Shocks in dense clouds. IV. Effects of grain-grain processing on molecular line emission

Grain-grain processing has been shown to be an indispensable ingredient of shock modelling in high density environments. For densities higher than \sim10^5 cm-3, shattering becomes a self-enhanced process that imposes severe chemical and dynamical consequences on the shock characteristics. Shattering is accompanied by the vaporization of grains, which can directly release SiO to the gas phase. Given that SiO rotational line radiation is used as a major tracer of shocks in dense clouds, it is crucial to understand the influence of vaporization on SiO line emission. We have developed a recipe for implementing the effects of shattering and vaporization into a 2-fluid shock model, resulting in a reduction of computation time by a factor \sim100 compared to a multi-fluid modelling approach. This implementation was combined with an LVG-based modelling of molecular line radiation transport. Using this model we calculated grids of shock models to explore the consequences of different dust-processing scenarios. Grain-grain processing is shown to have a strong influence on C-type shocks for a broad range of magnetic fields: they become hotter and thinner. The reduction in column density of shocked gas lowers the intensity of molecular lines, at the same time as higher peak temperatures increase the intensity of highly excited transitions compared to shocks without grain-grain processing. For OH the net effect is an increase in line intensities, while for CO and H2O it is the contrary. The intensity of H2 emission is decreased in low transitions and increased for highly excited lines. For all molecules, the highly excited lines become sensitive to the value of the magnetic field. Although vaporization increases the intensity of SiO rotational lines, this effect is weakened by the reduced shock width. The release of SiO early in the hot shock changes the excitation characteristics of SiO radiation.Comment: Published in Astronomy and Astrophysics (2013). 26 pages, 16 figures, 14 table

Processing and Transmission of Information

Contains reports on four research projects.National Aeronautics and Space Administration (Grant NGL 22-009-013)Joint Services Electronics Program (Contract DAAB07-71-C-0300

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons

The van der Waals dispersion coefficients of a set of polycyclic aromatic hydrocarbons, ranging in size from the single-cycle benzene to circumovalene (C66H20), are calculated with a real-time propagation approach to time-dependent density functional theory (TDDFT). In the non-retarded regime, the Casimir-Polder integral is employed to obtain C6, once the dynamic polarizabilities have been computed at imaginary frequencies with TDDFT. On the other hand, the numerical coefficient that characterizes the fully retarded regime is obtained from the static polarizabilities. This ab initio strategy has favorable scaling with the size of the system - as demonstrated by the size of the reported molecules - and can be easily extended to obtain higher order van der Waals coefficients.Comment: submitted to J. Chem. Phy

Massive expanding torus and fast outflow in planetary nebula NGC 6302

We present interferometric observations of $^{12}$CO and $^{13}$CO $J$=2$-$1 emission from the butterfly-shaped, young planetary nebula NGC 6302. The high angular resolution and high sensitivity achieved in our observations allow us to resolve the nebula into two distinct kinematic components: (1) a massive expanding torus seen almost edge-on and oriented in the North-South direction, roughly perpendicular to the optical nebula axis. The torus exhibits very complex and fragmentated structure; (2) high velocity molecular knots moving at high velocity, higher than 20 \kms, and located in the optical bipolar lobes. These knots show a linear position-velocity gradient (Hubble-like flow), which is characteristic of fast molecular outflow in young planetary nebulae. From the low but variable $^{12}$CO/$^{13}$CO $J$=2$-$1 line intensity ratio we conclude that the $^{12}$CO $J$=2$-$1 emission is optically thick over much of the nebula. Using the optically thinner line $^{13}$CO $J$=2$-$1 we estimate a total molecular gas mass of $\sim$ 0.1 M$_\odot$, comparable to the ionized gas mass; the total gas mass of the NGC 6302 nebula, including the massive ionized gas from photon dominated region, is found to be $\sim$ 0.5 M$_\odot$. From radiative transfer modelling we infer that the torus is seen at inclination angle of 75$^\circ$ with respect to the plane of the sky and expanding at velocity of 15 \kms. Comparison with recent observations of molecular gas in NGC 6302 is also discussed.Comment: 24 pages, 7 figures, accepted for publication in Astrophysical Journa

