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NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Walch, Stephen P.↗

NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Walch, Stephen P.↗

NASA NTRS2001

First Astronomical Use Of Multiplexed Transition Edge Bolometers

We present performance results based on the first astronomical use of multiplexed superconducting bolometers. The Fabry-Perot Interferometer Bolometer Research Experiment (FIBRE) is a broadband submillimeter spectrometer that achieved first light in June 2001 at the Caltech Submillimeter Observatory (CSO). FIBRE's detectors are superconducting transition edge sensor (TES) bolometers read out by a SQUID multiplexer. The Fabry-Perot uses a low resolution grating to order sort the incoming light. A linear bolometer array consisting of 16 elements detects this dispersed light, capturing five orders simultaneously from one position on the sky. With tuning of the Fabry-Perot over one free spectral range, a spectrum covering delta-lamda/lamda = 1/7 at a resolution of delta-lamda/lamda = 1/1200 can be acquired. This spectral resolution is sufficient to resolve doppler broadened line emission from external galaxies. FIBRE operates in the 350 micrometer and 450 micrometer bands. These bands cover line emission from the important PDR tracers neutral carbon [CI] and carbon monoxide (CO). We have verified that the multiplexed bolometers are photon noise limited even with the low power present in moderate resolution spectrometry.

Benford, D. J.↗

NASA NTRS1995

On the Abundances of Moderately Volatile Elements in Meteorites

The abundances of the moderately volatile elements (those which condense or evaporate in the temperature range 650-1350 K) in chondritic meteorites deviate from solar (or 'cosmic', as defined by CI meteorite composition) in a manner that strongly suggests that they were determined primarily by volatility, independent of chemical affinity. Wasson and collaborators have long argued that the observed correlation of relative abundance with condensation temperature reflects a systematically selective process which favored the accretion of refractory material over volatile material from a nebula cooling from a hot initial state. This view is supported by the detailed examination of chondrules and matrix in carbonaceous meteorites and the contrast between meteorite trace element abundance patterns with those produced in heating experiments. However, the idea that the moderately volatile abundances reflect global condensation has not previously been quantitatively tested or used as a constraint on nebula evolution. We have therefore constructed models of the solar nebula designed specifically for addressing meteoritic data. Calculations so far indicate that the abundance patterns of the moderately volatile elements in chondritic meteorites can be produced naturally in an evolving nebula that cools with the reduction in opacity associated with the accumulation of meteoritic bodies. Additional information is contained in the original extended abstract.

Cassen, Pat↗

NASA NTRS1995

The FEM-R-Matrix Approach: Use of Mixed Finite Element and Gaussian Basis Sets for Electron Molecule Collisions

For the calculation of electron molecule collision cross sections R-matrix methods automatically take advantage of the division of configuration space into an inner region (I) bounded by radius tau b, where the scattered electron is within the molecular charge cloud and the system is described by an correlated Configuration Interaction (CI) treatment in close analogy to bound state calculations, and an outer region (II) where the scattered electron moves in the long-range multipole potential of the target and efficient analytic methods can be used for solving the asymptotic Schroedinger equation plus boundary conditions.

Thuemmel, Helmar T.↗

NASA NTRS1995

Heating And Cooling of the Interstellar Medium

This talk will review the various heating and cooling processes in the interstellar medium. The most important heating processes include the photoelectric effect on dust grains and PAH molecules. Cooling of the gas in the interstellar medium is dominated by emission in the far infrared fine structure lines of OI, CII, SiII, and CI, and the rotational transitions of CO. Many of these lines have been observed from air borne platform, in particular the Kuiper Airborne Observatory. Which of these heating and cooling processes dominates in a given region depends on its physical and especially chemical conditions, which in turn depend themselves on the interstellar UV radiation field. As a result of the interplay of these processes, the interstellar medium is organized in various structures with distinctly different physical conditions (ie., temperature, density, and degree of ionization). Over the last decade, the dominant cooling lines of the neutral interstellar medium have been studied using the Kuiper Airborne Observatory. Because of sensitivity, these observations have concentrated on dense regions illuminated by strong UV fields from nearby stars, so-called Photo Dissociation Regions (PDRs). These observations allow us to study in detail the interaction of UV photons and the interstellar gas and dust. Detailed theoretical models have been developed for PDRs. These will be reviewed and compared to the observations. Finally, anticipated crucial results of future space-based missions (SIRTF, ISO) will be pointed out.

