Multidimensional modelling of X-ray spectra for AGN accretion disc outflows - III. Application to a hydrodynamical simulation

We perform multidimensional radiative transfer simulations to compute spectra for a hydrodynamical simulation of a line-driven accretion disc wind from an active galactic nucleus. The synthetic spectra confirm expectations from parametrized models that a disc wind can imprint a wide variety of spectroscopic signatures including narrow absorption lines, broad emission lines and a Compton hump. The formation of these features is complex with contributions originating from many of the different structures present in the hydrodynamical simulation. In particular, spectral features are shaped both by gas in a successfully launched outflow and in complex flows where material is lifted out of the disc plane but ultimately falls back. We also confirm that the strong Fe Ka line can develop a weak, red-skewed line wing as a result of Compton scattering in the outflow. In addition, we demonstrate that X-ray radiation scattered and reprocessed in the flow has a pivotal part in both the spectrum formation and determining the ionization conditions in the wind. We find that scattered radiation is rather effective in ionizing gas which is shielded from direct irradiation from the central source. This effect likely makes the successful launching of a massive disc wind somewhat more challenging and should be considered in future wind simulations. © 2010 The Authors. Journal compilation © 2010 RAS.

Inferential Implications of Over-Parametrization: A Case Study in Incomplete Categorical Data

P>In the context of either Bayesian or classical sensitivity analyses of over-parametrized models for incomplete categorical data, it is well known that prior-dependence on posterior inferences of nonidentifiable parameters or that too parsimonious over-parametrized models may lead to erroneous conclusions. Nevertheless, some authors either pay no attention to which parameters are nonidentifiable or do not appropriately account for possible prior-dependence. We review the literature on this topic and consider simple examples to emphasize that in both inferential frameworks, the subjective components can influence results in nontrivial ways, irrespectively of the sample size. Specifically, we show that prior distributions commonly regarded as slightly informative or noninformative may actually be too informative for nonidentifiable parameters, and that the choice of over-parametrized models may drastically impact the results, suggesting that a careful examination of their effects should be considered before drawing conclusions.Resume Que ce soit dans un cadre Bayesien ou classique, il est bien connu que la surparametrisation, dans les modeles pour donnees categorielles incompletes, peut conduire a des conclusions erronees. Cependant, certains auteurs persistent a negliger les problemes lies a la presence de parametres non identifies. Nous passons en revue la litterature dans ce domaine, et considerons quelques exemples surparametres simples dans lesquels les elements subjectifs influencent de facon non negligeable les resultats, independamment de la taille des echantillons. Plus precisement, nous montrons comment des a priori consideres comme peu ou non-informatifs peuvent se reveler extremement informatifs en ce qui concerne les parametres non identifies, et que le recours a des modeles surparametres peut avoir sur les conclusions finales un impact considerable. Ceci suggere un examen tres attentif de l`impact potentiel des a priori.

Estimates of hourly diffuse radiation on tilted surfaces in southeast of brazil

The global radiation incident on a tilted surfaces consists of components direct, diffuse and reflected from the ground. On a hourly database, the direct radiation can be calculated by geometric projections (ratio of the incidence angle to the solar zenith angle). The reflected radiation has a small effect on calculations and may be calculated with an isotropic model. Both components presents dependence of measures in incidence or horizontal surface. The great difficulty is to evaluate the diffuse radiation by variations of circumsolar, brightness horizontal, isotropic and anisotropic subcomponents. This study evaluated twenty models to estimate hourly diffuse radiation incident on tilted surfaces at 12.85° (latitude - 10°), 22.85° (latitude) and 32.85° (latitude + 10°) facing to North, under different cloudiness sky conditions, in Botucatu, São Paulo State, Brazil (22°53' S, 48°26' W and 786 m above the mean sea level). In contrast, models for estimating the diffuse component show major differences, which justify the validation for local calibrations. There is a decrease of the maximum total radiation scattered with increasing atmospheric transmissivity and inclination angle. The best results are obtained by anisotropic models: Ma and Iqbal, Hay, Reindl et al. and Willmott; isotropic: Badescu and Koronakis, and the Circumsolar model. The increase of the inclination angle allows for a reduction in the performance of statistical parametric models for estimating the hourly diffuse radiation.

