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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

Rosen, A.↗
NASA NTRS1977

Distribution of molecular weight in glyceride polymerizates or aggregates of them after contact with lunar grains

An attempt is made to report on experiments in which a molecular-weight increase was determined in thin layers of triglyceride-containing glycerides after thin-layer contact for two years with lunar topsoil grains at 25 C without any thermal activation. It is noted that solidification was observed on both dielectric grains and metal-rich areas and that changes in viscosity and molecular weights were first detected by solidification of surface layers. Gel permeation chromatography is described which detected a general shift of the Gaussian distribution of the molecular-weight data toward generally higher molecular weights as well as an increase in mean molecular weight. Reaction mechanisms are considered, and results of spectrographic analysis are cited which support the interpretations of the molecular-weight data.

Asunmaa, S. K.↗
NASA NTRS1982

Ultrahigh molecular weight aromatic siloxane polymers

The condensation of a diol with a silane in toluene yields a silphenylene-siloxane polymer. The reaction of stiochiometric amounts of the diol and silane produced products with molecular weights in the range 2.0 - 6.0 x 10 to the 5th power. The molecular weight of the product was greatly increased by a multistep technique. The methodology for synthesis of high molecular weight polymers using a two step procedure was refined. Polymers with weight average molecular weights in excess of 1.0 x 10 to the 6th power produced by this method. Two more reactive silanes, bis(pyrrolidinyl)dimethylsilane and bis(gamma butyrolactam)dimethylsilane, are compared with the dimethyleminodimethylsilane in ability to advance the molecular weight of the prepolymer. The polymers produced are characterized by intrinsic viscosity in tetrahydrofuran. Weight and number average molecular weights and polydispersity are determined by gel permeation chromatography.

Ludwick, L. M.↗
NASA NTRS1986

An optical imaging and polarimetric study of the Lynds 723 and Barnard 335 molecular outflow regions

Optical polarization measurements are reported for a sample of stars viewed through the periphery of two dense molecular clouds, Barnard 335 and Lynds 723. These observations suggest that the direction of the magnetic field threading these clouds lies along position angle 111 + or - 4 deg for B335 and 90 + or - 8 deg for L723. In each case, the deduced field direction is approximately parallel to the direction defined by a collimated bipolar molecular outflow driven by a highly obscured FIR source. R, I, and H-alpha CCD images of these regions reveal knots of optical emission apparently associated with the molecular outflows. In the case of L723, two emission features are found within the blueshifted wing of the molecular outflow; along with the FIR source, these knots define a position angle nearly identical to that of the molecular flow. For B335, the observed emission knot lies in the redshifted wing of the molecular outflow along a position angle approximately equal to that of the flow.

Vrba, F. J.↗
NASA NTRS1988

Submillimeter and far-infrared line observations of M17 SW - A clumpy molecular cloud penetrated by ultraviolet radiation

Millimeter, submillimeter, and far-IR spectroscopic observations of the M17 SW star formation region are reported. Strong forbidden C II 158 micron and CO J = 7 - 6 line emission arises in an H II region/molecular cloud interface of several pc thickness. Weaker forbidden C II emission appears to be extended over 15 pc throughout the molecular cloud. CO J = 14 - 13 and forbidden O I 145 micron spectra indicate high temperatures and densities for both molecular and atomic gas in the interface. The results require the molecular cloud near the interface to be clumpy or filamentary. The extended forbidden C II emission throughout the molecular cloud has a level around 20 times higher than expected from a single molecular cloud interface exposed to an ultraviolet radiation field typical of the solar neighborhood. The high gas temperature of molecular material in the UV-illuminated interface region suggests that CO self-shielding and heating of CO by photoelectrons are important.

