Phase behaviour of coarse-grained fluids

Soft condensed matter structures often challenge us with complex many-body phenomena governed by collective modes spanning wide spatial and temporal domains. In order to successfully tackle such problems mesoscopic coarse-grained (CG) statistical models are being developed, providing a dramatic reduction in computational complexity. CG models provide an intermediate step in the complex statistical framework of linking the thermodynamics of condensed phases with the properties of their constituent atoms and molecules. These allow us to offload part of the problem to the CG model itself and reformulate the remainder in terms of reduced CG phase space. However, such exchange of pawns to chess pieces, or ``Hamiltonian renormalization'', is a radical step and the thermodynamics of the primary atomic and CG models could be markedly different. Here, we present a comprehensive study of the phase diagram including binodal and interfacial properties of a novel soft CG model, which includes finite-range attraction and supports liquid phases. Although the model is rooted in similar arguments to the Lennard-Jones (LJ) atomic pair potential, its phase behaviour is qualitatively different from that of LJ and features several anomalies such as an unusually broad liquid range, change in concavity of the liquid coexistence branch with variation of the model parameters, volume contraction on fusion, temperature of maximum density in the liquid phase and negative thermal expansion in the solid phase. These results provide new insight into the connection between simple potential models and complex emergent condensed matter phenomena.Comment: 10 pages, full pape

Electronic effects in high-energy radiation damage in tungsten

Although the effects of the electronic excitations during high-energy radiation damage processes are not currently understood, it is shown that their role in the interaction of radiation with matter is important. We perform molecular dynamics simulations of high-energy collision cascades in bcc-tungsten using the coupled two-temperature molecular dynamics (2T-MD) model that incorporates both the effects of electronic stopping and electron-phonon interaction. We compare the combination of these effects on the induced damage with only the effect of electronic stopping, and conclude in several novel insights. In the 2T-MD model, the electron-phonon coupling results in less damage production in the molten region and in faster relaxation of the damage at short times. These two effects lead to significantly smaller amount of the final damage at longer times.Comment: 7 pages, 7 figure

Exploratory Study of the X-Ray Properties of Quasars With Intrinsic Narrow Absorption Lines

We have used archival Chandra and XMM-Newton observations of quasars hosting intrinsic narrow UV absorption lines (intrinsic NALs) to carry out an exploratory survey of their X-ray properties. Our sample consists of three intrinsic-NAL quasars and one "mini-BAL" quasar, plus four quasars without intrinsic absorption lines for comparison. These were drawn in a systematic manner from an optical/UV-selected sample. The X-ray properties of intrinsic-NAL quasars are indistinguishable from those of "normal" quasars. We do not find any excess absorption in quasars with intrinsic NALs, with upper limits of a few times 10^22 cm^-2. We compare the X-ray and UV properties of our sample quasars by plotting the equivalent width and blueshift velocity of the intrinsic NALs and the X-ray spectral index against the "optical-to-X-ray" slope, alpha-ox. When BAL quasars and other AGNs with intrinsic NALs are included, the plots suggest that intrinsic-NAL quasars form an extension of the BAL sequences and tend to bridge the gap between BAL and "normal" quasars. Observations of larger samples of intrinsic-NAL quasars are needed to verify these conclusions. We also test two competing scenarios for the location of the NAL gas in an accretion-disk wind. Our results strongly support a location of the NAL gas at high latitudes above the disk, closer to the disk axis than the dense BAL wind. We detect excess X-ray absorption only in Q0014+8118, which does not host intrinsic NALs. The absorbing medium very likely corresponds to an intervening system at z=1.1, which also produces strong absorption lines in the rest-frame UV spectrum of this quasar. In the appendix we discuss the connection between UV and X-ray attenuation and its effect on alpha-ox.Comment: Accepted by the Astrophysical Journa

Far Ultraviolet Absolute Flux of alpha Virginis

We present the far ultraviolet spectrum of alpha Virginis taken with EURD spectrograph on-board MINISAT-01. The spectral range covered is from ~900 to 1080 A with 5 A spectral resolution. We have fitted Kurucz models to IUE spectra of alpha Vir and compared the extension of the model to our wavelengths with EURD data. This comparison shows that EURD fluxes are consistent with the prediction of the model within 20-30%, depending on the reddening assumed. EURD fluxes are consistent with Voyager observations but are ~60% higher than most previous rocket observations of alpha Vir.Comment: 13 pages, 4 figures. Submitted to The Astrophysical Journa