Three-dimensional pure deflagration models with nucleosynthesis and synthetic observables for type ia supernovae

We investigate whether pure deflagration models ofChandrasekhar-mass carbon-oxygen white dwarf stars can account for one or more subclass of the observed population of Type Ia supernova (SN Ia) explosions. We compute a set of 3D full-star hydrodynamic explosion models, in which the deflagration strength is parametrized using the multispot ignition approach. For each model, we calculate detailed nucleosynthesis yields in a post-processing step with a 384 nuclide nuclear network. We also compute synthetic observables with our 3D Monte Carlo radiative transfer code for comparison with observations. For weak and intermediate deflagration strengths (energy release E {less-than or approximate} 1.1 × 10 erg), we find that the explosion leaves behind a bound remnant enriched with 3 to 10 per cent (by mass) of deflagration ashes. However, we do not obtain the large kick velocities recently reported in the literature. We find that weak deflagrations with E ~ 0.5 × 10 erg fit well both the light curves and spectra of 2002cx-like SNe Ia, and models with even lower explosion energies could explain some of the fainter members of this subclass. By comparing our synthetic observables with the properties of SNe Ia, we can exclude the brightest, most vigorously ignited models as candidates for any observed class of SN Ia: their B-V colours deviate significantly from both normal and 2002cx-like SNe Ia and they are too bright to be candidates for other subclasses.

Sensitivity of GCM tropical middle atmosphere variability and climate to ozone and parametrized gravity wave changes

This paper describes the impact of changing the current imposed ozone climatology upon the tropical Quasi-Biennial Oscillation (QBO) in a high top climate configuration of the Met Office U.K. general circulation model. The aim is to help distinguish between QBO changes in chemistry climate models that result from temperature-ozone feedbacks and those that might be forced by differences in climatology between previously fixed and newly interactive ozone distributions. Different representations of zonal mean ozone climatology under present-day conditions are taken to represent the level of change expected between acceptable model realizations of the global ozone distribution and thus indicate whether more detailed investigation of such climatology issues might be required when assessing ozone feedbacks. Tropical stratospheric ozone concentrations are enhanced relative to the control climatology between 20–30 km, reduced from 30–40 km and enhanced above, impacting the model profile of clear-sky radiative heating, in particular warming the tropical stratosphere between 15–35 km. The outcome is consistent with a localized equilibrium response in the tropical stratosphere that generates increased upwelling between 100 and 4 hPa, sufficient to account for a 12 month increase of modeled mean QBO period. This response has implications for analysis of the tropical circulation in models with interactive ozone chemistry because it highlights the possibility that plausible changes in the ozone climatology could have a sizable impact upon the tropical upwelling and QBO period that ought to be distinguished from other dynamical responses such as ozone-temperature feedbacks.

The non-conservation of potential vorticity by a dynamical core compared with the effects of parametrized physical processes

Numerical models of the atmosphere combine a dynamical core, which approximates solutions to the adiabatic, frictionless governing equations for fluid dynamics, with tendencies arising from the parametrization of other physical processes. Since potential vorticity (PV) is conserved following fluid flow in adiabatic, frictionless circumstances, it is possible to isolate the effects of non-conservative processes by accumulating PV changes in an air-mass relative framework. This “PV tracer technique” is used to accumulate separately the effects on PV of each of the different non-conservative processes represented in a numerical model of the atmosphere. Dynamical cores are not exactly conservative because they introduce, explicitly or implicitly, some level of dissipation and adjustment of prognostic model variables which acts to modify PV. Here, the PV tracers technique is extended to diagnose the cumulative effect of the non-conservation of PV by a dynamical core and its characteristics relative to the PV modification by parametrized physical processes. Quantification using the Met Office Unified Model reveals that the magnitude of the non-conservation of PV by the dynamical core is comparable to those from physical processes. Moreover, the residual of the PV budget, when tracing the effects of the dynamical core and physical processes, is at least an order of magnitude smaller than the PV tracers associated with the most active physical processes. The implication of this work is that the non-conservation of PV by a dynamical core can be assessed in case studies with a full suite of physics parametrizations and directly compared with the PV modification by parametrized physical processes. The nonconservation of PV by the dynamical core is shown to move the position of the extratropical tropopause while the parametrized physical processes have a lesser effect at the tropopause level.

Bayesian analysis and constraints on kinematic models from union SNIa

The kinematic expansion history of the universe is investigated by using the 307 supernovae type Ia from the Union Compilation set. Three simple model parameterizations for the deceleration parameter ( constant, linear and abrupt transition) and two different models that are explicitly parametrized by the cosmic jerk parameter ( constant and variable) are considered. Likelihood and Bayesian analyses are employed to find best fit parameters and compare models among themselves and with the flat Lambda CDM model. Analytical expressions and estimates for the deceleration and cosmic jerk parameters today (q(0) and j(0)) and for the transition redshift (z(t)) between a past phase of cosmic deceleration to a current phase of acceleration are given. All models characterize an accelerated expansion for the universe today and largely indicate that it was decelerating in the past, having a transition redshift around 0.5. The cosmic jerk is not strongly constrained by the present supernovae data. For the most realistic kinematic models the 1 sigma confidence limits imply the following ranges of values: q(0) is an element of [-0.96, -0.46], j(0) is an element of [-3.2,-0.3] and z(t) is an element of [0.36, 0.84], which are compatible with the Lambda CDM predictions, q(0) = -0.57 +/- 0.04, j(0) = -1 and z(t) = 0.71 +/- 0.08. We find that even very simple kinematic models are equally good to describe the data compared to the concordance Lambda CDM model, and that the current observations are not powerful enough to discriminate among all of them.

