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NASA NTRS1995

Airborne Astronomy with a 150 micron - 400 micron Heterodyne Spectrometer

This report summarizes work done under NASA Grant NAG2-753 awarded to the University of Colorado. The project goal was to build a far-infrared heterodyne spectrometer for NASA's Kuiper Airborne Observatory, and to use this instrument to observe atomic and molecular spectral lines from the interstellar medium. This goal was successfully achieved. Detections of particular note have been the 370 micron line of neutral atomic carbon, the 158 micron transition of ionized carbon, many of the high-J rotational lines of CO-12 and CO-13 between J=9-8 and J=22-21, the 119 micron and 163 micron rotational lines of OH, the 219 micron ground-state rotational line of H2D(+), and the 63 microns fine structure line of neutral atomic oxygen. All of these lines were observed at spectral resolutions exceeding 1 part in 10(exp 6), thereby allowing accurate line shapes and Doppler velocities to be measured.

Betz, A. L.↗

NASA NTRS2000

Photodissociation Regions

The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV< hNu < 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photodissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with the advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C(+) and O; rovibrational lines of H2; rotational lines of CO; broad mid-IR features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C(+) to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158, micrometers with the CO J=1-0 emission, the CO J=1-0 luminosity with the interstellar molecular mass, and the [CII] 158 micrometers plus [OI] 63 micrometers luminosity with the IR continuum luminosity. On a more global scale, PDR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.

Hollenbach, David J.↗

NASA NTRS1991

Surface disordering of Pb(110)

A molecular dynamics simulation of Pb(110), using embedded atom method energy functional and two-body potential derived for the purpose, shows that near 400 K the three surface layers begin to disorder well before the bulk (interior) layers. Transfer of atoms from the first subsurface layer to the surface layer occurs. Disordering propagates beyond the top three layers above 550 K, accompanied by formation of an adlayer and vacancies in the top three layers. Behavior of the two-dimensional layer structure factors indicates that disordering is anisotropic. Simulation results are consistent with experimental observations of surface roughening near 400 K and more extensive surface ordering above 525 K. Results are consistent with simulations for Ni and Al.

Tibbits, P.↗

NASA NTRS1999

Photodissociation Regions in the Interstellar Medium of Galaxies

The interstellar medium of galaxies is the reservoir out of which stars are born and into which stars inject newly created elements as they age. The physical properties of the interstellar medium are governed in part by the radiation emitted by these stars. Far-ultraviolet (6 eV less than h(nu) less than 13.6 eV) photons from massive stars dominate the heating and influence the chemistry of the neutral atomic gas and much of the molecular gas in galaxies. Predominantly neutral regions of the interstellar medium in which the heating and chemistry are regulated by far ultraviolet photons are termed Photo-Dissociation Regions (PDRs). These regions are the origin of most of the non-stellar infrared (IR) and the millimeter and submillimeter CO emission from galaxies. The importance of PDRs has become increasingly apparent with advances in IR and submillimeter astronomy. The IR emission from PDRs includes fine structure lines of C, C+, and O; rovibrational lines of H2, rotational lines of CO; broad middle features of polycyclic aromatic hydrocarbons; and a luminous underlying IR continuum from interstellar dust. The transition of H to H2 and C+ to CO occurs within PDRs. Comparison of observations with theoretical models of PDRs enables one to determine the density and temperature structure, the elemental abundances, the level of ionization, and the radiation field. PDR models have been applied to interstellar clouds near massive stars, planetary nebulae, red giant outflows, photoevaporating planetary disks around newly formed stars, diffuse clouds, the neutral intercloud medium, and molecular clouds in the interstellar radiation field-in summary, much of the interstellar medium in galaxies. Theoretical PDR models explain the observed correlations of the [CII] 158 microns with the COJ = 1-0 emission, the COJ = 1-0 luminosity with the interstellar molecular mass, and the [CII] 158 microns plus [OI] 63 microns luminosity with the IR continuum luminosity. On a more global scale, MR models predict the existence of two stable neutral phases of the interstellar medium, elucidate the formation and destruction of star-forming molecular clouds, and suggest radiation-induced feedback mechanisms that may regulate star formation rates and the column density of gas through giant molecular clouds.

