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NASA NTRS1985

Photodissociation regions. I - Basic model. II - A model for the Orion photodissociation region

A theoretical parameter study of the temperature and chemical structure of dense photodissociation regions and their resultant spectrum is presented. Models are discussed which are relevant not only to the dust and gas between molecular clouds and H II regions, but also apply to any neutral cloud illuminated by intense FUV fluxes. The models relate observed line and continuum emission from these regions to physical parameters such as the gas density and temperature, the elemental and chemical abundances, the local radiation field, and the grain properties. The results are applied to observational data from the OMC-1 region. The model shows that the observed high brightness temperature of the C I 609 microns line can be explained by emission from the C(+)/C/CO transition region. This difference with previous chemical models is due to a higher gas phase elemental abundance of carbon, to the charge exchange reactions of C(+) with S and SiO, and to carbon self-shielding.

Tielens, A. G. G. M.↗

NASA NTRS1993

Supersonic flow calculation using a Reynolds-stress and an eddy thermal diffusivity turbulence model

A second-order model for the velocity field and a two-equation model for the temperature field are used to calculate supersonic boundary layers assuming negligible real gas effects. The modeled equations are formulated on the basis of an incompressible assumption and then extended to supersonic flows by invoking Morkovin's hypothesis, which proposes that compressibility effects are completely accounted for by mean density variations alone. In order to calculate the near-wall flow accurately, correction functions are proposed to render the modeled equations asymptotically consistent with the behavior of the exact equations near a wall and, at the same time, display the proper dependence on the molecular Prandtl number. Thus formulated, the near-wall second order turbulence model for heat transfer is applicable to supersonic flows with different Prandtl numbers. The model is validated against flows with different Prandtl numbers and supersonic flows with free-stream Mach numbers as high as 10 and wall temperature ratios as low as 0.3. Among the flow cases considered, the momentum thickness Reynolds number varies from approximately 4,000 to approximately 21,000. Good correlation with measurements of mean velocity, temperature, and its variance is obtained. Discernible improvements in the law-of-the-wall are observed, especially in the range where the big-law applies.

Sommer, T. P.↗

NASA NTRS2013

A Comprehensive X-Ray Absorption Model for Atomic Oxygen

An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

supernova remnants↗

NASA NTRS1999

Envelope structure of deeply embedded young stellar objects in the Serpens Molecular Cloud