Tielens, Alexander G. G.↗

NASA NTRS1995

Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

Walch, S. P.↗

NASA NTRS1996

Cooling of the Interstellar Medium

This talk will review the various heating and cooling processes in the interstellar medium. The most important heating processes include the photoelectric effect on dust grains and PAH molecules. Cooling of the gas in the interstellar medium is dominated by emission in the far infrared fine-structure lines of OI, CII, SiII, and CI, and the rotational transitions of CO. Which of these heating and cooling processes dominates in a given region depends on its physical and especially chemical conditions, which in turn depend themselves on the interstellar UV radiation field. As a result of the interplay of these processes, the interstellar medium is organized in various structures with distinctly different physical conditions (i.e., temperature, density, and degree of ionization). The dominant cooling lines of the neutral interstellar medium have been studied using the Kuiper Airborne Observatory, balloon-borne instruments, and recently space-based missions (IRTS, ISO). These observations have concentrated on dense regions illuminated by strong UV fields from nearby stars, so-called PhotoDissociation Regions (PDRs). These observations allow us to study in detail the interaction of UV photons observations allow us to study in detail the interaction of UV photons and the interstellar gas and dust. Detailed theoretical models have been developed for PDRs. These will be reviewed and compared to the observations. Recent space based missions have measured the dominant cooling line of the galaxy, the [CII] 158 micron line. These observations and their implications will be reviewed.

Tielens, A. G. G. M.↗

NASA NTRS2002

Broadband Direct Detection Submillimeter Spectrometer with Multiplexed Superconducting Transition Edge Thermometer Bolometers

We present performance results based on the first astronomical use of multiplexed superconducting bolometers as direct detectors (i.e., with cold electrons) for spectroscopy. The Fabry-Perot Interferometer Bolometer Research Experiment (FIBRE) is a broadband submillimeter spectrometer for the Caltech Submillimeter Observatory (CSO). FIBRE's detectors are superconducting transition edge sensor (TES) bolometers read out by a SQUID multiplexer. The Fabry-Perot uses a low resolution grating to order sort the incoming light. A linear bolometer array consisting of 16 elements detects this dispersed light, capturing 5 orders simultaneously from one position on the sky. With tuning of the Fabry-Perot over one free spectral range, a spectrum covering Delta lambda/lambda = 1/7 at a resolution of delta lambda/lambda = 1/1200 can be acquired. This spectral resolution is sufficient to resolve Doppler-broadened line emission from external galaxies. FIBRE has been operated in the 350 Am (850 GHz) band. These bands cover line emission from the important star formation tracers neutral carbon [CI] and carbon monoxide (CO).

Benford, D. J.↗

NASA NTRS2003

Blowing in the Wind: II. Creation and Redistribution of Refractory Inclusions in a Turbulent Protoplanetary Nebula