Hollenbach, David J.↗

NASA NTRS1980

Carbon Fibers Conductivity Studies

In an attempt to understand the process of electrical conduction in polyacrylonitrile (PAN)-based carbon fibers, calculations were carried out on cluster models of the fiber consisting of carbon, nitrogen, and hydrogen atoms using the modified intermediate neglect of differential overlap (MINDO) molecular orbital (MO) method. The models were developed based on the assumption that PAN carbon fibers obtained with heat treatment temperatures (HTT) below 1000 C retain nitrogen in a graphite-like lattice. For clusters modeling an edge nitrogen site, analysis of the occupied MO's indicated an electron distribution similar to that of graphite. A similar analysis for the somewhat less stable interior nitrogen site revealed a partially localized II electron distribution around the nitrogen atom. The differences in bonding trends and structural stability between edge and interior nitrogen clusters led to a two-step process proposed for nitrogen evolution with increasing HTT.

Yang, C. Y.↗

NASA NTRS1994

The interstellar medium in the starburst regions of NGC 253 and NGC 3256

We discuss observations of the (C II) 158 micrometers, (O I) 63 micrometers, (Si II) 35 micrometers, (O III) 52,88 micrometers, and (S III) 33 micrometers fine-structure transitions toward the central 45 seconds of the starburst galaxies NGC 253 and NGC 3256. The (C II) and (O I) emission probably originates in photodissociated gas at the surfaces of molecular clouds, although a small (less than or approximately 30%) contribution to the (C II) flux from H II regions cannot be ruled out. The (O III) and (S III) lines originate in H II regions and the (Si II) flux is best explained as originating in H II regions with some contribution from photodissociation regions (PDRs). The gas phase silicon abundance is nearly solar in NGC 253, which we interpret as evidence for grain destruction in the starburst region. We find that the photodissociated atomic gas has densities approximately 10(exp 4)/cu cm and temperature 200-300 K. About 2% of the gas is in this phase. The thermal gas pressure in the PDRs, P(PDR)/k approximately 1-3 x 10(exp 6) K/cu cm, might represent the 'typical' interstellar gas pressure in starburst systems. The Far Ultraviolet (FUV) radiation fields illuminating the clouds are 10(exp 3)-10(exp 4) stronger than the local Galactic FUV field and come from the contribution of many closely packed O and B stars. For the central 250 pc of NGC 253, we find that the H II gas has an average density n(sub e) is approximately 400/cu cm. This corresponds to a thermal pressure P(H II)/k approximately 7 x 10(exp 6) K/cu cm which is approximately P(PDR)/k, suggesting that the ionized gas is in pressure equilibrium with the photodissociated gas at the surfaces of molecular clouds. The H II gas fills a significant fraction, approximately 0.01-0.3, of the volume between the clouds. The effective temperature of the ionizing stars in NGC 253 is greater than or approximately 34,500 K; 2 x 10(exp 5) O7.5 stars would produce the observed Lyman countinuum photon luminosity. The average separation between the stars is approximately 3 pc. Applying the simple model for the interstellar medium in galactic nuclei of Wolfire, Tielens, & Hollenbach (1990), we find the molecular gas in the central regions of NGC 253 and NGC 3256 to be distributed in a large number (5 x 10(exp 3) to 5 x 10(exp 5)) of small (0.5-2 pc), dense (approximately 10(exp 4)/cu cm) clouds (or alternatively 'thin-flattened' structures) with volume filling factors 10(exp -3) to 10(exp -2), very different from the local Interstellar Medium (ISM) of the Galaxy. We suggest a self-consistent scenario for the ISM in NGC 253 in which clouds and H II gas are in pressure balance with a supernova-shocked, hot 1-3 x 10(exp 6) K, low-density (approximately 10(exp 4)/cu cm), all pervasive medium. A feedback mechanism may be indicated in which the pressure generated by the supernovae compresses the molecular clouds and triggers further massive star formation. The similarity of ISM parameters deduced for NGC 253, NGC 3256, and M82 (Lord et al. 1993) suggests that the ISM properties are independent of the luminosity of the starburst or the triggering mechanism, but are rather endemic to starburst systems. The starburst in NGC 3256 appears to be a scaled-up version of the NGC 253 and M82 starbursts.