Aperture-synthesis and single-dish (sub-) millimeter molecular-line and continuum observations reveal in great detail the envelope structure of deeply embedded young stellar objects (SMM 1 = FIRS 1, SMM 2, SMM 3, SMM 4) in the densely star-forming Serpens Molecular Cloud. SMM 1, 3, and 4 show partially resolved (>2" = 800 AU) continuum emission in the beam of the Owens Valley Millimeter Array at lambda = 3.4-1.4 mm. The continuum visibilities accurately constrain the density structure in the envelopes, which can be described by a radial power law with slope -2.0 +/- 0.5 on scales of 300 to 8000 AU. Inferred envelope masses within a radius of 8000 AU are 8.7, 3.0, and 5.3 Msolar for SMM 1, 3, and 4, respectively. A point source with 20%-30% of the total flux at 1.1 mm is required to fit the observations on long baselines, corresponding to warm envelope material within approximately 100 AU or a circumstellar disk. No continuum emission is detected interferometrically toward SMM 2, corresponding to an upper limit of 0.2 Msolar assuming Td = 24 K. The lack of any compact dust emission suggests that the SMM 2 core does not contain a central protostar. Aperture-synthesis observations of the 13CO, C18O, HCO+, H13CO+, HCN, H13CN, N2H+ 1-0, SiO 2-1, and SO 2(2)-1(1) transitions reveal compact emission toward SMM 1, 3, and 4. SMM 2 shows only a number of clumps scattered throughout the primary field of view, supporting the conclusion that this core does not contain a central star. The compact molecular emission around SMM 1, 3, and 4 traces 5"-10" (2000-4000 AU) diameter cores that correspond to the densest regions of the envelopes, as well as material directly associated with the molecular outflow. Especially prominent are the optically thick HCN and HCO+ lines that show up brightly along the walls of the outflow cavities. SO and SiO trace shocked material, where their abundances may be enhanced by 1-2 orders of magnitude over dark-cloud values. A total of 31 molecular transitions have been observed with the James Clerk Maxwell and Caltech Submillimeter telescopes in the 230, 345, 490, and 690 GHz atmospheric windows toward all four sources, containing, among others, lines of CO, HCO+, HCN, H2CO, SiO, SO, and their isotopomers. These lines show 20-30 km s-1 wide line wings, deep and narrow (1-2 km s-1) self-absorption, and 2-3 km s-1 FWHM line cores. The presence of highly excited lines like 12CO 4-3 and 6-5, 13CO 6-5, and several H2CO transitions indicates the presence of material with temperatures > or approximately 100 K. Monte Carlo calculations of the molecular excitation and line transfer show that the envelope model derived from the dust emission can successfully reproduce the observed line intensities. The depletion of CO in the cold gas is modest compared to values inferred in objects like NGC 1333 IRAS 4, suggesting that the phase of large depletions through the entire envelope is short lived and may be influenced by the local star formation density. Emission in high-excitation lines of CO and H2CO requires the presence of a small amount of approximately 100 K material, comprising less than 1% of the total envelope mass and probably associated with the outflow or the innermost region of the envelope. The derived molecular abundances in the warm (Tkin > 20 K) envelope are similar to those found toward other class 0 YSOs like IRAS 16293-2422, though some species appear enhanced toward SMM 1. Taken together, the presented observations and analysis provide the first comprehensive view of the physical and chemical structure of the envelopes of deeply embedded young stellar objects in a clustered environment on scales between 1000 and 10,000 AU.

NASA Discipline Exobiology↗

NASA NTRS2001

Research on Spectroscopy, Opacity, and Atmospheres

With this funding I produced a web site kurucz.harvard.edu that can also be accessed by FTP. it has a 73GB disk that holds all of my atomic and diatomic molecular data, my tables of distribution function opacities, my grids of model atmospheres, colors, fluxes, etc., my programs that are ready for distribution, and most of my recent papers. Atlases and computed spectra will be added as they are completed. New atomic and molecular calculations will be added as they are completed.

Kurucz, Robert L.↗

NASA NTRS2021

Identifying Molecules as Biosignatures with Assembly Theory and Mass Spectrometry

The search for evidence of life elsewhere in the universe is hard because it is not obvious what signatures are unique to life. Here we postulate that complex molecules found in high abundance are universal biosignatures as they cannot form by chance. To explore this, we developed the first intrinsic measure of molecular complexity that can be experimentally determined, and this is based upon a new approach called assembly theory which gives the molecular assembly number (MA) of a given molecule. MA allows us to compare the intrinsic complexity of molecules using the minimum number of steps required to construct the molecular graph starting from basic objects, and a probabilistic model shows how the probability of any given molecule forming randomly drops dramatically as its MA increases. To map chemical space, we calculated the MA of ca. 2.5 million compounds, and collected data which showed the complexity of a molecule can be experimentally determined by using three independent techniques including infra-red spectroscopy, nuclear magnetic resonance, and by fragmentation in a mass spectrometer, and this data has an excellent corelation with the values predicted from our assembly theory. We then set out to see if this approach could allow us to identify molecular biosignatures with a set of diverse samples from around the world, outer space, and the laboratory including prebiotic soups. The results show that there is a non-living to living threshold in MA complexity and the higher the MA for a given molecule, the more likely that it had to be produced by a biological process. This work demonstrates it is possible to use this approach to build a life detection instrument that could be deployed on missions to extra-terrestrial locations to detect biosignatures, map the extent of life on Earth, and be used as a molecular complexity scale to quantify the constraints needed to direct prebiotically plausible processes in the laboratory. Such an approach is vital if we are going to find new life elsewhere in the universe or create de-novo life in the lab.

