One- and multi-component models of the upper photosphere based on molecular spectra. II - CN/1, 1/ of the CN violet system
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Mount, G. H.↗
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One- and multi-component models of the upper photosphere based on molecular spectra. III
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Mount, G. H.↗
One- and multi-component models of the upper photosphere based on molecular spectra. IV - Non-LTE treatment of the CN violet system
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Mount, G. H.↗
A Method for Combining Experimentation and Molecular Dynamics Simulation to Improve Cohesive Zone Models for Metallic Microstructures
Fracture processes within a material begin at the nanometer length scale at which the formation, propagation, and interaction of fundamental damage mechanisms occur. Physics-based modeling of these atomic processes quickly becomes computationally intractable as the system size increases. Thus, a multiscale modeling method, based on the aggregation of fundamental damage processes occurring at the nanoscale within a cohesive zone model, is under development and will enable computationally feasible and physically meaningful microscale fracture simulation in polycrystalline metals. This method employs atomistic simulation to provide an optimization loop with an initial prediction of a cohesive zone model (CZM). This initial CZM is then applied at the crack front region within a finite element model. The optimization procedure iterates upon the CZM until the finite element model acceptably reproduces the near-crack-front displacement fields obtained from experimental observation. With this approach, a comparison can be made between the original CZM predicted by atomistic simulation and the converged CZM that is based on experimental observation. Comparison of the two CZMs gives insight into how atomistic simulation scales.
Hochhalter, J. D.↗
Numerical studies of collapsing interstellar clouds
Numerical simulation of the structure and evolution of interstellar clouds was initiated. Steps were taken toward an integrated treatment of the dynamical, thermal, and chemical processes entering model calculations. A detailed study was made of radiative transfer in molecular lines to allow model predictions to be tested against empirical data. The calculations have successfully reproduced and explained several observed cloud properties, including abundances of complex molecular species and the apparent depletion of CO in dense cores.
Bodenheimer, P. H.↗
Gas Phase Chemistry in Dense Interstellar Clouds Including Grain Surface Molecular Depletion and Desorption
We present time dependent models of the chemical evolution of molecular clouds which include depletion of atoms and molecules onto grain surface and desorption, as well as gas-phase interactions.
one-dimensional↗
An analysis of the interstellar material in the line of sight toward Omicron Persei
Chemical abundances and physical conditions in the interstellar gas toward Omicron Per are analyzed using Copernicus UV spectrophotometric data on 69 lines due to ions and atoms as well as 19 lines of H2 and HD. The UV extinction toward the star is determined along with the column densities of atomic and molecular hydrogen, the atomic column densities and temperature in the H I region, and the nature of the ionized regions along the line of sight. It is concluded that: (1) Omicron Per is apparently embedded in the near edge of an extended dense molecular cloud, the outer parts of which give rise to the observed absorption lines; (2) the H I region may consist of more than one cloud; (3) the far-UV extinction rise is unusually steep, indicating a high proportion of small grains; (4) the element depletions are somewhat greater than in Zeta Oph, particularly for sulfur and argon; and (5) the molecular abundances are generally consistent with gas-phase formation models rather than with molecular formation on grain surfaces, unless a substantial amount of small grains is present to increase the available surface area.
Snow, T. P., Jr.↗
Numerical studies of collapsing interstellar clouds
Numerical simulation of the structure and evolution of interstellar clouds was conducted. Steps were taken toward an integrated treatment of the dynamical, thermal, and chemical processes entering model calculations, and a detailed study was made of radiative transfer in molecular lines to allow model predictions to be tested against empirical data. It is shown that the shapes of molecular lines are sensitive to details of the cloud structure and evolutionary state and are thus useful in inferring the cloud density, temperature, chemical composition, age, and initial conditions. The calculations have successfully reproduced and explained several observed cloud properties, including abundances of complex molecular species and the apparent depletion of CO in dense cores.
Bodenheimer, Peter↗
Predicting functional divergence in protein evolution by site-specific rate shifts
Most modern tools that analyze protein evolution allow individual sites to mutate at constant rates over the history of the protein family. However, Walter Fitch observed in the 1970s that, if a protein changes its function, the mutability of individual sites might also change. This observation is captured in the "non-homogeneous gamma model", which extracts functional information from gene families by examining the different rates at which individual sites evolve. This model has recently been coupled with structural and molecular biology to identify sites that are likely to be involved in changing function within the gene family. Applying this to multiple gene families highlights the widespread divergence of functional behavior among proteins to generate paralogs and orthologs.
