mounted on mobile towers. The results confirm the frequency dependence of sensitivity reduction due to the presence of vegetation cover. For the type of vegetated fields reported here, the vegetation effect is appreciable even at 0.6 GHz. Measurements over bare soil show that when the soil is wet, the measured brightness temperature is lowest at 5.0 GHz and highest at 0.6 GHz, a result contrary to the expectation based on the estimated dielectric permittivity of soil-water mixtures and the current radiative transfer model in that frequency range.

Wang, J. R.↗
NASA NTRS1985

Space Shuttle ice prevention studies

Turbojet engine exhausts are being considered for the prevention of ice formation on the Space Shuttle External Tank (ET) when cryogenic propellants are loaded. The ice could dislodge and damage the Thermal Protection System tiles of the Shuttle Orbiter. An oil flow visualization technique was developed to quickly and inexpensively study the flowfields created by jet exhausts. The procedure can also determine the influence of geometry, jet exhausts, and wind conditions on the size and location of flow regions. A black tempra and kerosene mixture was applied to an ET model; the wind tunnel and jet flow were started; and when they stopped the flow patterns were photographed to determine which parameters had the greatest influence on the flowfields.

Porteiro, J. L. F.↗
NASA NTRS1988

Fully-coupled analysis of jet mixing problems. Three-dimensional PNS model, SCIP3D

Numerical procedures formulated for the analysis of 3D jet mixing problems, as incorporated in the computer model, SCIP3D, are described. The overall methodology closely parallels that developed in the earlier 2D axisymmetric jet mixing model, SCIPVIS. SCIP3D integrates the 3D parabolized Navier-Stokes (PNS) jet mixing equations, cast in mapped cartesian or cylindrical coordinates, employing the explicit MacCormack Algorithm. A pressure split variant of this algorithm is employed in subsonic regions with a sublayer approximation utilized for treating the streamwise pressure component. SCIP3D contains both the ks and kW turbulence models, and employs a two component mixture approach to treat jet exhausts of arbitrary composition. Specialized grid procedures are used to adjust the grid growth in accordance with the growth of the jet, including a hybrid cartesian/cylindrical grid procedure for rectangular jets which moves the hybrid coordinate origin towards the flow origin as the jet transitions from a rectangular to circular shape. Numerous calculations are presented for rectangular mixing problems, as well as for a variety of basic unit problems exhibiting overall capabilities of SCIP3D.

Wolf, D. E.↗
NASA NTRS1989

Production of organic compounds in plasmas - A comparison among electric sparks, laser-induced plasmas, and UV light

In order to ascertain the features of organic compound-production in planetary atmospheres under the effects of plasmas and shocks, various mixtures of N2, CH4, and H2 modeling the atmosphere of Titan were subjected to discrete sparks, laser-induced plasmas, and UV radiation. The experimental results obtained suggest that UV photolysis from the plasma is an important organic compound synthesis process, as confirmed by the photolysis of gas samples that were exposed to the light but not to the shock waves emitted by the sparks. The thermodynamic equilibrium theory is therefore incomplete in the absence of photolysis.

Scattergood, Thomas W.↗
NASA NTRS1990

The influence of CO ice on the activity and the near-surface differentiation of comet nuclei

A comet nucleus model whose composition is a homogeneous mixture of water ice, CO ice, and dust, in a Halley-type orbit, is presently used to investigate the role of unclathrated CO ice in the activity and near-surface differentiation of comet nuclei. Temperatures of water and CO ice surfaces, CO gas and water steam fluxes, and depths of CO ice, are presented as functions of orbital position. It is determined that CO ice should always exist within 3 m of the surface; CO gas production exceeds water steam production beyond 2.5 AU, with consequences for the planned in situ elemental analysis of nuclei.

Fanale, Fraser P.↗
NASA NTRS1991

Production of organic compounds in plasmas: A comparison among electric sparks, laser-induced plasmas and UV light

In order to study the production of organic compounds in plasmas (and shocks), various mixtures of N2, CH4, and H2, modeling the atmosphere of Titan, were exposed to discrete sparks, laser-induced plasmas (LIP) and ultraviolet light. The yields of HCN and simple hydrocarbons were measured and compared to those calculated from a simple quenched thermodynamic equilibrium model. The agreement between experiment and theory was fair for HCN and C2H2. However, the yields of C2H6 and other hydrocarbons were much higher than those predicted by the model. Our experiments suggest that photolysis by ultraviolet light from the plasma is an important process in the synthesis. This was confirmed by the photolysis of gas samples exposed to the light, but not to the plasma or shock waves. The results of these experiments demonstrate that, in addition to the well-known efficient synthesis of organic compounds in plasmas, the yields of saturated species, e.g., ethane, may be higher than predicted by theory and that LIP provide a convenient and clean way of simulating planetary lightning and impact plasmas in the laboratory.

Scattergood, T. W.↗
NASA NTRS1993

Compositional and textural information from the dual inversion of visible, near and thermal infrared remotely sensed data

A technique is presented that allows extraction of compositional and textural information from visible, near and thermal infrared remotely sensed data. Using a library of both emissivity and reflectance spectra, endmember abundances and endmember thermal inertias are extracted from AVIRIS (Airborne Visible and Infrared Imaging Spectrometer) and TIMS (Thermal Infrared Mapping Spectrometer) data over Lunar Crater Volcanic Field, Nevada, using a dual inversion. The inversion technique is motivated by upcoming Mars Observer data and the need for separation of composition and texture parameters from sub pixel mixtures of bedrock and dust. The model employed offers the opportunity to extract compositional and textural information for a variety of endmembers within a given pixel. Geologic inferences concerning grain size, abundance, and source of endmembers can be made directly from the inverted data. These parameters are of direct relevance to Mars exploration, both for Mars Observer and for follow-on missions.

Brackett, Robert A.↗