Strongly Time-Variable Ultra-Violet Metal Line Emission from the Circum-Galactic Medium of High-Redshift Galaxies

We use cosmological simulations from the Feedback In Realistic Environments (FIRE) project, which implement a comprehensive set of stellar feedback processes, to study ultra-violet (UV) metal line emission from the circum-galactic medium of high-redshift (z=2-4) galaxies. Our simulations cover the halo mass range Mh ~ 2x10^11 - 8.5x10^12 Msun at z=2, representative of Lyman break galaxies. Of the transitions we analyze, the low-ionization C III (977 A) and Si III (1207 A) emission lines are the most luminous, with C IV (1548 A) and Si IV (1394 A) also showing interesting spatially-extended structures. The more massive halos are on average more UV-luminous. The UV metal line emission from galactic halos in our simulations arises primarily from collisionally ionized gas and is strongly time variable, with peak-to-trough variations of up to ~2 dex. The peaks of UV metal line luminosity correspond closely to massive and energetic mass outflow events, which follow bursts of star formation and inject sufficient energy into galactic halos to power the metal line emission. The strong time variability implies that even some relatively low-mass halos may be detectable. Conversely, flux-limited samples will be biased toward halos whose central galaxy has recently experienced a strong burst of star formation. Spatially-extended UV metal line emission around high-redshift galaxies should be detectable by current and upcoming integral field spectrographs such as the Multi Unit Spectroscopic Explorer (MUSE) on the Very Large Telescope and Keck Cosmic Web Imager (KCWI).Comment: 16 pages, 8 figures, accepted for publication in MNRA

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity

This study summarizes the results of our recent QSAR and QSPR investigations on prediction of numerous aspects of environmental behavior of nitro compounds. In this study, we applied the QSAR/QSPR models previously developed by our group for virtual screening of energetic compounds, their precursors and other compounds containing nitro groups. To make predictions on the environmental impact of nitro compounds, we analyzed the trends in the change of the experimentally obtained and QSAR/QSPR-predicted values of aqueous solubility, lipophilicity, Ames mutagenicity, bioavailability, blood–brain barrier penetration, aquatic toxicity on T. pyriformis and acute oral toxicity on rats as a function of chemical structure of nitro compounds. All the models were developed using simplex descriptors in combination with random forest (RF) modeling techniques. We interpreted the possible environmental impact (different toxicological properties) in terms of dividing considered nitro compounds based on hydrophobic and hydrophilic characteristics and in terms of the influence of their molecular fragments that promote and interfere with toxicity. In particular, we found that, in general, the presence of amide or tertiary amine groups leads to an increase in toxicity. Also, it was predicted that compounds containing a NO2 group in the para-position of a benzene ring are more toxic than meta-isomers, which, in turn, are more toxic than ortho-isomers. In general, we concluded that hydrophobic nitroaromatic compounds, especially the ones with electron-accepting substituents, halogens and amino groups, are the most environmentally hazardous

Cavitation-induced ignition of cryogenic hydrogen-oxygen fluids

The Challenger disaster and purposeful experiments with liquid hydrogen (H2) and oxygen (Ox) tanks demonstrated that cryogenic H2/Ox fluids always self-ignite in the process of their mixing. Here we propose a cavitation-induced self-ignition mechanism that may be realized under these conditions. In one possible scenario, self-ignition is caused by the strong shock waves generated by the collapse of pure Ox vapor bubble near the surface of the Ox liquid that may initiate detonation of the gaseous H2/Ox mixture adjacent to the gas-liquid interface. This effect is further enhanced by H2/Ox combustion inside the collapsing bubble in the presence of admixed H2 gas

The effects of liquid-phase oxidation of multiwall carbon nanotubes on their surface characteristics

The development of new sorbents based on nanostructured carbon materials recently became a perspective field of research. Main topic of current study is to investigate the effect of different regimes of multiwall carbon nanotubes (MWCNT) surface modification process on their structural characteristics. MWCNT samples were treated with nitric acid at high temperature. Structural properties were studied using low temperature nitrogen adsorption and acid-base back titration methods. The study showed that diluted nitric acid does not affect MWCNT structure. Concentrated nitric acid treatment leads to formation of 2.8 carboxylic groups per 1 nm{2} of the sample surface

Chembench: A Publicly Accessible, Integrated Cheminformatics Portal

The enormous increase in the amount of publicly available chemical genomics data and the growing emphasis on data sharing and open science mandates that cheminformaticians also make their models publicly available for broad use by the scientific community. Chembench is one of the first publicly accessible, integrated cheminformatics Web portals. It has been extensively used by researchers from different fields for curation, visualization, analysis, and modeling of chemogenomics data. Since its launch in 2008, Chembench has been accessed more than 1 million times by more than 5000 users from a total of 98 countries. We report on the recent updates and improvements that increase the simplicity of use, computational efficiency, accuracy, and accessibility of a broad range of tools and services for computer-assisted drug design and computational toxicology available on Chembench. Chembench remains freely accessible at https://chembench.mml.unc.ed

Scenarios of domain pattern formation in a reaction-diffusion system

We performed an extensive numerical study of a two-dimensional reaction-diffusion system of the activator-inhibitor type in which domain patterns can form. We showed that both multidomain and labyrinthine patterns may form spontaneously as a result of Turing instability. In the stable homogeneous system with the fast inhibitor one can excite both localized and extended patterns by applying a localized stimulus. Depending on the parameters and the excitation level of the system stripes, spots, wriggled stripes, or labyrinthine patterns form. The labyrinthine patterns may be both connected and disconnected. In the the stable homogeneous system with the slow inhibitor one can excite self-replicating spots, breathing patterns, autowaves and turbulence. The parameter regions in which different types of patterns are realized are explained on the basis of the asymptotic theory of instabilities for patterns with sharp interfaces developed by us in Phys. Rev. E. 53, 3101 (1996). The dynamics of the patterns observed in our simulations is very similar to that of the patterns forming in the ferrocyanide-iodate-sulfite reaction.Comment: 15 pages (REVTeX), 15 figures (postscript and gif), submitted to Phys. Rev.