Stuart M Marshall↗

NASA NTRS1985

Protostellar disks and star formation

The status of theoretical work on protostellar disks is reviewed. Accretion disk theory and its application to models of the solar nebula and protostellar disks are discussed. A unified view of the process of star formation is presented, starting from the evolution of molecular clouds, and leading naturally to the formation of protostellar disks. The models used to describe this process are idealized, but are believed to provide good prototypes that well represent the essential hydromagnetic phenomena involved in star and disk formation. Several possible evolutionary paths and final configurations are qualitatively discussed, showing how the outcomes depend on the relative efficiencies of various angular momentum transport processes.

Cassen, P.↗

NASA NTRS1990

Cometary compact H II regions are stellar-wind bow shocks

Comet-shaped H II regions, like G34.3 + 0.2, are easily explained as bow shocks created by wind-blowing massive stars moving supersonically through molecular clouds. The required velocities of the stars through dense clumps are less than about 10 km/s, comparable to the velocity dispersion of stars in OB associations. An analytic model of bow shocks matches the gross characteristics seen in the radio continuum and the velocity structure inferred from hydrogen recombination and molecular line observations. The champagne flow model cannot account for these structures. VLBI observations of masers associated with the shells of cometary compact H II regions should reveal tailward proper motions predominantly parallel to the shell, rather than perpendicular. It is predicted that over a decade baseline, high signal-to-noise VLA observations of this class of objects will show headward pattern motion in the direction of the symmetry axis, but not expansion. Finally, shock-generated and coronal infrared lines are also predicted.

Van Buren, Dave↗

NASA NTRS1994

Solar system formation and the distribution of volatile species

To understand how the solar system formed we must understand the compositional distribution of the current system. Volatile species are particularly important in that their stability as condensed phases is limited in temperature-pressure space, and hence variations in their distribution at present potentially contain an imprint of processes by which temperature and pressure varied in the solar nebula. In this talk we restrict ourselves to species more volatile than water ice, and address issues related to processes in the outer solar system and the formation of bodies there; others in this conference will cover volatile species relevant to inner solar system processes. Study of the outer solar system is relevant both to understanding the interface between the solar nebula and the progenitor giant molecular cloud (since the chemical links to present-day observables in molecular clouds are species like methane, carbon monoxide, etc.), as well as the origin of terrestrial planet atmospheres and oceans (the latter to be covered by Owen). The wealth of compositional information on outer solar system bodies which has become available from spacecraft and ground-based observations challenges traditional simplistic views of the composition and hence dynamics of the solar nebula. The basic assumption of thermochemical equilibrium, promulgated in the 1950's, in which methane and ammonia dominate nitrogen- and carbon-bearing species, is demonstrably incorrect on both observational and theoretical grounds. However, the kinetic inhibition model which replaced it, in which carbon monoxide and molecular nitrogen dominate a nebula which is fully mixed and hence cycles outer solar system gases through a hot, chemically active zone near the disk center, is not supported either by observations. Instead, a picture of the outer solar system emerges in which the gas and grains are a mixture of relatively unaltered, or modestly altered, molecular cloud material, along with a fraction which has been chemically altered in the solar nebula itself (and perhaps giant planet nebulae).

Lunine, Jonathan I.↗

NASA NTRSDate not supplied

Numerical Study of Water Ice and Molecular Contamination Build Up during JWST Deployment

This paper summarizes a recent numerical analysis of water vapor and volatile condensible material deposition on the James Webb Space Telescope from the initial orbit insertion up to 180 days post launch. The analysis utilized 17 distinct geometry files capturing observatory configuration changes during the deployment. Surface temperature was set from a time-dependent thermal analysis solution. A vapor pressure model was used to calculate the net water ice adsorption. Molecular contamination included a contribution from UV photopolymerization. The analysis predicted levels of ice and molecular accumulation were found to be within the allowable limits specified by the observatory contamination control plan.

