HR Del REMNANT ANATOMY USING TWO-DIMENSIONAL SPECTRAL DATA AND THREE-DIMENSIONAL PHOTOIONIZATION SHELL MODELS

The HR Del nova remnant was observed with the IFU-GMOS at Gemini North. The spatially resolved spectral data cube was used in the kinematic, morphological, and abundance analysis of the ejecta. The line maps show a very clumpy shell with two main symmetric structures. The first one is the outer part of the shell seen in H alpha, which forms two rings projected in the sky plane. These ring structures correspond to a closed hourglass shape, first proposed by Harman & O'Brien. The equatorial emission enhancement is caused by the superimposed hourglass structures in the line of sight. The second structure seen only in the [O III] and [N II] maps is located along the polar directions inside the hourglass structure. Abundance gradients between the polar caps and equatorial region were not found. However, the outer part of the shell seems to be less abundant in oxygen and nitrogen than the inner regions. Detailed 2.5-dimensional photoionization modeling of the three-dimensional shell was performed using the mass distribution inferred from the observations and the presence of mass clumps. The resulting model grids are used to constrain the physical properties of the shell as well as the central ionizing source. A sequence of three-dimensional clumpy models including a disk-shaped ionization source is able to reproduce the ionization gradients between polar and equatorial regions of the shell. Differences between shell axial ratios in different lines can also be explained by aspherical illumination. A total shell mass of 9 x 10(-4) M(circle dot) is derived from these models. We estimate that 50%-70% of the shell mass is contained in neutral clumps with density contrast up to a factor of 30.

THREE-DIMENSIONAL PHOTOIONIZATION STRUCTURE AND DISTANCES OF PLANETARY NEBULAE. IV. NGC 40

Continuing our series of papers on the three-dimensional (3D) structure and accurate distances of planetary nebulae (PNe), we present here the results obtained for PN NGC 40. Using data from different sources and wavelengths, we construct 3D photoionization models and derive the physical quantities of the ionizing source and nebular gas. The procedure, discussed in detail in the previous papers, consists of the use of 3D photoionization codes constrained by observational data to derive the 3D nebular structure, physical and chemical characteristics, and ionizing star parameters of the objects by simultaneously fitting the integrated line intensities, the density map, the temperature map, and the observed morphologies in different emission lines. For this particular case we combined hydrodynamical simulations with the photoionization scheme in order to obtain self-consistent distributions of density and velocity of the nebular material. Combining the velocity field with the emission-line cubes we also obtained the synthetic position-velocity plots that are compared to the observations. Finally, using theoretical evolutionary tracks of intermediate-and low-mass stars, we derive the mass and age of the central star of NGC 40 as (0.567 +/- 0.06) M(circle dot) and (5810 +/- 600) yr, respectively. The distance obtained from the fitting procedure was (1150 +/- 120) pc.

Detection and Characterization of Cholesterol-Oxidized Products Using HPLC Coupled to Dopant Assisted Atmospheric Pressure Photoionization Tandem Mass Spectrometry

Oxidation of cholesterol (Ch) by a variety of reactive oxygen species gives rise mainly to hydroperoxides and aldehydes. Despite the growing interest in Ch-oxidized products, the detection and characterization of these products is still a matter of concern. In this work, the main Ch-oxidized products, namely, 3 beta-hydroxycholest-5-ene-7 alpha-hydroperoxide (7 alpha-OOH), 3 beta-5 alpha-cholest-6-ene-5-hydroperoxide (5 alpha-OOH), 3 beta-hydroxycholest-4-ene-6 alpha-hydroperoxide (6 alpha-OOH), 3 beta-hydroxycholest-4-ene-6 beta-hydroperoxide (6 beta-OOH), and 3 beta-hydroxy-5 beta-hydroxy-B-norcholestane-6 beta-carboxaldehyde (ChAld), were detected in the same analysis using high-performance liquid chromatography (HPLC) coupled to dopant assisted atmospheric pressure photoionization tandem mass spectrometry. The use of selected reaction monitoring mode (SRM) allowed a sensitive detection of each oxidized product, while the enhanced product ion mode (EPI) helped to improve the confidence of the analyses. Isotopic labeling experiments enabled one to elucidate mechanistic features during fragmentation processes. The characteristic fragmentation pattern of Ch-oxidized products is the consecutive loss of 1120 molecules, yielding cationic fragments at m/z 401, 383, and 365. Homolytic scissions of the peroxide bond are also seen. With (18)O-labeling approach, it was possible to establish a fragmentation order for each isomer. The SRM transitions ratio along with EPI and (18)O-labeled experiments give detailed information about differences for water elimination, allowing a proper discrimination between the isomers:Phis is of special interest considering the emerging role of Ch-oxidized products in the development of diseases.

