Line-driven Disk Winds in Activ Galactic Nuclei: The Critical Importance of Ionization and Radiative Transfer

Accretion disk winds are thought to produce many of the characteristic features seen in the spectra of active galactic nuclei (AGNs) and quasi-stellar objects (QSOs). These outflows also represent a natural form of feedback between the central supermassive black hole and its host galaxy. The mechanism for driving this mass loss remains unknown, although radiation pressure mediated by spectral lines is a leading candidate. Here, we calculate the ionization state of, and emergent spectra for, the hydrodynamic simulation of a line-driven disk wind previously presented by Proga & Kallman. To achieve this, we carry out a comprehensive Monte Carlo simulation of the radiative transfer through, and energy exchange within, the predicted outflow. We find that the wind is much more ionized than originally estimated. This is in part because it is much more difficult to shield any wind regions effectively when the outflow itself is allowed to reprocess and redirect ionizing photons. As a result, the calculated spectrum that would be observed from this particular outflow solution would not contain the ultraviolet spectral lines that are observed in many AGN/QSOs. Furthermore, the wind is so highly ionized that line driving would not actually be efficient. This does not necessarily mean that line-driven winds are not viable. However, our work does illustrate that in order to arrive at a self-consistent model of line-driven disk winds in AGN/QSO, it will be critical to include a more detailed treatment of radiative transfer and ionization in the next generation of hydrodynamic simulations.

Universal tight binding model for chemical reactions in solution and at surfaces. II. Water

A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight binding theory is constructed. The model is applied to water monomer, dimer, hexamers, ice, and liquid, where it demonstrates good agreement with theoretical results obtained by more accurate methods, such as DFT and CCSD(T), and with experiment. In particular, the temperature dependence of the self diffusion coefficient in liquid water predicted by the model, closely reproduces experimental curves in the temperature interval between 230 K and 350 K. In addition, and in contrast to standard DFT, the model properly orders the relative densities of liquid water and ice. A notable, but inevitable, shortcoming of the model is underestimation of the static dielectric constant by a factor of two. We demonstrate that the description of inter and intramolecular forces embodied in the tight binding approximation in quantum mechanics leads to a number of valuable insights which can be missing from ab initio quantum chemistry and classical force fields. These include a discussion of the origin of the enhanced molecular electric dipole moment in the condensed phases, and a detailed explanation for the increase of coordination number in liquid water as a function of temperature and compared with ice-leading to insights into the anomalous expansion on freezing. The theory holds out the prospect of an understanding of the currently unexplained density maximum of water near the freezing point. 

Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules

As is now well established, a first order expansion of the Hohenberg-Kohn total energy density functional about a trial input density, namely, the Harris-Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis.

Nonreciprocal scattering by stacked nonlinear magneto-active semiconductor layers

The combinatorial frequency generation by the periodic stacks of magnetically biased semiconductor layers has been modelled in a self-consistent problem formulation, taking into account the nonlinear dynamics of carriers. It is shown that magnetic bias not only renders nonreciprocity of the three-wave mixing process but also significantly enhances the nonlinear interactions in the stacks, especially at the frequencies close to the intrinsic magneto-plasma resonances of the constituent layers. The main mechanisms and properties of the combinatorial frequency generation and emission from the stacks are illustrated by the simulation results, and the effects of the individual layer parameters and the structure arrangement on the stack nonlinear and nonreciprocal response are discussed. © 2014 Elsevier B.V. All rights reserved.

Gaussian pulse mixing by stacked semiconductor layers

The nonlinear scattering of two Gaussian pulses with different central frequencies incident at slant angles on the periodic stack of binary semiconductor layers has been modelled in the self-consistent problem formulation taking into account the dynamics of charges. The effects of the pump pulse length and central frequencies, and the stack physical and geometrical parameters on the properties of the emitted combinatorial frequency waveforms are analysed and discussed.