Ca-Al rich refractory mineral inclusions (CAIs) found at 1-6% mass fraction in primitive chondrites appear to be 1-3 million years older than the dominant (chondrule) components which were accreted into the same parent bodies. A prevalent concern is that it is difficult to retain CAIs for this long against gas-drag-induced radial drift into the sun. We reassess the situation in terms of a hot inner (turbulent) nebula context for CAI formation, using analytical models of nebula evolution and particle diffusion. We show that outward radial diffusion in a weakly turbulent nebula can overwhelm inward drift, and prevent significant numbers of CAI-size particles from being lost into the sun for times on the order of 10(exp 6) years. CAIs can form early, when the inner nebula was hot, and persist in sufficient abundance to be incorporated into primitive planetesimals at a much later time. Small (less than or approx. equal to 0.1 mm diameter) CAIs persist for longer times than large (greater than or approx. equal to 5mm diameter ones). To obtain a quantitative match t o the observed volume fractions of CAIs in chondrites, another process must be allowed for: a substantial enhancement of the inner hot nebula in silicate-forming material, which we suggest was caused by rapid inward drift of meter-sized objects. This early in nebula history, the drifting rubble would have a carbon content probably an order of magnitude larger than even the most primitive (CI) carbonaceous chondrites. Abundant carbon in the evaporating material would help keep the nebula oxygen fugacity low, plausably solar, as inferred for the formation environment of CAIs. The associated production of a larger than canonical amount of CO2 might also play a role in mass-independent fractionation of oxygen isotopes, leaving the gas rich in l60 as inferred from CAIs and other high temperature condensates.

Cuzzi, Jeffrey N.↗

NASA NTRS2003

Blowing in the Wind: II. Creation and Redistribution of Refractory Inclusions in a Turbulent Protoplanetary Nebula

Ca-A1 rich refractory mineral inclusions (CAIs) found at 1-6% mass fraction in primitive chondrites appear to be 1-3 million years older than the dominant (chondrule) components which were accreted into the same parent bodies. A prevalent concern is that it is difficult to retain CAIs for this long against gas-drag-induced radial drift into the sun. We reassess the situation in terms of a hot inner (turbulent) nebula context for CAI formation, using analytical models of nebula evolution and particle diffusion. We show that outward radial diffusion in a weakly turbulent nebula can overwhelm inward drift, and prevent significant numbers of CAI-size particles from being lost into the sun for times on the order of 10(exp 6) years. CAIs can form early, when the inner nebula was hot, and persist in sufficient abundance to be incorporated into primitive planetesimals at a much later time. Small (less than or approximately 0.1 mm diameter) CAIs persist for longer times than large (greater than or approximately 5mm diameter ones. To obtain a quantitative match to the observed volume fractions of CAIs in chondrites, another process must be allowed for: a substantial enhancement of the inner hot nebula in silicate-forming material, which we suggest was caused by rapid inward drift of meter-sized objects. This early in nebula history, the drifting rubble would have a carbon content probably an order of magnitude larger than even the most primitive (CI) carbonaceous chondrites. Abundant carbon in the evaporating material would help keep the nebula oxygen fugacity low, plausibly solar; as inferred for the formation environment of CAIs. The associated production of a larger than canonical amount of CO2 might also play a role in mass-independent fractionation of oxygen isotopes, leaving the gas rich in O-16 as inferred from CAIs and other high temperature condensates.

Cuzzi, Jeffrey N.↗

NASA NTRS2003

Extraterrestrial Organic Compounds in Meteorites

Many organic compounds or their precursors found in meteorites originated in the interstellar or circumstellar medium and were later incorporated into planetesimals during the formation of the solar system. There they either survived intact or underwent further processing to synthesize secondary products on the meteorite parent body. The most distinct feature of CI and CM carbonaceous chondrites, two types of stony meteorites, is their high carbon content (up to 3% of weight), either in the form of carbonates or of organic compounds. The bulk of the organic carbon consists of an insoluble macromolecular material with a complex structure. Also present is a soluble organic fraction, which has been analyzed by several separation and analytical procedures. Low detection limits can be achieved by derivatization of the organic molecules with reagents that allow for analysis by gas chromatography/mass spectroscopy and high performance liquid chromatography. The CM meteorite Murchison has been found to contain more than 70 extraterrestrial amino acids and several other classes of compounds including carboxylic acids, hydroxy carboxylic acids, sulphonic and phosphonic acids, aliphatic, aromatic and polar hydrocarbons, fullerenes, heterocycles as well as carbonyl compounds, alcohols, amines and amides. The organic matter was found to be enriched in deuterium, and distinct organic compounds show isotopic enrichments of carbon and nitrogen relative to terrestrial matter.

