The full anisotropic interaction between one Ar atom and the CO(1Σ) molecule treated as a rigid rotor (RR) at its equilibrium geometry is evaluated using density functional theory (DFT) to describe the short-range repulsive region (and its orientational anisotropy) as well as the well region and its angular dependence. The long-range dispersion forces are added from the results of perturbation theory and a scaling procedure is suggested for their correct matching with the DFT data. The computational results are found to agree very well with more sophisticated calculations and to improve on earlier empirical estimates. An extensive comparison with available transport property measurements is also carried out and using, among others, new experimental data for thermal diffusion [Shashkov et al., Inzh. Fiz. Zh. 71, 182 (1998)] analyzed in this work for the first time. The present modifications of DFT treatment of the interaction using the correct dispersion terms therefore appears to provide a realistic description of the Ar–CO potential and of several dynamical properties of this molecular mixture in the gas phase.

Time-of-flight secondary ion mass spectrometry was used to study four human calculi and to compare the results with those from twelve commercially available urinary calculi minerals including three organic compounds (L-cystine, uric acid and sodium urate). Phase identification of calcium phosphate compounds was carried out by considering the relative ion abundances of [Ca(2)O](+) and [CaPO(2)](+). Deprotonated [M-H](-) and protonated [M+H](+) uric acid were detected and used for component recognition in pure uric acid and in the mixed samples of struvite, calcium oxalate and uric acid. Iodine related to the medical history of a patient was also detected.

Air Quality research is a trending topic that has received increasing attention from scientific community around the globe. Due to the high relevance of recent discoveries in areas like medicine or chemistry, analytical techniques with high sensitivity and selectivity play a crucial role in the characterization of the ambient air composition. This preliminary study intends to evaluate the air quality around a university campus by profiling VOCs from 14 locations with differentiated characteristics, intended for further industrial contextualization. Multiple air samples were collected from each defined location and further analysed with the GC-IMS technique. Totally, 33 compounds were detected, and their intensity peak values, and drift and retention times were used to identify 11 of them. The suitability of GC-IMS to quickly and easily assess air quality become evident. Further detailed studies should include a wider range of locations to identify new VOCs and their eventual consequences to human health.

Volatile organic compounds (VOCs) can be extremely toxic and hazardous to expose humans in both indoor and outdoor environments; thus, their detection, correct identification, and accurate quantification are relevant and demanding tasks that need to be addressed. Fortunately, several known analytical techniques allow the qualitative and quantitative assessment of these compounds. This review paper stresses on two independent spectroscopic techniques, infrared spectroscopy and ion mobility spectrometry, both suitable for the detection of very small concentration levels of VOCs in gaseous samples. Infrared spectroscopy is a well-known technique that has been largely applied per se or combined with additional methodologies, to study VOCs at both high and low concentration levels. On the other hand, ion mobility spectrometry gained relevance in this field, due to its capability to measure trace concentration levels, namely ppbv and even pptv. For this review paper, several scientific papers were analyzed, and the most relevant were addressed throughout the text. The working principles of both techniques are carefully addressed, and updated data is provided for highlighting the advantages and disadvantages of both techniques for the environmental VOCs assessment in air quality control.