Atmospheric pressure photoionization mass spectrometry as a tool for the investigation of the hydrolysis reaction mechanisms of phosphite antioxidants

The hydrolysis reaction mechanism of phosphite antioxidants is investigated by liquid chromatography-mass spectrometry (LC/MS). The phosphites were chosen because they differed in chemical structure and phosphorus content. Dopant assisted-atmospheric pressure photoionization (DA-APPI) is chosen as the ion source for (lie ionization of the compounds. [it our previous work, DA-APPI was shown to offer an attractive alternative to atmospheric pressure chemical ionization (APCI) since it provided background-ion free mass spectra and higher sensitivity [M. Papanastasiou, et al., Polymer Degradation and Stability 91 (11) (2006) 2675-2682]. In positive ion mode, the molecules are generally detected in their protonated form. In negative ion mode, the phosphites are unstable and only fragment ions are observed: these however, are characteristic of each phosphite and may be used for the identification of the analytes in complex mixtures. The analytes under investigation are exposed to accelerated humid ageing conditions and their hydrolytic pathway and stability is investigated. Different substituents around the phosphorus atom are shown to have a significant effect on the stability of the phosphites, with phenol substituents producing very hydrolytically stable structures. Alkanox P24 and PEP-36 follow a similar hydrolytic pathway via the scission of the first and then the second P-O-phenol bonds, eventually leading to the formation of phenol, Phosphorous acid and pentaerythritol as end products. HP-10 exhibits a rather different Structure and the products detected suggest scission of either the P-O-hydrocarbon or one of the P-O-phenol bonds. A phenomenon similar to that of autocatalysis is observed for all phosphites and is attributed to the formation of dialkyl phosphites as intermediate products. (C) 2008 Elsevier B.V. All rights reserved.

MULTILINE DOPPLER IMAGING OF MR SER IN HIGH STATE

Doppler images in Balmer, He I, He II and C II lines, and simultaneous I-band photometry of the polar MR Ser are presented and analyzed. The Balmer and Helium Doppler tomograms, of this bright polar at high mass transfer state show the emission from the accretion flow and the heated surface of the companion star. As a result of a comparison between the Doppler tomograms, the ionization structure of the flow could be constrained. The highest ionization region was found in the vicinity of the magnetospheric radius. Photoionization modeling of the accretion column indicates that the Balmer and Helium emission line production in this system can be explained only by the central soft X-ray illumination. The orbital ephemeris of MR Ser has been revised.

H(2) infrared line emission from the ionized region of planetary nebulae

Context. The analysis and interpretation of the H(2) line emission from planetary nebulae have been done in the literature by assuming that the molecule survives only in regions where the hydrogen is neutral, as in photodissociation, neutral clumps, or shocked regions. However, there is strong observational and theoretical evidence that at least part of the H(2) emission is produced inside the ionized region of these objects. Aims. The aim of the present work is to calculate and analyze the infrared line emission of H(2) produced inside the ionized region of planetary nebulae using a one-dimensional photoionization code. Methods. The photoionization code Aangaba was improved in order to calculate the statistical population of the H(2) energy levels, as well as the intensity of the H(2) infrared emission lines in the physical conditions typical of planetary nebulae. A grid of models was obtained and the results then analyzed and compared with the observational data. Results. We show that the contribution of the ionized region to the H(2) line emission can be important, particularly in the case of nebulae with high-temperature central stars. This result explains why H(2) emission is more frequently observed in bipolar planetary nebulae (Gatley's rule), since this kind of object typically has hotter stars. Collisional excitation plays an important role in populating the rovibrational levels of the electronic ground state of H(2) molecules. Radiative mechanisms are also important, particularly for the upper vibrational levels. Formation pumping can have minor effects on the line intensities produced by de-excitation from very high rotational levels, especially in dense and dusty environments. We included the effect of the H(2) molecule on the thermal equilibrium of the gas, concluding that, in the ionized region, H(2) only contributes to the thermal equilibrium in the case of a very high temperature of the central star or a high dust-to-gas ratio, mainly through collisional de-excitation.