Stutzki, J.↗
NASA NTRS1990

Unbound molecular complexes in M33

The HI content of the nearby spiral galaxy M33 (d approx. 0.8 Mpc) has been the subject of many detailed studies (most recently Deul and van der Hulst 1987), but similar data on the molecular gas component has been lacking. This galaxy is currently undergoing vigorous high-mass star formation, as evidenced by the many OB associations and HII regions, and so is expected to possess at least some molecular gas. Interferometric studies have detected molecular clouds similar to Galactic Giant Molecular Clouds (GMCs) (Boulanger et al. 1988; Wilson et al. 1988). Researchers have recently mapped the nuclear region of M33 in the CO J=1-0 line with a 12 m telescope (half power beam width 55 inches approx. 210 pc) out to a radius of 3.5 minutes in order to trace the detailed distribution of the molecular gas. The resulting map reveals six large complexes with diameters of 200 to 400 pc. Interferometer observations of these regions have resolved them into individual molecular clouds similar to Galactic GMCs (Wilson et al. 1988). The complexes shown are much larger than individual Galactic GMCs (Sanders, Scoville, and Solomon 1985), but are somewhat smaller on average than the large associations seen in the grand-design spiral galaxy M51 (Rand and Kulkarni 1989). If we extend the velocity-diameter relation observed for Galactic GMCs to these larger structures, the predicted velocity widths are a factor of 1.5 to 3 times greater than the observed full-width half-maximum velocities (13 to 29 km (s-1). The peak brightness temperatures are approx. 0.2 K, at least a factor of 10 lower than what is observed for Galactic GMCs. If these large structures are made up of objects similar to Galactic GMCs, the area filling factor of the small clouds is roughly 10 percent. These results suggest that these complexes are not very large GMCs, but rather are associations of many individual GMCs or GMCs embedded in a diffuse gas component.

Wilson, Christine D.↗
NASA NTRS1990

Spatial variation of the physical conditions of molecular gas in galaxies

Multi-line studies of CO-12, CO-13, C-18O, HCN, and HCO(+) at 3 mm, 1.3 mm, and 0.8 mm using the Institute for Radio Astronomy in the Millimeter range (IRAM) 30 m telescope, with the IRAM superconductor insulator superconductor (SIS) receivers and the Max Planck Institute for External Physics (MPE) 350 GHz SIS receiver, show that the densities and temperatures of molecular gas in external galaxies change significantly with position. CO-12 measures the densities and temperature of diffuse interclump molecular gas, but not the bulk of the molecular gas. Simple one-component models, with or without external heating, cannot account for the weakness of the CO-12 J = 3 to 2 line relative to J = 2 to 1 and J = 1 to 0. CO-12 does not trace the bulk of the molecular gas, and optical depth effects obviate a straightforward interpretation of CO-12 data. Instead, researchers turned to the optically thin CO isotopes and other molecular species. Isotopic CO lines measure the bulk of the molecular gas, and HCN and HCO(+) pick out denser regions. Researchers find a warm ridge of gas in IC 342 (Eckart et al. 1989), denser gas in the starburst nucleus of IC 342, and a possible hot-spot in NGC 2903. In IC 342, NGC 2146, and NGC 6764, the CO-13 J = 2 to 1 line is subthermally populated, implying gas densities less than or equal to 10(exp 4) cm(-3).

Jackson, James M.↗
NASA NTRS1991

Effect of molecular weight on polyphenylquinoxaline properties

A series of polyphenyl quinoxalines with different molecular weight and end-groups were prepared by varying monomer stoichiometry. Thus, 4,4'-oxydibenzil and 3,3'-diaminobenzidine were reacted in a 50/50 mixture of m-cresol and xylenes. Reaction concentration, temperature, and stir rate were studied and found to have an effect on polymer properties. Number and weight average molecular weights were determined and correlated well with viscosity data. Glass transition temperatures were determined and found to vary with molecular weight and end-groups. Mechanical properties of films from polymers with different molecular weights were essentially identical at room temperature but showed significant differences at 232 C. Diamine terminated polymers were found to be much less thermooxidatively stable than benzil terminated polymers when aged at 316 C even though dynamic thermogravimetric analysis revealed only slight differences. Lower molecular weight polymers exhibited better processability than higher molecular weight polymers.