Botta, Oliver↗

NASA NTRS2002

Relative Amino Acid Concentrations as a Signature for Parent Body Processes of Carbonaceous Chondrites

Most meteorites are thought to have originated from objects in the asteroid belt. Carbonaceous chondrites, which contain significant amounts of organic carbon including complex organic compounds, have also been suggested to be derived from comets. The current model for the synthesis of organic compounds found in carbonaceous chondrites includes the survival of interstellar organic compounds and the processing of some of these compounds on the meteoritic parent body. The amino acid composition of five CM carbonaceous chondrites, two CIs, one CR, and one CV3 have been measured using hot water extraction-vapor hydrolysis, OPA/NAC derivatization and high-performance liquid chromatography (HPLC). Total amino acid abundances in the bulk meteorites as well as the amino acid concentrations relative to glycine = 1.0 for beta-alanine, alpha-aminoisobutyric acid and D-alanine were determined. Additional data for three Antarctic CM meteorites were obtained from the literature. All CM meteorites analyzed in this study show a complex distribution of amino acids and a high variability in total concentration ranging from approx. 15,300 to approx. 5800 parts per billion (ppb), while the CIs show a total amino acid abundance of approx. 4300 ppb. The relatively (compared to glycine) high AIB content found in all the CMs is a strong indicator that Strecker-cyanohydrin synthesis is the dominant pathway for the formation of amino acids found in these meteorites. The data from the Antarctic CM carbonaceous chondrites are inconsistent with the results from the other CMs, perhaps due to influences from the Antarctic ice that were effective during their residence time. In contrast to CMs, the data from the CI carbonaceous chondrites indicate that the Strecker synthesis was not active on their parent bodies.

Botta, Oliver↗

NASA NTRS2003

Comprehensive Study of Hydrated IDPs: X-Ray Diffraction, IR Spectroscopy and Electron Microscopic Analysis

Chondritic hydrated interplanetary dust particles (IDPs) comprise up to 50% of all IDPs collected in the stratosphere(1). Although much is known about the mineralogy, chemistry and carbon abundance of hydrated IDPs (2-4) controversies still exist regarding their formation, history, and relationship to other primitive solar system materials. Hydrated IDPs are generally believed to be derived from asteroidal sources that have undergone some degree of aqueous alteration. However, the high C contents of hydrated IDPs (by 2 to 6X CI levels (3,4) indicate that they are probably not derived from the same parent bodies sampled by the known chondritic meteorites. We report the comprehensive study of individual hydrated IDPs. The strong depletion in Ca (I) has been used as a diagnostic feature of hydrated IDPs. The particles are embedded in elemental sulfur or low viscosity epoxy and ultramicrotomed thin sections are observed using a transmission electron microscope (TEM) equipped with an energy-dispersive X-ray detector (EDX) followed by other measurements including: 1) FTIR microspectroscopy to understand the significant constraints on the organic functionality and the nature of the C-bearing phases and 2) powder X-ray difiaction using a synchrotron X-ray source to understand the bulk mineralogy of the particles.

Nakamura, K.↗

NASA NTRS2003

Volcanic Origin of Alkali Halides on Io

The recent observation of NaCl (gas) on Io confirms our earlier prediction that NaCl is produced volcanically. Here we extend our calculations by modeling thermochemical equilibrium of O, S, Li, Na, K, Rb, Cs, F, Cl, Br, and I as a function of temperature and pressure in a Pele-like volcanic gas with O/S/Na/Cl/K = 1.518/1/0.05/0.04/0.005 and CI chondritic ratios of the other (as yet unobserved) alkalis and halogens. For reference, the nominal temperature and pressure for Pele is 1760 plus or minus 210 K and 0.01 bars based on Galileo data and modeling.