Resolved Spectroscopy of the Narrow-Line Region in NGC 1068. II. Physical Conditions Near the NGC 1068 ``Hot-Spot''

The physical conditions near the optical continuum peak (``hot spot'') in the inner narrow line region (NLR) of the Seyfert 2 galaxy, NGC 1068. Spectra were taken with HST/STIS through the 0.1X52 arcsec slit, covering the full STIS 1200 to 10000 Angstrom waveband, and are from a region that includes the hot spot, extending 0.2, or ~ 14 pc (for H= 75 km/sec/Mpc). Perhaps the most striking feature of these spectra is the presence of strong coronal emission lines, including [S XII] 7611 which has hitherto only been identified in spectra of the solar corona. There is an apparent correlation between ionization energy and velocity of the emission lines with respect to the systemic velocity of the host galaxy, with the coronal lines blueshifted, most other high excitation lines near systemic, and some of the low ionization lines redshifted. From the results of our modeling, we find that the emission-line gas consists of three principal components: 1) one in which most of the strong emission-lines, such as [O III] 5007, [Ne V] 3426, C IV 1550, arise, 2) a more tenuous, highly ionized component, which is the source of the coronal-line emission, and 3) a component, which is not co-planar with the other two, in which the low ionization and neutral lines, such as [N II] 6548 and [O I] 6300, are formed. The first two components are directly ionized by the EUV-Xray continuum emitted by the central source, while the low ionization gas is ionized by a combination of highly absorbed continuum radiation and a small fraction of unabsorbed continuum scattered by free electrons associated with the hot spot. The combination of covering factor and Thomson optical depth of the high ionization components is insufficient to scatter the observed fraction of continuum radiation into our line-of-sight.Comment: 42 pages, Latex, includes 5 figures (postscript), to appear in the Astrophysical Journa

Cosmological Effects of the First Stars: Evolving Spectra of Population III

The first stars hold intrinsic interest for their uniqueness and for their potential importance to galaxy formation, chemical enrichment, and feedback on the intergalactic medium (IGM). The metal-free composition of the first stars restricts the stellar energy source to proton-proton burning rather than the more efficient CNO cycle. Consequently they are hotter, smaller, and have harder spectra than their present-day counterparts of finite metallicity. We present new results from a continuing study of metal-free stars from a cosmological point of view. We have calculated evolving spectra of Pop III clusters, derived from a grid of zero-metallicity stellar evolutionary tracks. We find that H-ionizing photon production from metal-free stellar clusters takes twice as long as that of Pop II to decline to 1/10 its peak value. In addition, metal-free stars produce substantially more photons than Pop II in the HeII ($E > 4$ Ryd) continuum. We suggest that large Ly$\alpha$ equivalent widths ($W_{\rm Ly\alpha} > 400$ Angstroms) may provide a means of detecting metal-free stellar populations at high redshift, and that HeII recombination lines ($\lambda$1640, $\lambda$4686) may confirm identifications of Population III. While Pop III clusters are intrinsically bluer than their Pop II counterparts, nebular continuum emission makes up this difference and may confuse attempts to discern Pop III stars with broadband colors. In a companion paper, we explore the consequences of evolving spectra of Pop III for the reionization of the IGM in both H and He. (ABRIDGED)Comment: Accepted by ApJ; 32 pages, 10 figures, with an updated discussion of the effects of mass loss on Pop III and Pop II comparisons. For full-resolution color figures, see http://casa.colorado.edu/~tumlinso/fs.htm

OSMO: Ontology for simulation, modelling, and optimization

This work describes the ontology OSMO, i.e., an ontologization and extension of MODA, a workflow metadata standard that constitutes a mandatory requirement within a number of European calls and projects in the context of materials modelling. OSMO was developed within the Horizon 2020 project VIMMP (Virtual Materials Marketplace) and is part of a larger effort in ontology engineering driven by the European Materials Modelling Council, with the Elementary Multiperspective Material Ontology (EMMO) as its core. As such, OSMO provides connections and alignments with other related domain ontologies in computational engineering, including the EMMO itself. This work summarizes the domain, purpose, and design choices underlying OSMO, commenting on the implementation of OSMO and its applications