Review↗
Isotopologue Consistency of Semi-Empirically Computed InfraRed Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies.
The semi-empirical molecular rovibrational IR line lists, such as ExoMol, TheoReTs, and Ames, combine the experimental accuracy and theoretical power to reach better than 0.1 cm-1 accuracy for line positions and better than 80-90% agreement for line intensities. The quality of these existing semi-empirical IR lists allows further improvements of intensity and line positions for those unobserved minor isotopologues. This paper presents our new BTRHE (Best Theory + Reliable High-resolution Experiment) strategy implementation. For line intensity, the isotopologue consistency and the patterns of mass dependence in the Ames-296K SO2 and CO2 IR lists are quantitatively presented along the mass-inverse coordinates. The consistency and patterns are better than those in existing experimental data. The methodology proposed here can be used to identify inconsistencies, outliers, and mistakes in intensities, and help improve Effective Dipole Model (EDM) and molecular IR databases. We call for an experimental study on the 50006 and 60007 bands of CO2 628. For line position predictions, a simple approach combining the variational IR line lists with Effective Hamiltonian (EH) model may refine the effective rotational constants A0/B0/C0 and quartic centrifugal distortion constants of minor isotopologues. The prediction accuracy may be improved by two orders of magnitude, i.e. reaching 0-5 MHz prediction accuracy in the range of J<20-30, Ka<10-20, and 0.01-0.02 MHz accuracy for A0/B0/C0. Several important factors have been systematically investigated and discussed, e.g. convergence, uncertainties, higher order terms, fixing EH parameters, mass coordinates, etc. Amicrowave (MW) line set consisting of 644,636 strong transitions for all 30 isotopologues and corresponding refined EH(Ames) parameters are reported in the supplementary material. This approach may be easily extended to rovibrational bands, hot bands, and other molecular systems.
Xinchuan Huang↗
First astronomical detection of the cumulene carbon chain molecule H2C6 in TMC-1
The cumulene carbenes are important components of hydrocarbon chemistry in low-mass star-forming cores. Here we report the first astronomical detection of the long-chain cumulene carbene H2C6 in the interstellar cloud TMC-1, from observations of two of its rotational transitions: J(K,K') = 7(1,7) --> 6(1,6) at 18.8 GHz and 8(1,8) --> 7(1,7) at 21.5 GHz, using NASA's Deep Space Network 70 m antenna at Goldstone, California. In addition we also observed the shorter cumulene carbene H2C4 at the same position. The fractional abundance of H2C6 relative to H2 is about 4.7 x 10(-11) and that of H2C4 is about 4.1 x 10(-9). The abundance of H2C6 is in fairly good agreement with gas-phase chemical models for young molecular cloud cores, but the abundance of H2C4 is significantly larger than predicted.
NASA Discipline Exobiology↗
Sensitivity of Temperature Profiles Retrieved from Mars Global Surveyor Thermal Emission Spectrometer (MGS/TES) Observations to the GSFC Synthetic Mars Model Atmosphere
Part of the task of interpreting IR spectral features observed by MGS/TES due to surface minerals requires distinguishing those IR signatures from atmospheric signatures of gas and dust. Surface-atmosphere separation for MGS/TES depends on knowledge of the retrieved temperature profile. In turn, the temperature retrieval Erom the observed data depends on molecular parameters including 15 micron CO2 line shape or line intensities which contribute to defining the Mars synthetic radiative transfer model. Using a simple isothermal, homogeneous single layer model of Pinnock and Shine, we find the ratio of (the error in degrees Kelvin of the retrieved temperature profile) to (the percentage error in the absorption coefficient) (deg K/percent) to be 0.4 at 200K. This ratio at 150K and 250K is 0.2 and 0.6, respectively. A more refined model, incorporating observed MGS/TES retrieved temperature profiles, the TES instrumental resolution and the most recent molecular modelling, will yield an improved knowledge of this error sensitivity. We present results of such a sensitivity study to determine the dependence of temperature profiles inverted from MGS/TES on these and other molecular parameters. This work was supported in part by NASA's Mars Data Analysis Program.