THE SPECTRAL EVOLUTION AND EJECTA OF RECURRENT NOVA U Sco IN THE 2010 OUTBURST

Synoptic spectroscopic observations of the U Sco 2010 outburst from maximum light to quiescence as well as a contemporaneous X-ray observation are presented and analyzed. The X-ray spectrum 52 days after outburst indicates a hot source ( kT(bb) similar to 70 eV). Narrow-line components from the irradiated companion atmosphere were observed in hydrogen and helium optical recombination lines. The formation of a nebular spectrum is seen for the first time in this class of recurrent novae, allowing a detailed study of the ejecta using photoionization models. Unusual [O III] auroral-to-nebular line ratios were found and possible scenarios of their origin are discussed. The modeling of the emission line spectrum suggests highly heterogeneous ejecta with masses around or above 3 x 10(-6) M(sun).

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

A combined and sequential use of Monte Carlo simulations and quantum mechanical calculations is made to analyze the spectral shift of the lowest pi-pi* transition of phenol in water. The solute polarization is included using electrostatic embedded calculations at the MP2/aug-cc-pVDZ level giving a dipole moment of 2.25 D, corresponding to an increase of 76% compared to the calculated gas-phase value. Using statistically uncorrelated configurations sampled from the MC simulation,first-principle size-extensive calculations are performed to obtain the solvatochromic shift. Analysis is then made of the origin of the blue shift. Results both at the optimized geometry and in room-temperature liquid water show that hydrogen bonds of water with phenol promote a red shift when phenol is the proton-donor and a blue shift when phenol is the proton-acceptor. In the case of the optimized clusters the calculated shifts are in very good agreement with results obtained from mass-selected free jet expansion experiments. In the liquid case the contribution of the solute-solvent hydrogen bonds partially cancels and the total shift obtained is dominated by the contribution of the outer solvent water molecules. Our best result, including both inner and outer water molecules, is 570 +/- 35 cm(-1), in very good agreement with the small experimental shift of 460 cm(-1) for the absorption maximum.

Gas-phase dissociation of 1,4-naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry

Gas-phase dissociation pathways of deprotonated 1,4-naphthoquinone (NQ) derivatives have been investigated by electrospray ionization tandem mass spectrometry (ESI-MS/MS). The major decomposition routes have been elucidated on the basis of quantum chemical calculations at the B3LYP/6-31+G(d,p) level. Deprotonation sites have been indicated by analysis of natural charges and gas-phase acidity. NQ anions underwent an interesting reaction under collision-induced dissociation conditions, which resulted in the radical elimination of the lateral chain, in contrast with the even-electron rule. Possible pathways have been suggested, and their mechanisms have been elucidated on the basis of Gibbs energy and enthalpy values for the anions previously described at each pathway. Copyright (C) 2009 John Wiley & Sons, Ltd.

Can retired galaxies mimic active galaxies? Clues from the Sloan Digital Sky Survey

The classification of galaxies as star forming or active is generally done in the ([O III]/H beta, [N II]/H alpha) plane. The Sloan Digital Sky Survey (SDSS) has revealed that, in this plane, the distribution of galaxies looks like the two wings of a seagull. Galaxies in the right wing are referred to as Seyfert/LINERs, leading to the idea that non-stellar activity in galaxies is a very common phenomenon. Here, we argue that a large fraction of the systems in the right wing could actually be galaxies which stopped forming stars. The ionization in these `retired` galaxies would be produced by hot post-asymptotic giant branch stars and white dwarfs. Our argumentation is based on a stellar population analysis of the galaxies via our STARLIGHT code and on photoionization models using the Lyman continuum radiation predicted for this population. The proportion of LINER galaxies that can be explained in such a way is, however, uncertain. We further show how observational selection effects account for the shape of the right wing. Our study suggests that nuclear activity may not be as common as thought. If retired galaxies do explain a large part of the seagull`s right wing, some of the work concerning nuclear activity in galaxies, as inferred from SDSS data, will have to be revised.