Optical Identification of the Hardest X-ray Source in the ASCA Large Sky Survey

We report the optical identification of the hardest X-ray source (AX J131501+3141) detected in an unbiased wide-area survey in the 0.5--10 keV band, the ASCA Large Sky Survey. The X-ray spectrum of the source is very hard and is well reproduced by a power-law component (Gamma = 1.5^+0.7_-0.6) with N_H = 6^+4_-2 *10^22 cm^-2 (Sakano et al. 1998). We have found a galaxy with R=15.62 mag near the center of the error circle for the X-ray source. The optical spectrum of the galaxy shows only narrow emission lines whose ratios correspond to those of a type 2 Seyfert galaxy at z = 0.072, implying an absorption-corrected X-ray luminosity of 2*10^43 erg sec^-1 (2--10 keV) and M_B = -20.93 mag. A radio point source is also associated with the center of the galaxy. We thus identify the X-ray source with this galaxy as an obscured AGN. The hidden nature of the nucleus of the galaxy in the optical band is consistent with the X-ray spectrum. These results support the idea that the obscured AGNs/QSOs contribute significantly to the cosmic X-ray background in the hard band at the faint flux level.Comment: 20 pages with 5 postscript figures, uses aaspp4.sty, Ap.J. Accepte

Multiwavelength Monitoring of the BL Lacertae Object PKS 2155-304 in May 1994. II. The IUE Campaign

PKS 2155-304, the brightest BL Lac object in the ultraviolet sky, was monitored with the IUE satellite at ~1 hour time-resolution for ten nearly uninterrupted days in May 1994. The campaign, which was coordinated with EUVE, ROSAT, and ASCA monitoring, along with optical and radio observations from the ground, yielded the largest set of spectra and the richest short time scale variability information ever gathered for a blazar at UV wavelengths. The source flared dramatically during the first day, with an increase by a factor ~2.2 in an hour and a half. In subsequent days, the flux maintained a nearly constant level for ~5 days, then flared with ~35% amplitude for two days. The same variability was seen in both short- and long-wavelength IUE light curves, with zero formal lag (~<2 hr), except during the rapid initial flare, when the variations were not resolved. Spectral index variations were small and not clearly correlated with flux. The flux variability observed in the present monitoring is so rapid that for the first time, based on the UV emission alone, the traditional Delta L/Delta t limit indicating relativistic beaming is exceeded. The most rapid variations, under the likely assumption of synchrotron radiation, lead to a lower limit of 1 G on the magnetic field strength in the UV emitting region. These results are compared with earlier intensive monitoring of PKS 2155-304 with IUE in November 1991, when the UV flux variations had completely different characteristics.Comment: 45 pages, Latex, 11 PostScript figures, to appear in The Astrophysical Journa

Spectral Energy Distributions of Weak Active Galactic Nuclei Associated With Low-Ionization Nuclear Emission Regions

We present a compilation of spectral energy distributions of 35 weak AGNs in LINERs using recent data from the published literature. We make use of previously published compilations of data, after complementing and extending them with more recent data. The main improvement in the recent data is afforded by high-spatial resolution observations with the Chandra X-Ray Observatory and high-spatial resolution radio observations utilizing a number of facilities. In addition, a considerable number of objects have been observed with the HST in the near-IR through near-UV bands since the earlier compilations were published. The data include upper limits resulting from either non-detections or observations at low spatial resolution that do not isolate the AGN. For the sake of completeness, we also compute and present a number of quantities from the data, such as alpha-ox, bolometric corrections, bolometric luminosities, Eddington ratios, and the average SED. We anticipate that these data will be useful for a number of applications. In a companion paper, we use a subset of these data ourselves to assess the energy budgets of LINERs.Comment: emulateapj format, 12 pages in total, to appear in ApJS, one large table and one large figure abridged (will be available in electronic journal