Maguire, William C.↗
Magnetic Field Structure in Monoceros R2
For some time now it has been suspected that magnetic fields play a major role in determining the mass spectrum of stars formed in molecular clouds. Theoretical models of protostellar evolution in a quiescent environment invoke magnetic fields as one form of cloud support and one which has a decisive effect on the minimum stellar mass formed (cf. Shu, Adams and Lizano 1987; Shu et al. 1988). The magnetic field also might act as an angular momentum dampening mechanism---a vital requirement for gravitational collapse and subsequent star formation (Gillis, Mestel and Paris 1974; Mouschovias 1978). Empirical evidence of the contribution of magnetic fields to the total energetics of molecular clouds comes from analysis of Zeeman splitting of OH absorption and thermal emission lines originating from dense (n greater than 10^4 cm^(-3)) cloud cores (Myers and Goodman 1988; Heiles et al. 1991, and references therein)...
Goldsmith, P.F.↗
Molecular clouds and galactic spiral structure
Galactic CO line emission at 115 GHz was surveyed in order to study the distribution of molecular clouds in the inner galaxy. Comparison of this survey with similar H1 data reveals a detailed correlation with the most intense 21 cm features. To each of the classical 21 cm H1 spiral arms of the inner galaxy there corresponds a CO molecular arm which is generally more clearly defined and of higher contrast. A simple model is devised for the galactic distribution of molecular clouds. The modeling results suggest that molecular clouds are essentially transient objects, existing for 15 to 40 million years after their formation in a spiral arm, and are largely confined to spiral features about 300 pc wide.
Dame, T. M.↗
Engineering models of the Venus atmosphere.
Engineering models of the Venus atmosphere are presented for use in spacecraft design and mission planning. The models are developed from (1) data measured by the U.S. Mariner 5 and USSR Venera spacecraft, (2) earth-based measurements, and (3) theory which best satisfies the observations. The models include a most probable model and models for extremes of molecular mass and solar activity. In addition to the basic engineering models, other atmospheric characteristics and parameters affecting the models are discussed including planetary radius, atmospheric composition and clouds.
Noll, R. B.↗
Evolution of models for evolution
The paper discusses models of evolution and their values, and some critiques of these models and the value of these critiques. A model is investigated which involves the formation of prebiotic protein from amino acids. Its formation by four theoretical critiques that suggest alternative environmental conditions is discussed. Experiments are reviewed so as to illustrate the experimental testing of the possible weaknesses of a model for a single molecular evolutionary phase and to suggest some necessary changes in the model.
Rohlfing, D. L.↗
Mass and energy balance of the cold Io torus
A new model of the cold Io torus is described. Ions and energy are injected into the system by independent processes so that the mass balance is isolated from the energy balance. The primary source of energy is local ionization and acceleration of hot pickup ions resulting from charge exchange between thermal ions and an extended cloud of Iogenic sulfur and oxygen atoms. The primary energy loss mechanism of the plasma is collisionally excited line emission at optical wavelengths. The primary ion source is radial diffusion inward from the hot torus on a time scale of 140-710 days. The primary ion loss mechanism is a novel two-step enhanced recombination mechanism involving charge exchange between thermal ions and an extended cloud of neutral SO2 molecules, followed by rapid dissociative recombination of the resultant molecular ion. The model provides a self-consistent solution which reconciles a number of diverse observations with known physical processes.
Moreno, M. A.↗
The physical properties of giant molecular cloud complexes in the outer Galaxy - Implications for the ratio of H2 column density to (C-12)O intensity
The physical properties of 35 giant molecular cloud complexes in the outer Galaxy were derived from the Goddard-Columbia surveys of the Galactic plane region (Dame et al., 1987). The spatial and radial velocity boundaries for the individual cloud complexes were estimated by analyzing the spatial and velocity structure of emission features in the (C-12)O surveys, and the distance to each cmplex was determined kinematically on the assumption of a flat rotation curve. The ratio of the H2 column density to the (C-12)O intensity for the outer Galaxy complexes was found to be about 6.0 x 10 to the 20th molecules/sq cm K per km/sec, which is by a factor of 2-3 greater than the value derived by other auhtors for the inner Galaxy complexes. This increase in the H2 column density/(C-12)O intensity with the distance from with the Galactic center is consistent with predictions of the optically thick cloudlet model of giant molecular cloud complexes.
Sodroski, T. J.↗