Carral, P.↗

NASA NTRS1985

Cometary comae

The basis of our knowledge about the structure and composition of a comet nucleus is examined. Such knowledge is inferred from observations of the cometary atmosphere (coma). However, photodissociation, photoionization, and chemistry destroy the mother molecules evaporating from the nucleus. To extract the primary information, the chemical kinetics and the physics of the coma are modeled with a computer and the results are compared with coma observations. The physics and chemistry for a dust free coma are described taking into account energy balance, multi-fluid flow for fast atomic and molecular hydrogen and the bulk fluid, and the transition from a collision dominated inner region to the free molecular flow outer region. Special attention is paid to the molecular data requirements for the current modeld and for extended models which will include solar wind interaction and dust. Such models are an important tool in support of the Giotto mission to Halley's comet, in the analysis and interpretation of coma observations, and in the understanding of the earliest history of the solar system.

Huebner, W. F.↗

NASA NTRS1992

Z306 molecular contamination ad hoc committee results

LDEF external surfaces which did not receive significant amounts of atomic oxygen were observed to be coated with a brown contamination, apparently the result of a condensed organic residue darkened due to UV radiation exposure. During the initial Materials Special Investigation Group (MSIG) Meeting after LDEF deintegration, held in Seattle - July 1990, this organic contamination was the subject of much discussion. The amount of contamination was thought to be significant and its source was immediately believed to be the Z306 black thermal control coating used to coat the entire inner surface of LDEF. Due to the size of the structure, it was not feasible to bake-out the coating. However, initial data on the contamination film was confusing in that significant amounts of silicon was observed by several different researchers. Silicon (from silicone) was not expected to be a potential outgassing product of the Z306 polyurethane coating. To investigate the connection between external contamination and the interior paint, a MSIG ad hoc committee was formed.

Golden, Johnny L.↗

NASA NTRS1989

Accurate quantum chemical calculations

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Bauschlicher, Charles W., Jr.↗

NASA NTRSDate not supplied

Apatite Nanoresponse to Acidic Dissolution

Phosphorus uptake by plants and organisms is one of the most important life-sustaining processes occurring in the critical zone (CZ). Because 95% of Earth’s reserves is relatively immobile in the form of apatite, plants and organisms rely on molecular scale solubilization process to extract available P. As the world experiences a global P shortage, influencing food production, it becomes increasingly important to understand apatite dissolution. The detailed study of chemically weathered apatite surfaces at the μm to nm-scale is key to understanding P solubilization and uptake in the CZ, allowing for better crop management and efficient fertilization. Apatite weathering is generally viewed in terms of a pH-dependent process where protons weaken atomic bonds, this leading to the disintegration of the apatite structure. A general feature of apatite weathering in acid and near neutral pH conditions is an apparent non-stoichiometric dissolution characterized by [Ca/P]aq > 1.66 in both fluorapatites (FAP) and hydroxyapatites (HAP). This process leads to the formation of a surface altered layer (SAL) with a different composition from the bulk, which many have argued is a Ca-depleted “leached layer.” We investigated apatite weathering at the nanoscale using FIB-prepared TEM-foils. Our preliminary results based on laboratory-altered FAP at ambient T and pH 3 show the formation of amorphous SALs with a maximum thickness of ~10 nm. High resolution chemical mapping and profiling using STEM-EELS and STEM-EDXS indicate that the SALs are generally, but not always, depleted in Ca and enriched in P. These results provide an alternate view of the mechanism of apatite dissolution with stoichiometric breakdown of the apatite structure, followed by the reprecipitation of an amorphous surface layer depleted in Ca. This mechanism can be described in terms of coupled interfacial dissolution-reprecipitation (CIDR), which is increasingly viewed as a universal mechanism of silicate mineral and glass dissolution. Our observation that apatite may dissolve similarly to silicates implies not only that apatite weathering may be more complex than originally thought, but also that the CIDR mechanism may extend beyond silicates.

