Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films

In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used force-fields tend to offer quite different predictions with respect to a wide range of thermodynamic and kinetic properties, including the ease of ice nucleation, the propensity to freeze at a vapor-liquid interface, and the existence of a liquid-liquid phase transition. It is thus of fundamental and practical interest to understand how different features of a given water model affect its thermodynamic and kinetic properties. In this work, we use the forward-flux sampling technique to study the crystallization kinetics of a family of modified Stillinger-Weber (SW) potentials with energy ($\epsilon$) and length ($\sigma$) scales taken from the monoatomic water (mW) model, but with different tetrahedrality parameters ($\lambda$). By increasing $\lambda$ from 21 to 24, we observe the nucleation rate increases by 48 orders of magnitude at a supercooling of ${\zeta}=T/T_m=0.845$. Using classical nucleation theory, we are able to demonstrate that this change can largely be accounted for by the increase in $|\Delta\mu|$, the thermodynamic driving force. We also perform rate calculations in freestanding thin films of the supercooled liquid, and observe a crossover from a surface-enhanced crystallization at $\lambda = 21$ to a bulk-dominated crystallization for $\lambda\ge22$.Comment: 10 pages, 9 figures, five table

A characterization of the NGC 4051 soft X-ray spectrum as observed by XMM-Newton

Soft X-rays high resolution spectroscopy of obscured AGNs shows the existence of a complex soft $X$-ray spectrum dominated by emission lines of He and H-like transitions of elements from Carbon to Neon, as well as L-shell transitions due to iron ions. In this paper we characterize the XMM-Newton RGS spectrum of the Seyfert 1 galaxy NGC 4051 observed during a low flux state and infer the physical properties of the emitting and absorbing gas in the soft X-ray regime. X-ray high-resolution spectroscopy offers a powerful diagnostic tool since the observed spectral features strongly depend on the physical properties of matter (ionization parameter U, electron density n_e, hydrogen column density N_H), which in turn are tightly related to the location and size of the X-ray emitting clouds. We carried out a phenomenological study to identify the atomic transitions detected in the spectra. This study suggests that the spectrum is dominated by emission from a photoionised plasma. Then, we used the photoionization code Cloudy to produce synthetic models for the emission line component and the warm absorber observed during phases of high intrinsic luminosity. The low state spectrum cannot be described by a single photoionization component. A multi-ionization phase gas with ionization parameter in the range log U = 0.63-1.90 and column density log N_H = 22.10-22.72 cm^-2 is required, while the electron density n_e remains unconstrained. A warm absorber medium is required by the fit with parameters log U = 0.85, log N_H = 23.40 and log n_e \ut< 5. The model is consistent with an X-ray emitting regions at a distance > 5 x 10^-2 pc from the central engine.Comment: Accepted for publication on section 4 "Extragalactic astronomy" of Astronomy and Astrophysics, 2010, 12 pages, 8 Figures, 4 Tables, in printer format. A few typos corrected

On the driver of relativistic effects strength in Seyfert galaxies

Spectroscopy of X-ray emission lines emitted in accretion discs around supermassive black holes is one of the most powerful probes of the accretion flow physics and geometry, while also providing in principle observational constraints on the black hole spin.[...] We aim at determining the ultimate physical driver of the strength of this relativistic reprocessing feature. We first extend the hard X-ray flux-limited sample of Seyfert galaxies studied so far (FERO, de la Calle Perez et al. 2010) to obscured objects up to a column density N_H=6x10^23 atoms/cm/cm. We verify that none of the line properties depends on the AGN optical classification, as expected from the Seyfert unification scenarios. There is also no correlation between the accretion disc inclination, as derived from formal fits of the line profiles, and the optical type or host galaxy aspect angle, suggesting that the innermost regions of the accretion disc and the host galaxy plane are not aligned. [...]. Data are not sensitive enough to the detailed ionisation state of the line-emitting disc. However, the lack of dependency of the line EW on either the luminosity or the rest-frame centroid energy rules out that disc ionisation plays an important role on the EW dynamical range in Seyferts. The dynamical range of the relativistically broadened K-alpha iron line EW in nearby Seyferts appears to be mainly determined by the properties of the innermost accretion flow. We discuss several mechanisms (disc ionisation, disc truncation, aberration due to a mildly relativistic outflowing corona) which can explain this. [...] Observational data are still not in contradiction with scenarios invoking different mechanisms for the spectral complexity around the iron line, most notably the "partial covering" absorption scenario. (abridged).Comment: Accepted for publication on Astronomy & Astrophysics. 14 pages, 9 figure

On the relativistic iron line and soft excess in the Seyfert 1 galaxy Markarian 335

We report on a 133 ks XMM-Newton observation of the Seyfert 1 galaxy Markarian 335. The 0.4-12 keV spectrum contains an underlying power law continuum, a soft excess below 2 keV, and a double-peaked iron emission feature in the 6-7 keV range. We investigate the possibility that the double-peaked emission might represent the characteristic signature of the accretion disc. Detailed investigations show that a moderately broad, accretion disc line is most likely present, but that the peaks may be owing to narrower components from more distant material. The peaks at 6.4 and 7 keV can be identified, respectively, with the molecular torus in active galactic nucleus unification schemes, and very highly ionized, optically thin gas filling the torus. The X-ray variability spectra on both long (~100 ks) and short (~1 ks) timescales disfavour the recent suggestion that the soft excess is an artifact of variable, moderately ionized absorption.Comment: 6 pages, 2 figures, accepted for publication in MNRA