Jensen, Brian J.↗
NASA NTRS1991

A 99 percent purity molecular sieve oxygen generator

Molecular sieve oxygen generating systems (MSOGS) have become the accepted method for the production of breathable oxygen on military aircraft. These systems separate oxygen for aircraft engine bleed air by application of pressure swing adsorption (PSA) technology. Oxygen is concentrated by preferential adsorption in nitrogen in a zeolite molecular sieve. However, the inability of current zeolite molecular sieves to discriminate between oxygen and argon results in an oxygen purity limitations of 93-95 percent (both oxygen and argon concentrate). The goal was to develop a new PSA process capable of exceeding the present oxygen purity limitations. A novel molecular sieve oxygen concentrator was developed which is capable of generating oxygen concentrations of up to 99.7 percent directly from air. The process is comprised of four absorbent beds, two containing a zeolite molecular sieve and two containing a carbon molecular sieve. This new process may find use in aircraft and medical breathing systems, and industrial air separation systems. The commercial potential of the process is currently being evaluated.

Miller, G. W.↗
NASA NTRS1992

The molecular interstellar medium in two giant H II regions in M33 - NGC 604 and NGC 595

This study reports single-dish and interferometric CO observations for the two largest H II regions in M33, NGC 604, and NGC 595. Six individual molecular clouds are identified in the H II regions. Molecular and virial masses for three resolved clouds in NGC 604 agree very well, from which it is inferred that the CO-to-H2 conversion factor in this region is the same as it is in the inner disk of M33 and in the Galaxy, despite a metallicity in NGC 604 that is three times below solar. The total gas mass of the molecular complex associated with NGC 604 estimated from single-dish data is dissimilar to those of molecular complexes in the inner disk of M33, while the molecular gas mass of NGC 505 is roughly an order or magnitude smaller. Both regions contain a large mass fraction of atomic hydrogen, which suggests that photodissociation of molecular hydrogen is an important process in these energetic H II regions.

Wilson, Christine D.↗
NASA NTRS1993

The molecular matching problem

Molecular chemistry contains many difficult optimization problems that have begun to attract the attention of optimizers in the Operations Research community. Problems including protein folding, molecular conformation, molecular similarity, and molecular matching have been addressed. Minimum energy conformations for simple molecular structures such as water clusters, Lennard-Jones microclusters, and short polypeptides have dominated the literature to date. However, a variety of interesting problems exist and we focus here on a molecular structure matching (MSM) problem.

Kincaid, Rex K.↗
NASA NTRS1992

158 micrometers (CII) mapping of the Orion molecular cloud

Data from the inner regions of the Orion nebula in the 157.7409 micrometers (CII) fine structure line is investigated. Large scale strip maps in (CII) across the face of the Orion molecular cloud, and CO spectra at selected positions in the Orion HII region/molecular cloud interface were obtained. The total (CII) luminosity from the Orion molecular cloud is estimated to be approximately 1500 of the solar luminosity or 0.3 of the far infrared luminosity. The overall properties of the Orion molecular cloud deduced are: the photodissociated gas to molecular gas mass fraction, the (CII) line to far infrared continuum intensity ratio and the (CII)/CO(12) (1 to 0) line intensity ratio are the same for the Orion molecular cloud and the nuclei of non-starburst galaxies. The observations provide an important link between (CII) emission from galactic molecular clouds and the nuclei of external galaxies.