mineralogy↗

NASA NTRS1993

Contamination on LDEF: Sources, distribution, and history

An introduction to contamination effects observed on the Long Duration Exposure Facility (LDEF) is presented. The activities reported are part of Boeing's obligation to the LDEF Materials Special Investigation Group. The contamination films and particles had minimal influence on the thermal performance of the LDEF. Some specific areas did have large changes in optical properties. Films also interfered with recession rate determination by reacting with the oxygen or physically shielding underlying material. Generally, contaminant films lessen the measured recession rate relative to 'clean' surfaces. On orbit generation of particles may be an issue for sensitive optics. Deposition on lenses may lead to artifacts on photographic images or cause sensors to respond inappropriately. Particles in the line of sight of sensors can cause stray light to be scattered into sensors. Particles also represent a hazard for mechanisms in that they can physically block and/or increase friction or wear on moving surfaces. LDEF carried a rather complex mixture of samples and support hardware into orbit. The experiments were assembled under a variety of conditions and time constraints and stored for up to five years before launch. The structure itself was so large that it could not be baked after the interior was painted with chemglaze Z-306 polyurethane based black paint. Any analysis of the effects of molecular and particulate contamination must account for a complex array of sources, wide variation in processes over time, and extreme variation in environment from ground to launch to flight. Surface conditions at certain locations on LDEF were established by outgassing of molecular species from particular materials onto adjacent surfaces, followed by alteration of those species due to exposure to atomic oxygen and/or solar radiation.

Pippin, Gary↗

NASA NTRS1993

Centrifugally driven winds from protostellar disks. I - Wind model and thermal structure

The thermal structure of a wind that is centrifugally driven from the surface of a protostellar disk is studied. A generalized version of the Blandford and Payne self-similar wind model is introduced, and the temperature and ionization distributions in the outflow are investigated. For the evolution of atomic winds, the heat equation and the rate equations that describe the ionization and excitation state of hydrogen are solved self-consistently. Ambipolar diffusion is found to be a robust mechanism for heating the gas. In the more powerful outflows, molecular hydrogen is collisionally dissociated close to the disk surface, and hydrogen is mainly atomic within a few astronomical units from the central source. It is also demonstrated that these outflows have enough momentum to lift dust grains from the disk surface.

Safier, Pedro N.↗

NASA NTRS2024

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

Formation and migration of austenite-martensite interfaces plays the key role in reversible martensitic transformations of shape memory alloys (SMAs). How these interfaces interact with the SMA microstructure is a primary determining factor in important functional properties such as hysteresis and transformation span. As such, successful microstructural engineering of SMAs requires in-depth knowledge of interface behavior. The rapid nature of martensitic transformations makes experimental observations of moving austenite-martensite interfaces challenging. Molecular dynamics (MD) simulation is a unique tool which can probe the atomic-scale details of austenite-martensite interfaces as they migrate through different microstructures. However, in focusing on the entire transformation process, including the nucleation of new phases, MD studies are usually performed so far from equilibrium that their relevance to experiment is questionable. Here, we demonstrate new MD techniques to generate energetically preferred austenite-martensite interfaces in NiTi under near-equilibrium conditions. The interfaces are semi-coherent, exhibiting a series of structural disconnections, and they can migrate rapidly through single crystals under only small thermodynamic driving forces. In contrast, when interfaces migrate in polycrystals, their motion is impeded by thermoelastic effects as well as changes in orientation relationships at grain boundaries. Microstructures which accumulate large amounts of elastic energy tend to release some fraction through irreversible, hysteresis-inducing mechanisms. We demonstrate that engineering microstructures with less constraints is a viable strategy to produce SMAs with reduced hysteresis and transformation span. Similar thermoelastic and hysteresis-inducing mechanisms also arise when austenite-martensite interfaces encounter precipitates and can be controlled by tuning characteristics of the precipitate distribution.

Gabriel Plummer↗

NASA NTRSDate not supplied

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

The formation and migration of austenite-martensite interfaces plays the key role in reversible martensitic transformations of shape memory alloys (SMAs). How these interfaces interact with the SMA microstructure is a primary determining factor in important functional properties such as hysteresis and transformation span. As such, successful microstructural engineering of SMAs requires in-depth knowledge of interface behavior. The rapid nature of martensitic transformations makes experimental observations of moving austenite-martensite interfaces challenging. Molecular dynamics (MD) simulation is a unique tool which can probe the atomic-scale details of austenite-martensite interfaces as they migrate through different microstructures. However, in focusing on the entire transformation process, including the nucleation of new phases, MD studies are usually performed so far from equilibrium that their relevance to experiment is questionable. Here, we demonstrate new MD techniques to generate energetically preferred austenite-martensite interfaces in NiTi under near-equilibrium conditions. The interfaces are semi-coherent, exhibiting a series of structural disconnections, and they can migrate rapidly through single crystals under only small thermodynamic driving forces. In contrast, when interfaces migrate in polycrystals, their motion is impeded by thermoelastic effects as well as changes in orientation relationships at grain boundaries. Microstructures which accumulate large amounts of elastic energy tend to release some fraction through irreversible, hysteresis-inducing mechanisms. We demonstrate that engineering microstructures with less constraints is a viable strategy to produce SMAs with reduced hysteresis and transformation span. Similar thermoelastic and hysteresis-inducing mechanisms also arise when austenite-martensite interfaces encounter precipitates and can be controlled by tuning characteristics of the precipitate distribution.