The RAINY3D Code: The Treatment of Condensation in Nova Remnants during Nebular Phase

Classical nova remnants are important scenarios for improving the photoionization modeling. This work describes the pseudo-three-dimensional code RAINY3D, which drives the photoionization code Cloudy as a subroutine. Photoionization simulations of old nova remnants are also presented and discussed. In these simulations we analyze the effect of condensation in the remnant spectra. The condensed mass fraction affects the Balmer lines by a factor of greater than 4 when compared with homogeneous models, and this directly impacts the shell mass determination. The He II 4686/H beta ratio decreases by a factor of 10 in clumpy shells. These lines are also affected by the clump size and density distributions. The behavior of the strongest nebular line observed in nova remnants is also analyzed for heterogeneous shells. The gas diagnoses in novae ejecta are thought to be more accurate during the nebular phase, but we have determined that at this phase the matter distribution can strongly affect the derived shell physical properties and chemical abundances.

Modelling the warm H(2) infrared emission of the Helix nebula cometary knots

Molecular hydrogen emission is commonly observed in planetary nebulae. Images taken in infrared H(2) emission lines show that at least part of the molecular emission is produced inside the ionized region. In the best studied case, the Helix nebula, the H(2) emission is produced inside cometary knots (CKs), comet-shaped structures believed to be clumps of dense neutral gas embedded within the ionized gas. Most of the H(2) emission of the CKs seems to be produced in a thin layer between the ionized diffuse gas and the neutral material of the knot, in a mini-photodissociation region (mini-PDR). However, PDR models published so far cannot fully explain all the characteristics of the H(2) emission of the CKs. In this work, we use the photoionization code AANGABA to study the H(2) emission of the CKs, particularly that produced in the interface H(+)/H(0) of the knot, where a significant fraction of the H(2) 1-0 S(1) emission seems to be produced. Our results show that the production of molecular hydrogen in such a region may explain several characteristics of the observed emission, particularly the high excitation temperature of the H(2) infrared lines. We find that the temperature derived from H(2) observations, even of a single knot, will depend very strongly on the observed transitions, with much higher temperatures derived from excited levels. We also proposed that the separation between the H alpha and [N II] peak emission observed in the images of CKs may be an effect of the distance of the knot from the star, since for knots farther from the central star the [N II] line is produced closer to the border of the CK than H alpha.

Nuclear and extended spectra of NGC 1068-I. Hints from near-infrared spectroscopy

We report the first simultaneous zJHK spectroscopy on the archetypical Seyfert 2 galaxy NGC 1068 covering the wavelength region 0.9-2.4 mu m. The slit, aligned in the north-south direction and centred in the optical nucleus, maps a region 300 pc in radius at subarcsec resolution, with a spectral resolving power of 360 km s-1. This configuration allows us to study the physical properties of the nuclear gas including that of the north side of the ionization cone, map the strong excess of continuum emission in the K band and attributed to dust and study the variations, both in flux and profile, in the emission lines. Our results show the following. (1) Mid- to low-ionization emission lines are split into two components, whose relative strengths vary with the position along the slit and seem to be correlated with the jet. (2) The coronal lines are single-peaked and are detected only in the central few hundred of pc from the nucleus. (3) The absorption lines indicate the presence of intermediate age stellar population, which might be a significant contributor to the continuum in the near-IR spectra. (4) Through some simple photoionization models we find photoionization as the main mechanism powering the emitting gas. (5) Calculations using stellar features point to a mass concentration inside the 100-200 pc of about 1010 M(circle dot).