Stacey, G. J.↗
NASA NTRS1994

Multiple outflows in the bipolar planetary nebula M1-16: A molecular line study

Extensive observations of the molecular gas in the young, compact planetary nebula M1-16 have been made, using the Swedish-ESO-Submillimeter Telescope. A map of the CO J = 2-1 emission shows that the molecular envelope contains both a slow and a fast outflow with expansion velocities of 19 km/s and greater than 34 km/s, respectively. The slow outflow is mildly elliptical, while the fast molecular outflow is bipolar. This fast outflow is roughly aligned with the very fast outflows recently found in the optical, while the long axis of the slow elliptical outflow is roughly orthogonal to the optical outflow axis. The kinematic timescales for the CO fast outflow and the optical very fast outflow agree closely, supporting the view that the former represents material in the slow outflow accelerated by the very fast outflow. The kinematic signature of a disk expanding with about 15.5 km/s can also be seen in the CO J = 2-1 data. The mass-loss rate (a) for the slow outflow is greater than or equal to 2.8 x 10(exp -5) solar mass/yr and possibly as large as 9 x 10(exp -5) solar mass/yr, (b) for the fast outflow is greater than or equal to 5 x 10(exp -6) solar mass/yr, and (c) for the very fast optically visible outflow is approximately equal 5 x 10(exp -7) solar mass/yr. The disk mass is approximately equal 6 x 10(exp -3) solar mass. Grain photoelectric heating results in temperatures of 20-70 K in molecular gas of the slow outflow. The (13)C/(12)C abundance ratio in M1-16 is found to be 0.33, quite possibly the highest found for any evolved object. Upper limits for the (18)O/(16)O and (17)O/(16)O ratios were found to be consistent with the values found in AGB stars. A search for other molecular species in M1-16 resulted in the detection of the high-excitation species HCN, CN, (13)CN, HCO(+), and H(13)CO(+) and possibly N2H(+). Both the HCO(+)/HCN and CN/HCN line-intensity ratios are enhanced, the former by a very large factor, over the values found in the envelopes of AGB stars, probably as a result of enhancement of the CN and HCO(+) abundances due to photochemistry induced by the stellar UV. The CS J = 2-1, SiO J = 2-1 (v = 0), and SiS J = 6-5 lines were not detected to low levels. For the high-excitation molecules, adequate collisional excitation of rotational levels and survival against photodissociation by the UV radiation requires significant clumping of the molecular gas into clumps with H2 densities approximately 10(exp 5)/cu cm. The IRAS fluxes of M1-16, assuming negligible contribution from line emission, imply the presence of about (1.7-0.4) x 10(exp -3) solar mass of cool dust (temperature around 50 K) and a smaller quantity, (2.7-3.1) x 10(exp -6) solar mass, of warmer dust (temperature around 125 K) for a power-law emissivity index p = 1-2. The evolutionary nature of M1-16 cannot be explained by existing single-star models of post-AGB evolution. The very high (13)C/(12)C abundance ratio in M1-16 suggests a possible evolutionary connection between M1-16 and the rare class of J-type silicate-carbon stars which also have high (13)C/(12)C ratios and are thought to be binary systems with accretion disks.

Sahai, Raghvendra↗
NASA NTRS1997

To-date spacecraft applications and demonstration testing results, and future product development for new molecular adsorber technologies

The use of molecular adsorbers, in order to aid in the reduction of the spacecraft contamination levels, is discussed. Molecular adsorbers are characterized by an extremely large surface area, molecularly-porous substructure, and processing charged sites capable of retaining molecular contaminant species. Molecular adsorbers were applied on two Hubble Space Telescope servicing missions, as well as on the tropical rainfall measuring mission. The use of molecular adsorbers carries the potential for low cost, easy fabrication and integration of reliable means for reducing the contamination level around spacecraft.

Thomson, Shaun↗
NASA NTRS2000

Update on N2O4 Molecular Sieving with 3A Material at NASA/KSC

During its operational life, the Shuttle Program has experienced numerous failures in the Nitrogen Tetroxide (N2O4) portion of Reaction Control System (RCS), many of which were attributed to iron-nitrate contamination. Since the mid-1980's, N2O4 has been processed through a molecular sieve at the N2O4 manufacturer's facility which results in an iron content typically less than 0.5 parts-per-million-by-weight (ppmw). In February 1995, a Tiger Team was formed to attempt to resolve the iron nitrate problem. Eighteen specific actions were recommended as possibly reducing system failures. Those recommended actions include additional N2O4 molecular sieving at the Shuttle launch site. Testing at NASA White Sands Test Facility (WSTF) determined an alternative molecular sieve material could also reduce the water-equivalent content (free water and HNO3) and thereby further reduce the natural production of iron nitrate in N2O4 while stored in iron-alloy storage tanks. Since April '96, NASA Kennedy Space Center (KSC) has been processing N2O4 through the alternative molecular sieve material prior to delivery to Shuttle launch pad N2O4 storage tanks. A new, much larger capacity molecular sieve unit has also been used. This paper will evaluate the effectiveness of N2O4 molecular sieving on a large-scale basis and attempt to determine if the resultant lower-iron and lower-water content N2O4 maintains this new purity level in pad storage tanks and shuttle flight systems.