Gabriel Plummer↗

NASA NTRSDate not supplied

Molecular Dynamics Simulations of Microstructural Effects on Austenite-Martensite Interfaces in NiTi

Gabriel Plummer↗

NASA NTRS1999

Interstellar Polycyclic Aromatic Compounds and Astrophysics

Polycyclic aromatic compounds (PACs), a class of organic molecules whose structures are characterized by the presence of two or more fused aromatic rings, have been the subject of astrophysical interest for nearly two decades. Large by interstellar standards (from as few as 20 to perhaps as many as several hundred atoms), it has been suggested that these species are among the most abundant interstellar molecules impacting a wide range of astrophysical phenomena including: the ubiquitous family of infrared emission bands observed in an ever-increasing assortment of astronomical objects; the subtle but rich array of discrete visible/near-infrared interstellar molecular absorption features known as the diffuse interstellar bands (DIBs); the broad near-infrared quasi-continuum observed in a number of nebulae known as excess red emission (ERE); the interstellar ultraviolet extinction curve and broad '2200 Angstrom bump'; the heating/cooling mechanisms of interstellar clouds. Nevertheless, until recently a lack of good-quality laboratory spectroscopic data on PACs under astrophysically relevant conditions (i.e. isolated, ionized molecules; ionized molecular clusters, etc.) has hindered critical evaluation and extension of this model

Hodgins, Douglas M.↗

NASA NTRS1988

The effects of atomic oxygen on polymeric materials

At the altitudes of low-earth orbit (LEO), atomic oxygen (AO) is the most abundant chemical species. This strong oxidizing agent reacts with virtually any organic material that is not already fully oxidized. Erosion by AO can be extensive and jeopardizes any protective coatings, thermal blankets, adhesives, and structural composites exposed on the exterior of satellites in LEO. Researchers prepared and tested organic materials for their susceptibility to AO using a commercial plasma asher which approximately simulates the oxygen effects in LEO. Experiments were performed on a polyimide, a polysulfone, and two epoxy adhesives into which low molecular-weight additives have been dissolved. Incorporated in the molecular structure of these additives are elements such as silicon whose nonvolatile oxides, which are formed on exposure to AO, remain as a coating on the surface to create a barrier between the remainder of the organic material and the AO. We find that the additives protect the materials, but the low solubility of some limit their utility. Concurrent studies are underway to measure the effect of the additives on the thermal expansion coefficients of the materials. Tows of aramid fibers, which are important components in the proposed tether satellite systems, have been eroded in the asher. The results which show that the square root of the mass remaining decreases linearly with the time of exposure (see the figure) are consistent with a constant rate of surface erosion. The tensile strength of these eroded tows decreases with time of exposure also; additional measurements are in progress.

Orwoll, Robert A.↗

NASA NTRS2006

The Effect of Bonding on the Fragmentation of Small Systems

Recent dissociative recombination (DR) experiments have reported that the observed reaction products depend on the structure, bonding, and charge centre of the molecular ion. For examples, the dominant product channel observed in the DR of D5(+)(2), N2O2(+)(1), and D5O2(+)(3) suggests that the former two ions have the form D3(+) D2, and NO(+) NO(1), respectively, whilst the latter is known to have the form D2O D(+) D2O (3). Here we compare and contrast these observations by investigating the DR of one of the simplest such systems, Li(+) H2. This system, a weakly bound cluster with the charge centre located on the lithium atom, will provide us with an excellent opportunity for investigating the role played by the type of bonds and charge centre in the DR process.

Thomas, R. D.↗