Advanced Software for Analysis of High-Speed Rolling-Element Bearings

COBRA-AHS is a package of advanced software for analysis of rigid or flexible shaft systems supported by rolling-element bearings operating at high speeds under complex mechanical and thermal loads. These loads can include centrifugal and thermal loads generated by motions of bearing components. COBRA-AHS offers several improvements over prior commercial bearing-analysis programs: It includes innovative probabilistic fatigue-life-estimating software that provides for computation of three-dimensional stress fields and incorporates stress-based (in contradistinction to prior load-based) mathematical models of fatigue life. It interacts automatically with the ANSYS finite-element code to generate finite-element models for estimating distributions of temperature and temperature-induced changes in dimensions in iterative thermal/dimensional analyses: thus, for example, it can be used to predict changes in clearances and thermal lockup. COBRA-AHS provides an improved graphical user interface that facilitates the iterative cycle of analysis and design by providing analysis results quickly in graphical form, enabling the user to control interactive runs without leaving the program environment, and facilitating transfer of plots and printed results for inclusion in design reports. Additional features include roller-edge stress prediction and influence of shaft and housing distortion on bearing performance

Formation of Hydrogen, Oxygen, and Hydrogen Peroxide in Electron Irradiated Crystalline Water Ice

Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be water-rich. Processing of water ice by energetic particles and ultraviolet photons plays an important role in astrochemistry. To explore the detailed nature of this processing, we have conducted a systematic laboratory study of the irradiation of crystalline water ice in an ultrahigh vacuum setup by energetic electrons holding a linear energy transfer of 4.3 +/- 0.1 keV mm-1. The irradiated samples were monitored during the experiment both on line and in situ via mass spectrometry (gas phase) and Fourier transform infrared spectroscopy (solid state). We observed the production of hydrogen and oxygen, both molecular and atomic, and of hydrogen peroxide. The likely reaction mechanisms responsible for these species are discussed. Additional formation routes were derived from the sublimation profiles of molecular hydrogen (90-140 K), molecular oxygen (147 -151 K) and hydrogen peroxide (170 K). We also present evidence on the involvement of hydroxyl radicals and possibly oxygen atoms as building blocks to yield hydrogen peroxide at low temperatures (12 K) and via a diffusion-controlled mechanism in the warming up phase of the irradiated sample.Comment: ApJ, March 2006, v639 issue, 43 pages, 7 figure

T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges

Atomistic Molecular Dynamics provides powerful and flexible tools for the prediction and analysis of molecular and macromolecular systems. Specifically, it provides a means by which we can measure theoretically that which cannot be measured experimentally: the dynamic time-evolution of complex systems comprising atoms and molecules. It is particularly suitable for the simulation and analysis of the otherwise inaccessible details of MHC-peptide interaction and, on a larger scale, the simulation of the immune synapse. Progress has been relatively tentative yet the emergence of truly high-performance computing and the development of coarse-grained simulation now offers us the hope of accurately predicting thermodynamic parameters and of simulating not merely a handful of proteins but larger, longer simulations comprising thousands of protein molecules and the cellular scale structures they form. We exemplify this within the context of immunoinformatics

State-resolved rotational cross sections and thermal rate coefficients for ortho-/para-H2+HD at low temperatures and HD+HD elastic scattering

Results for quantum mechanical calculations of the integral cross sections and corresponding thermal rate coefficients for para-/ortho-H2+HD collisions are presented. Because of significant astrophysical interest in regard to the cooling of primodial gas the low temperature limit of para-/ortho-H2+HD is investigated. Sharp resonances in the rotational state-resolved cross sections have been calculated at low energies. These resonances are important and significantly contribute to the corresponding rotational state-resolved thermal rate coefficients, particularly at low temperatures, that is less than $T \sim 100$K. Additionally in this work, the cross sections for the elastic HD+HD collision have also been calculated. We obtained quite satisfactory agreement with the results of other theoretical works and experiments.Comment: 16 pages, 5 figures, additional results include