Davis, Chuck↗
NASA NTRS2004

Workshop on Molecular Evolution

Molecular evolution has become the nexus of many areas of biological research. It both brings together and enriches such areas as biochemistry, molecular biology, microbiology, population genetics, systematics, developmental biology, genomics, bioinformatics, in vitro evolution, and molecular ecology. The Workshop provides an important contribution to these fields in that it promotes interdisciplinary research and interaction, and thus provides a glue that sticks together disparate fields. Due to the wide range of fields addressed by the study of molecular evolution, it is difficult to offer a comprehensive course in a university setting. It is rare for a single institution to maintain expertise in all necessary areas. In contrast, the Workshop is uniquely able to provide necessary breadth and depth by utilizing a large number of faculty with appropriate expertise. Furthermore, the flexible nature of the Workshop allows for rapid adaptation to changes in the dynamic field of molecular evolution. For example, the 2003 Workshop included recently emergent research areas of molecular evolution of development and genomics.

Cummings, Michael P.↗
NASA NTRS2005

Warm Molecular Gas Traced with CO J = 7 --> 6 in the Galaxy's Central 2 Parsecs: Dynamical Heating of the Circumnuclear Disks

We present an 11" resolution map of the central 2 pc of the Galaxy in the CO J = 7 --> 6 rotational transition. The CO emission shows rotation about Sgr A* but also evidence for noncircular turbulent motion and a clumpy morphology. We combine our data set with available CO measurements to model the physical conditions in the disk. We find that the molecular gas in the region is both warm and dense, with T approx. 200-300 K and n(sub H2) approx. (5-7) x 10(exp 4) cm(exp -3). The mass of warm molecular gas we measure in the central 2 pc is at least 2000 M(solar), about 20 times the UV-excited atomic gas mass, ruling out a UV heating scenario for the molecular material. We compare the available spectral tracers with theoretical models and conclude that molecular gas is heated with magnetohydrodynamic shocks with v approx. 10-20 km s(exp -1) and B approx. 0.3- 0.5 mG. Using the conditions derived with the CO analysis, we include the other important coolants, neutral oxygen and molecular hydrogen, to estimate the total cooling budget of the molecular material. We derive a mass-to-luminosity ratio of approx. 2-3 M(solar)(L(solar)exp -1), which is consistent with the total power dissipated via turbulent decay in 0.1 pc cells with v(sub rms) approx. 15 kilometers per second. These size and velocity scales are comparable to the observed clumping scale and the velocity dispersion. At this rate, the material near Sgr A* is dissipating its orbital energy on an orbital timescale and cannot last for more than a few orbits. Our conclusions support a scenario in which the features near Sgr A* such as the circumnuclear disk and northern arm are generated by infalling clouds with low specific angular momentum.

galatic nuclei↗
NASA NTRS2023

The Mid-Infrared Molecular Inventory Towards Orion IRc2

We present the first high spectral resolution mid-infrared survey in the Orion BN/KL region, covering 7.2 to 28.3μm. With SOFIA/EXES we target the enigmatic source Orion IRc2. While this is in the most prolifically studied massive star-forming region, longer wavelengths and molecular emission lines dominated previous spectral surveys. The mid-infrared observations in this work access different components and molecular species in unprecedented detail. We unambiguously identify two new kinematic components, both chemically rich with multiple molecular absorption lines. The “blue clump” has ν LSR = −7.1 ± 0.7 km s −1 and the “red clump” 1.4 ± 0.5 km s −1 . While the blue and red clump shave similar temperatures and line widths, molecular species in the blue clump have higher column densities. They are both likely linked to pure rotational H 2 emission also covered by this survey. This work provides evidence for the scenario that the blue and red clumps are distinct components unrelated to the classic components in the Orion BN/KL region. Comparison to spectroscopic surveys towards other infrared targets in the region show that the blue clump is clearly extended. We analyze, compare, and present in depth findings on the physical conditions of C 2 H 2 , 13 CCH 2 , CH 4 , CS, H 2 O, HCN, H 13 CN, HNC, NH 3 , and SO 2 absorption lines and an H 2 emission line associated with the blue and red clumps. We also provide limited analysis of H 2 O and SiO molecular emission lines towards Orion IRc2 and the atomic forbidden transitions [FeII], [SI], [SIII], and [NeII].

Atomic spectroscopy↗