A Bayesian Long-term Survival Model Parametrized in the Cured Fraction

The main goal of this paper is to investigate a cure rate model that comprehends some well-known proposals found in the literature. In our work the number of competing causes of the event of interest follows the negative binomial distribution. The model is conveniently reparametrized through the cured fraction, which is then linked to covariates by means of the logistic link. We explore the use of Markov chain Monte Carlo methods to develop a Bayesian analysis in the proposed model. The procedure is illustrated with a numerical example.

Coarse-grained peptide models: conformational sampling, peptide association and dynamical properties for peptides

In dieser Arbeit wird ein vergröbertes (engl. coarse-grained, CG) Simulationsmodell für Peptide in wässriger Lösung entwickelt. In einem CG Verfahren reduziert man die Anzahl der Freiheitsgrade des Systems, so dass manrngrössere Systeme auf längeren Zeitskalen untersuchen kann. Die Wechselwirkungspotentiale des CG Modells sind so aufgebaut, dass die Peptid Konformationen eines höher aufgelösten (atomistischen) Modells reproduziert werden.rnIn dieser Arbeit wird der Einfluss unterschiedlicher bindender Wechsel-rnwirkungspotentiale in der CG Simulation untersucht, insbesondere daraufhin,rnin wie weit das Konformationsgleichgewicht der atomistischen Simulation reproduziert werden kann. Im CG Verfahren verliert man per Konstruktionrnmikroskopische strukturelle Details des Peptids, zum Beispiel, Korrelationen zwischen Freiheitsgraden entlang der Peptidkette. In der Dissertationrnwird gezeigt, dass diese “verlorenen” Eigenschaften in einem Rückabbildungsverfahren wiederhergestellt werden können, in dem die atomistischen Freiheitsgrade wieder in die CG-Strukturen eingefügt werden. Dies gelingt, solange die Konformationen des CG Modells grundsätzlich gut mit der atomistischen Ebene übereinstimmen. Die erwähnten Korrelationen spielen einerngrosse Rolle bei der Bildung von Sekundärstrukturen und sind somit vonrnentscheidender Bedeutung für ein realistisches Ensemble von Peptidkonformationen. Es wird gezeigt, dass für eine gute Übereinstimmung zwischen CG und atomistischen Kettenkonformationen spezielle bindende Wechselwirkungen wie zum Beispiel 1-5 Bindungs- und 1,3,5-Winkelpotentiale erforderlich sind. Die intramolekularen Parameter (d.h. Bindungen, Winkel, Torsionen), die für kurze Oligopeptide parametrisiert wurden, sind übertragbarrnauf längere Peptidsequenzen. Allerdings können diese gebundenen Wechselwirkungen nur in Kombination mit solchen nichtbindenden Wechselwirkungspotentialen kombiniert werden, die bei der Parametrisierung verwendet werden, sind also zum Beispiel nicht ohne weiteres mit einem andere Wasser-Modell kombinierbar. Da die Energielandschaft in CG-Simulationen glatter ist als im atomistischen Modell, gibt es eine Beschleunigung in der Dynamik. Diese Beschleunigung ist unterschiedlich für verschiedene dynamische Prozesse, zum Beispiel für verschiedene Arten von Bewegungen (Rotation und Translation). Dies ist ein wichtiger Aspekt bei der Untersuchung der Kinetik von Strukturbildungsprozessen, zum Beispiel Peptid Aggregation.rn

Non-parametrized functionals with empirical dispersion corrections: A happy match?

The performances of two parametrized functionals (namely B3LYP and B2PYLP) have been compared with those of two non-parametrized functionals (PBE0 and PBE0-DH) on a relatively large benchmark set when three different types of dispersion corrections are applied [namely the D2, D3 and D3(BJ) models]. Globally, the MAD computed using non-parametrized functionals decreases when adding dispersion terms although the accuracy not necessarily increases with the complexity of the model of dispersion correction used. In particular, the D2 correction is found to improve the performances of both PBE0 and PBE0-DH, while no systematic improvement is observed going from D2 to D3 or D3(BJ) corrections. Indeed when including dispersion, the number of sets for which PBE0-DH is the best performing functional decreases at the benefit of B2PLYP. Overall, our results clearly show that inclusion of dispersion corrections is more beneficial to parametrized double-hybrid functionals than to non-parametrized ones. The same conclusions globally hold for the corresponding global hybrids, showing that the marriage between non-parametrized functionals and empirical corrections may be a difficult deal.