In this paper, we present the results of a computational study of the effects of a low absolute level of deuteration ( 5%) on the observed mid-IR spectrum of the interstellar polycyclic aromatic hydrocarbon (PAH) population. The analyses are based on a global average spectrum, including all the possible singly deuterated isomers of an ensemble of partially superhydrogenated PAH species (i.e., H...

The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D-C and C-P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibration mode has weak effects on D-C and C-P stretching modes under different Polyad numbers (P number). Furthermore, the dynamic potentials and the ...

Validating chemical methods to predict bioavailable fractions of polycyclic aromatic hydrocarbons (PAHs) by comparison with accumulation bioassays is problematic. Concentrations accumulated in soil organisms not only depend on the bioavailable fraction but also on contaminant properties. A historically contaminated soil was freshly spiked with deuterated PAHs (dPAHs). dPAHs have a similar fate ...

Bacteria with ability to degrade polyaromatic hydrocarbons (PAHs), isolated from wastewater and soil samples, were investigated for their taxonomic, physiological and genetic diversity. Eighteen isolates able to metabolize naphthalene or phenanthrene as sole carbon source were taxonomically affiliated to different subclasses of the Proteobacteria (Sphingomonas spp., Acidovorax spp., Comamonas s...

The objective of this study was to analyse environmental tobacco smoke (ETS) and PAH metabolites in urine samples of non-occupationally exposed non-smoker adult subjects and to establish relationships between airborne exposures and urinary concentrations in order to (a) assess the suitability of the studied metabolites as biomarkers of PAH and ETS, (b) study the use of 3-ethenypyridine as ETS t...

Polycyclic aromatic hydrocarbons (PAHs) were detected in different types of PAH-containing samples collected Lake Baikal during wildfires the adjacent areas. The set studied included following: (i) water from upper layer (5 m); (ii) surface microlayer; (iii) lake tributaries; (iv) deep layers (400 and (v) aerosol near-water layer. Ten PAHs samples: naphthalene, 1-methylnaphthalene, 2-methylnaph...

This work is centered on the speciation from propylene and propyne pyrolysis by means of shock tube experiments detailed kinetic modeling. A wealth intermediates products, covering small acyclic hydrocarbons up to four-ring aromatics, are probed C3 fuels at a nominal pressure 20 bar over 1050–1650 K. With updates in reactions involving species, our on-going polycyclic aromatic hydrocarbon (PAH)...

Two extraction techniques that avoid solvent consumption and cut down the sample preparation to a minimum Solid Phase MicroExtraction (SPME) and Stir Bar Sorptive Extraction (SBSE) – were compared on the basis of their reproducibility and sensitivity for 16 US EPA PAH compounds. Theoretical calculations indicated nearly quantitative recovery of all compounds under consideration except naphthale...