James Webb Space Telescope↗

NASA NTRSDate not supplied

Numerical Study of Water Ice and Molecular Contamination Build Up during JWST Deployment

James Webb Space Telescope↗

NASA NTRS1990

N2H(+) in warm and cold clouds

A topic of importance in both cometary and instellar astronomy is the N2/NH3 abundance ratio in star forming regions. A key test for solar system formation models is the N2/NH3 abundance ratio in comets, which are thought to be made up of material from the protostar nebula, and in molecular clouds, from which stars are thought to be approx. 0.1. The N2/NH3 abundance ratio has never been measured in the interstellar medium, but is estimated from theoretical models to be in the range of 100 to 200. If the theoretical models are truly representative of dense molecular clouds then the difference in the abundance ratios of N2/NH3 between comets and the ISM would imply that significant chemical processing must have occurred in the protostar nebula that somehow altered the amount of N2 relative to NH3. A systematic survey was made of star forming regions to establish N2 abundances and N2/NH3 ratios for comparison with cometary data.

Womack, Maria↗

NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 1: Application to the Sun

The Yale stellar evolution code has been modified to include the combined effects of diffusion and rotational mixing on H-1, H-4, and the trace elements He, Li-6, Li-7, and Be-9. The interaction between rotational mixing and diffusion is studied by calculating a number of calibrated solar models. The rotational mixing inhibits the diffusion in the outer parts of the models, leading to a decrease in the envelope diffusion by 25%-50%. Conversely, diffusion leads to gradients in mean molecular weight which can inhibit the rotational mixing. The degree to which gradients in mean molecular weight inhibit the rotational mixing is somewhat uncertain. A comparison with the observed solar oblateness suggests that gradients in the mean molecular weight play a smaller role in inhibiting the rotational mixing than previously believed. This is reinforced by the fact that the model with the standard value for the inhibiting effect of mean molecular weight on the rotational mixing depletes no Li on the main sequence. This is clear in contrast to the observations. A reduction in the inhibiting effect of mean molecular weight gradients by a factor of 10 loads to noticeable main-sequence Li depletion.

Chaboyer, Brian↗

NASA NTRS1985

The effects of molecular weight on the single lap shear creep and constant strain rate behavior of thermoplastic polyimidesulfone adhesive

The bonded shear creep and constant strain rate behaviors of zero, one, and three percent endcapped thermoplastic polyimidesulfone adhesive were examined at room and elevated temperatures. Endcapping was accomplished by the addition of phthalic anhydrides. The primary objective was to determine the effects of molecular weight on the mechanical properties of the adhesive. Viscoelastic and nonlinear elastic constitutive equations were utilized to model the adhesive. Ludwik's and Crochet's relations were used to describe the experimental failure data. The effects of molecular weight changes on the above mentioned mechanical behavior were assessed. The viscoelastic Chase-Goldsmith and elastic nonlinear relations gave a good fit to the experimental stress strain behavior. Crochet's relations based on Maxwell and Chase-Goldsmith models were fit to delayed failure data. Ludwik's equations revealed negligible rate dependence. Ultimate stress levels and the safe levels for creep stresses were found to decrease as molecular weight was reduced.

Dembosky, Stanley K.↗

NASA NTRS1986

A model of Comet P/Giacobini-Zinner

A computer model of Comet P/Giacobini-Zinner is presented which contains photoprocesses, gas-phase chemical kinetics, energy balance, multifluid hydrodynamics with a transition to free molecular flow, and solar wind interaction. Recently the physics for electrons in the model has been improved by including electron impact ionization and dissociation and separately accounting for electron energetics. Electron heating and cooling mechanisms include photoprocesses, recombination processes, inelastic and elastic collisions with heavy molecules, and expansion cooling. The model incorporates an internally consistent interaction of the solar wind with the coma gas using the axisymmetric ideal fluid dynamic equations. The nuclear size and composition have been chosen to make the calculations relevant to the September 11, 1985 International Cometary Explorer (ICE) encounter with Comet P/Giacobini-Zinner. Model profiles of the temperature, velocity, and number density of the electrons are in good agreement with measurements along ICE's trajectory. The results indicate the probe passed through a region of the coma at the onset of the plasma tail.