Pulse mixing by Fibonacci and Thue-Morse ordered semiconductor layers

The properties of combinatorial frequency generation by two-tone Gaussian pulses incident at oblique angles on quasiperiodic (Fibonacci and Thue-Morse) stacks of binary semiconductor layers are discussed. The analysis has been performed using the self-consistent model taking into account the nonlinear dynamics of mobile charges in the layers. The effects of the stack arrangements and constituent layer parameters on the combinatorial frequency waveforms are presented for the specific structures of both types

Modeling relativistic soliton interactions in overdense plasmas: A perturbed nonlinear Schrodinger equation framework

We investigate the dynamics of localized solutions of the relativistic cold-fluid plasma model in the small but finite amplitude limit, for slightly overcritical plasma density. Adopting a multiple scale analysis, we derive a perturbed nonlinear Schrodinger equation that describes the evolution of the envelope of circularly polarized electromagnetic field. Retaining terms up to fifth order in the small perturbation parameter, we derive a self-consistent framework for the description of the plasma response in the presence of localized electromagnetic field. The formalism is applied to standing electromagnetic soliton interactions and the results are validated by simulations of the full cold-fluid model. To lowest order, a cubic nonlinear Schrodinger equation with a focusing nonlinearity is recovered. Classical quasiparticle theory is used to obtain analytical estimates for the collision time and minimum distance of approach between solitons. For larger soliton amplitudes the inclusion of the fifth-order terms is essential for a qualitatively correct description of soliton interactions. The defocusing quintic nonlinearity leads to inelastic soliton collisions, while bound states of solitons do not persist under perturbations in the initial phase or amplitude

Relativistic theory for localized electrostatic excitations in degenerate electron-ion plasmas

A self-consistent relativistic two-fluid model is proposed for electron-ion plasma dynamics. A one-dimensional geometry is adopted. Electrons are treated as a relativistically degenerate fluid, governed by an appropriate equation of state. The ion fluid is also allowed to be relativistic, but is cold, nondegenerate, and subject only to an electrostatic potential. Exact stationary-profile solutions are sought, at the ionic scale, via the Sagdeev pseudopotential method. The analysis provides the pulse existence region, in terms of characteristic relativistic parameters, associated with the (ultrahigh) particle density.

Radiative charge transfer in cold and ultracold sulphur atoms colliding with protons

Radiative decay processes at cold and ultra cold temperatures for sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole moments, as a function of internuclear distance, between low-lying states of the SH+ molecular cation. A multi-reference configuration-interaction approximation together with the Davidson correction is used to determine the potential energy curves and transition dipole moments, between the states of interest, where the molecular orbitals are obtained from state-averaged multi-configuration-self-consistent field calculations. The collision problem is solved approximately using an optical potential method to obtain radiative loss, and a fully two-channel quantum approach for radiative charge transfer. Cross sections and rate coefficients are determined for the first time for temperatures ranging from 10 μK up to 10 000 K. Results are obtained for all isotopes of sulfur, colliding with H+ and D+ ions and comparison is made to a number of other collision systems.

High-resolution electron energy-loss spectroscopy of Ba Ti O 3∕ Sr Ti O 3 multilayers

The dielectric properties of BaTiO3 thin films and multilayers are different from bulk materials because of nanoscale dimensions, interfaces, and stress-strain conditions. In this study, BaTiO3/SrTiO3 multilayers deposited on SrTiO3 substrates by pulsed laser deposition have been investigated by high-energy-resolution electron energy-loss spectroscopy. The fine structures in the spectra are discussed in terms of crystal-field splitting and the internal strain. The crystal-field splitting of the BaTiO3 thin layer is found to be a little larger than that of bulk BaTiO3, which has been interpreted by the presence of the internal strain induced by the misfit at the interface. This finding is consistent with the lattice parameters of the BaTiO3 thin layer determined by the selected area diffraction pattern. The near-edge structure of the oxygen K edge in BaTiO3 thin layers and in bulk BaTiO3 are simulated by first-principle self-consistent full multiple-scattering calculations. The results of the simulations are in a good agreement with the experimental results. Moreover, the aggregation of oxygen vacancies at the rough BaTiO3/SrTiO3 interface is indicated by the increased [Ti]/[O] element ratio, which dominates the difference of dielectric properties between BaTiO3 layer and bulk materials.