Schaefer, L.↗

NASA NTRS2003

Mineralogy and Textural Characteristics of Fine-grained Rims in the Yamato 791198 CM2 Carbonaceous Chondrite: Constraints on the Location of Aqueous Alteration

Carbonaceous chondrites provide important clues into the nature of physical and chemical processes in the early solar system. A question of key importance concerns the role of water in solar nebular and asteroidal processes. The effects of water on primary mineral assemblages have been widely recognized in chondritic meteorites, especially the CI and CM carbonaceous chondrites. These meteorites have undergone extensive aqueous alteration that occurred prior to their arrival on Earth. In the case of the CM chondrites, this alteration has resulted in the partial to complete replacement of the primary nebular phases with secondary alteration phases. Considerable controversy exists as to the exact location where the alteration of the CM chondrites occurred. Several textural lines of evidence have been cited in support of aqueous alteration prior to the accretion of the final parent asteroid. An important line of evidence to support this hypothesis is the dis-equilibrium nature of fine-grained rims and matrix materials. [2] also noted the juxtaposition of micron-sized Fe-Ni metal grains and apparently unaltered chondrule glass against hydrated rim silicates. Conversely, there is a large body of evidence in favor of parent body alteration such as the occurrence of undisturbed Fe-rich aureoles and the systematic redistribution of elemental components over millimeters, e.g., Mg(+2) into the matrix and Fe(+2) into chondrules etc.

Chizmadia, Lysa J.↗

NASA NTRS2003

Formation of Primitive Bodies in the Protoplanetary Nebula

We have developed a simple model of global transport of solids in the protoplanetary nebula, including radial drift of large particles and diffusion of small ones. The model has been applied to the formation and redistribution of the Ca-A1 rich refractory mineral inclusions (CAIs) found in primitive chondrites. These objects form at much higher temperatures, and appear to be 1-3 million years older than, the dominant (chondrule) components found in the same parent bodies. A widespread concern has been the retention of CAIs for this long against gas-drag-induced radial drift into the sun. We show that outward radial diffusion in a weakly turbulent nebula can overwhelm inward drift, and prevent significant numbers of CAI-size particles from being lost into the sun for tines on the order of several Myr. An element of this model is rapid inward radial drift of boulder-sized primitive (carbon-rich) silicate material, more like Halley-dust than CI chondrites in the early days of the nebula. Thls process can enrich the abundance of silicate and carbon material in the inner nebula, and may provide possible explanations for both chemical and isotopic properties of CAIs. The predicted enhancement of CO relative to water might be of relevance to recent IR astronomical observations of CO in the inner disks of several actively accreting T Tauri stars. This process has applications to the transport and redistribution of volatiles in general. Depending on the rubble particle size distribution, rapid radial drift of boulder-sized solids can bring more material inwards across a condensation front, to evaporate, than can subsequently be removed by nebula advection or diffusion, until a strong local enhancement is produced which allows diffusive loss to balance the drifting source. Application of this process to enhancement of the abundance of water near the "ice line" will be discussed. Supported by the Origins of Solar Systems program.

Cuzzi, Jeffrey N.↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Martian Meteorites: Petrology

The session "Martian Meteorites: Petrology: included the following reports:Volatile Behavior in Lunar and Terrestrial Basalts During Shock: Implications for Martian Magmas; Problems with a Low-Pressure Tholeiitic Magmatic History for the Chassigny Dunite; Fast Cooling History of the Chassigny Martian Meteorite; Rehomogenized Interstitial and Inclusion Melts in Lherzolitic Shergottite ALH 77005: Petrologic Significance; Compositional Controls on the Formation of Kaersutite Amphibole in Shergottite Meteorites; Chemical Characteristics of an Olivine-Phyric Shergottite, Yamato 980459; Pb-Hf-Sr-Nd Isotopic Systematics and Age of Nakhlite NWA 998; Noble Gases in Two Samples of EETA 79001 (Lith. A); Experimental Constraints on the Iron Content of the Martian Mantle; and Mars as the Parent Body for the CI Carbonaceous Chondrites: New Data.

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