Boice, D. C.↗

NASA NTRS1992

Development of a new model for vibration-dissociation coupling in nitrogen

A new model for vibration-dissociation coupling is derived using knowledge obtained from a simulation of the vibrational relaxation of heated nitrogen by collisional processes. This bilevel model is based on the assumption that nitrogen can be represented by two molecular species. The vibrational energy relaxation is represented by a modified form of the Landau-Teller equation. The effects of the bilevel model on a typical hypervelocity flowfield computation are examined and compared to the Park TTv model. Specifically, it is found that the bilevel model exhibits a decreased dissociation rate. This is believed to be due to the inhibition of dissociation by nonequilibrium vibrational relaxation.

Landrum, D. B.↗

NASA NTRS2014

Simulation for Prediction of Entry Article Demise (SPEAD): an Analysis Tool for Spacecraft Safety Analysis and Ascent/Reentry Risk Assessment

For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of For the purpose of performing safety analysis and risk assessment for a probable offnominal suborbital/orbital atmospheric reentry resulting in vehicle breakup, a synthesis of trajectory propagation coupled with thermal analysis and the evaluation of node failure is required to predict the sequence of events, the timeline, and the progressive demise of spacecraft components. To provide this capability, the Simulation for Prediction of Entry Article Demise (SPEAD) analysis tool was developed. This report discusses the capabilities, modeling, and validation of the SPEAD analysis tool. SPEAD is applicable for Earth or Mars, with the option for 3 or 6 degrees-of-freedom (DOF) trajectory propagation. The atmosphere and aerodynamics data are supplied in tables, for linear interpolation of up to 4 independent variables. The gravitation model can include up to 20 zonal harmonic coefficients. The modeling of a single motor is available and can be adapted to multiple motors. For thermal analysis, the aerodynamic radiative and free-molecular/continuum convective heating, black-body radiative cooling, conductive heat transfer between adjacent nodes, and node ablation are modeled. In a 6- DOF simulation, the local convective heating on a node is a function of Mach, angle-ofattack, and sideslip angle, and is dependent on 1) the location of the node in the spacecraft and its orientation to the flow modeled by an exposure factor, and 2) the geometries of the spacecraft and the node modeled by a heating factor and convective area. Node failure is evaluated using criteria based on melting temperature, reference heat load, g-load, or a combination of the above. The failure of a liquid propellant tank is evaluated based on burnout flux from nucleate boiling or excess internal pressure. Following a component failure, updates are made as needed to the spacecraft mass and aerodynamic properties, nodal exposure and heating factors, and nodal convective and conductive areas. This allows the trajectory to be propagated seamlessly in a single run, inclusive of the trajectories of components that have separated from the spacecraft. The node ablation simulates the decreasing mass and convective/reference areas, and variable heating factor. A built-in database provides the thermo-mechanical properties of

Ling, Lisa↗

NASA NTRS1991

Study of cluster formation and its effects on Rayleigh and Raman scattering measurements in a Mach 6 wind tunnel

Using a frequency-doubled Nd-YAG pulsed laser and a single-intensified CCD camera, Rayleigh scattering measurements have been performed to study the cluster formation in a Mach 6 wind tunnel at NASA Langley Research Center. These studies were conducted both in the free stream and in a model flow field for various flow conditions to gain an understanding of the dependence of the Rayleigh scattering (by clusters) on the local pressures and temperatures in the facility. Using the same laser system, simultaneous measurements of the local temperature have also been performed using the rotational Raman scattering of molecular nitrogen and determined the densities of molecular oxygen and nitrogen by using the vibrational Raman scattering from these species. Quantitative results are presented in detail with emphasis on the applicability of the Rayleigh scattering for obtaining quantitative measurements of molecular densities both in the free stream and in the model flow field.

Shirinzadeh, B.↗