Nonreciprocal nonlinear scattering by stacked magnetoactive semiconductor layers

The combinatorial frequency generation by the periodic stacks of magnetically biased semiconductor layers has been modelled in the self-consistent problem formulation, taking into account the nonlinear dynamics of carriers. It has been shown that the nonlinear response of the magnetoactive semiconductor periodic structure is strongly enhanced by magnetic bias and combinations of the layer physical and geometrical parameters. The effects of the pump wave nonreciprocal reflectance and field displacement on the efficiency of three-wave mixing process is illustrated by the simulation results

Locations of peculiar supernovae as a diagnostic of their origins

We put constraints on the properties of the progenitors of peculiar calcium-rich transients using the distribution of locations within their host galaxies. We confirm that this class of transients do not follow the galaxy stellar mass profile and are more likely to be found in remote locations of their apparent hosts. We test the hypothesis that these transients are from low-metallicity progenitors by comparing their spatial distributions with the predictions of self-consistent cosmological simulations that include star formation and chemical enrichment. We find that while metal-poor stars and our transient sample show a consistent preference for large offsets, metallicity alone cannot explain the extreme cases. Invoking a lower age limit on the progenitor helps to improve the match, indicating these events may result from a very old metal-poor population. We also investigate the radial distribution of globular cluster systems, and show that they too are consistent with the class of calcium-rich transients. Because photometric upper limits exist for globular clusters for some members of the class, a production mechanism related to the dense environment of globular clusters is not favoured for the calcium-rich events. However, the methods developed in this paper may be used in the future to constrain the effects of low metallicity on radially distant core-collapse events or help establish a correlation with globular clusters for other classes of peculiar explosions.

Explaining the Coexistence of Large-scale and Small-scale Magnetic Fields in Fully Convective Stars

Despite the lack of a shear-rich tachocline region, low-mass fully convective (FC) stars are capable of generating strong magnetic fields, indicating that a dynamo mechanism fundamentally different from the solar dynamo is at work in these objects. We present a self-consistent three-dimensional model of magnetic field generation in low-mass FC stars. The model utilizes the anelastic magnetohydrodynamic equations to simulate compressible convection in a rotating sphere. A distributed dynamo working in the model spontaneously produces a dipole-dominated surface magnetic field of the observed strength. The interaction of this field with the turbulent convection in outer layers shreds it, producing small-scale fields that carry most of the magnetic flux. The Zeeman–Doppler-Imaging technique applied to synthetic spectropolarimetric data based on our model recovers most of the large-scale field. Our model simultaneously reproduces the morphology and magnitude of the large-scale field as well as the magnitude of the small-scale field observed on low-mass FC stars.

Electron-impact ionization of diatomic molecules using a configuration-average distorted-wave method

Electron-impact ionization cross sections for diatomic molecules are calculated in a configuration-average distorted-wave method. Core bound orbitals for the molecular ion are calculated using a single-configuration self-consistent-field method based on a linear combination of Slater-type orbitals. The core bound orbitals are then transformed onto a two-dimensional (r,θ) numerical lattice from which a Hartree potential with local exchange is constructed. The single-particle Schrödinger equation is then solved for the valence bound orbital and continuum distorted-wave orbitals with S-matrix boundary conditions. Total cross section results for H2 and N2 are compared with those from semiempirical calculations and experimental measurements.

Atomic data for modelling fusion and astrophysical plasmas

Trends and focii of interest in atomic modelling and data are identified in connection with recent observations and experiments in fusion and astrophysics. In the fusion domain, spectral observations are included of core, beam penetrated and divertor plasma. The helium beam experiments at JET and the studies with very heavy species at ASDEX and JET are noted. In the astrophysics domain, illustrations are given from the SOHO and CHANDRA spacecraft which span from the solar upper atmosphere, through soft x-rays from comets to supernovae remnants. It is shown that non-Maxwellian, dynamic and possibly optically thick regimes must be considered. The generalized collisional-radiative model properly describes the collisional regime of most astrophysical and laboratory fusion plasmas and yields self-consistent derived data for spectral emission, power balance and ionization state studies. The tuning of this method to routine analysis of the spectral observations is described. A forward look is taken as to how such atomic modelling, and the atomic data which underpin it, ought to evolve to deal with the extended conditions and novel environments of the illustrations. It is noted that atomic physics influences most aspects of fusion and astrophysical plasma behaviour but the effectiveness of analysis depends on the quality of the bi-directional pathway from fundamental data production through atomic/plasma model development to the confrontation with experiment. The principal atomic data capability at JET, and other fusion and astrophysical laboratories, is supplied via the Atomic Data and Analysis Structure (ADAS) Project. The close ties between the various experiments and ADAS have helped in this path of communication.