A Census of X-ray gas in NGC 1068: Results from 450ks of Chandra HETG Observation

We present models for the X-ray spectrum of the Seyfert 2 galaxy NGC 1068. These are fitted to data obtained using the High Energy Transmission Grating (HETG) on the Chandra X-ray observatory. The data show line and radiative recombination continuum (RRC) emission from a broad range of ions and elements. The models explore the importance of excitation processes for these lines including photoionization followed by recombination, radiative excitation by absorption of continuum radiation and inner shell fluorescence. The models show that the relative importance of these processes depends on the conditions in the emitting gas, and that no single emitting component can fit the entire spectrum. In particular, the relative importance of radiative excitation and photoionization/recombination differs according to the element and ion stage emitting the line. This in turn implies a diversity of values for the ionization parameter of the various components of gas responsible for the emission, ranging from log(xi)=1 -- 3. Using this, we obtain an estimate for the total amount of gas responsible for the observed emission. The mass flux through the region included in the HETG extraction region is approximately 0.3 Msun/yr assuming ordered flow at the speed characterizing the line widths. This can be compared with what is known about this object from other techniques.Comment: 39 pages, 12 figures, Ap. J. in pres

Obscuring clouds playing hide-and-seek in the Active Nucleus H0557-385

This paper reports on two XMM-Newton observations of the Seyfert 1 Galaxy H0557-385 obtained in 2006, which show the source at an historical low flux state, more than a factor of 10 lower than a previous XMM-Newton look in 2002. The low flux spectrum presents a strong Fe Kalpha line associated to a Compton reflection continuum. An additional spectral line around 6.6 keV is required to fit Kalpha emission from Fe XXV. The spectral curvature below 6 keV implies obscuration by neutral gas with a column density of 8*10^{23}cm^{-2} partially covering the primary emission, which still contributes for a few percent of the soft X-ray emission. Absorption by ionised material on the line of sight is required to fit the deep trough below 1 keV. The comparison of the two spectral states shows that the flux transition is to be ascribed entirely to intervening line-of-sight clouds with high column density.Comment: 5 pages, accepted for publication on MNRAS Letter

The properties of the clumpy torus and BLR in the polar-scattered Seyfert 1 galaxy ESO 323-G77 through X-ray absorption variability

We report results from multi-epoch X-ray observations of the polar-scattered Seyfert 1 galaxy ESO 323-G77. The source exhibits remarkable spectral variability from months to years timescales. The observed spectral variability is entirely due to variations of the column density of a neutral absorber towards the intrinsic nuclear continuum. The column density is generally Compton-thin ranging from a few times 10$^{22}$ cm$^{-2}$ to a few times 10$^{23}$ cm$^{-2}$. However, one observation reveals a Compton-thick state with column density of the order of 1.5 $\times$ 10$^{24}$ cm$^{-2}$. The observed variability offers a rare opportunity to study the properties of the X-ray absorber(s) in an active galaxy. We identify variable X-ray absorption from two different components, namely (i) a clumpy torus whose individual clumps have a density of $\leq$ 1.7 $\times$ 10$^8$ cm$^{-3}$ and an average column density of $\sim$ 4 $\times$ 10$^{22}$ cm$^{-2}$, and (ii) the broad line region (BLR), comprising individual clouds with density of 0.1-8 $\times$ 10$^9$ cm$^{-3}$ and column density of 10$^{23}$-10$^{24}$ cm$^{-2}$. The derived properties of the clumpy torus can also be used to estimate the torus half-opening angle, which is of the order of 47 $^\circ$. We also confirm the previously reported detection of two highly ionized warm absorbers with outflow velocities of 1000-4000 km s$^{-1}$. The observed outflow velocities are consistent with the Keplerian/escape velocity at the BLR. Hence, the warm absorbers may be tentatively identified with the warm/hot inter-cloud medium which ensures that the BLR clouds are in pressure equilibrium with their surroundings. The BLR line-emitting clouds may well be the cold, dense clumps of this outflow, whose warm/hot phase is likely more homogeneous, as suggested by the lack of strong variability of the warm absorber(s) properties during our monitoring.Comment: 15 pages, 4 tables, and 9 figures. Accepted for publication in MNRA

Relativistic inflow in the Seyfert 1 Mrk 335 revealed through X-ray absorption

The analysis of hard X-ray features in XMM-Newton data of the bright Sy 1 galaxy Mrk 335 is reported here. The presence of a broad, ionised iron K alpha emission line in the spectrum, first found by Gondoin et al.(2002), is confirmed. The broad line can be modeled successfully by relativistic accretion disc reflection models. Regardless of the underlying continuum we report, for the first time in this source, the detection of a narrow absorption feature at the rest frame energy of ~5.9 keV. If the feature is identified with a resonance absorption line of iron in a highly ionised medium, the redshift of the line corresponds to an inflow velocity of ~0.11-0.15 c. Preliminary results from a longer (100ks) exposure are also presented