Search results for "Theoretical"
showing 10 items of 11439 documents
Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal
2014
We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic…
The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron
2010
International audience; As a tetrahedral molecule, methane has no permanent dipole moment. Its spectrum, however, displays faint absorption lines in the THz region, due to centrifugal distorsion effects. This is important for planetary applications since this region is used to measure methane concentration in some planetary atmospheres, in particular on Titan. Up to now, all measurements relied either on some old low resolution infrared absorption spectra, or on high resolution Stark measurements for low J values only. Even if these results have been reexamined recently [E. H. Wishnow, G. S. Orton, I. Ozier and H. P. Gush, J. Quant. Spectrosc. Radiat. Transfer 103, 102-117 (2007)], it seeme…
High-resolution stimulated Raman spectroscopy and analysis of the nu2, nu5 and 2 nu6 bands of 34SF6
2006
9 p.Special Issue: Nineteenth Colloquium on High Resolution Molecular Spectroscopy, Salamanca 11–16 September 2005
Potential impacts of a future Nordic bioeconomy on surface water quality
2020
AbstractNordic water bodies face multiple stressors due to human activities, generating diffuse loading and climate change. The ‘green shift’ towards a bio-based economy poses new demands and increased pressure on the environment. Bioeconomy-related pressures consist primarily of more intensive land management to maximise production of biomass. These activities can add considerable nutrient and sediment loads to receiving waters, posing a threat to ecosystem services and good ecological status of surface waters. The potential threats of climate change and the ‘green shift’ highlight the need for improved understanding of catchment-scale water and element fluxes. Here, we assess possible bio…
Anticipating the impact of pitfalls in kinetic biodegradation parameter estimation from substrate depletion curves of organic pollutants
2019
[EN] Accurate and reliable estimation of kinetic parameters of pollutant biodegradation processes is essential for environmental and health risk assessment. Common biodegradation models proposed in the literature, such as the nonlinear Monod equation and its simplified versions (e.g. Michaelis-Menten-like and first-order equations), are problematic in terms of accuracy of kinetic parameters due to the parameter correlation. However, a comparison between these models in terms of accuracy and reliability, related to data imprecision, has not been performed in the literature. This task is necessary, mainly because the model selection cannot be straightforward, as shown in this work. To facilit…
High-resolution spectroscopy and analysis of the nu3/2nu4 dyad of CF4
2011
International audience; CF4 is a strong greenhouse gas of both anthropogenic and natural origin [D.R. Worton et al., Environ. Sci. Technol. 41, 2184 (2007)]. However, high-resolution infrared spectroscopy of this molecule has received only a limited interest up to now. Until very recently, the public databases only contained cross-sections for this species, but no detailed line list. We reinvestigate here the strongly absorbing ν3 region around 7.8 μm. New Fourier transform infrared (FTIR) spectra up to a maximal resolution of 0.0025 cm−1 have been recorded: (i) room-temperature spectra in a static cell and (ii) a supersonic expansion jet spectrum at a 23 K estimated temperature. Following …
Global modeling of the lower three polyads of PH_{3} Preliminary results
2009
International audience; In order to model the high-resolution infrared spectrum of the phosphine molecule in the 3 mu m region, a global approach involving the lower three polyads of the molecule (Dyad, Pentad and Octad) as been applied using an effective hamiltonian in the form of irreducible tensors. This model allowed to describe all the 15 vibrational states involved and to consider explicitly all relevant ro-vibrational interactions that cannot be accounted for by conventional perturbation approaches. 2245 levels (up to J=14) observed through transitions arising from 34 cold and hot bands including all available existing data as well as new experimental data have been fitted simultaneo…
The 2009 Edition of the GEISA Spectroscopic Database
2011
The updated 2009 edition of the spectroscopic database GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques; Management and Study of Atmospheric Spectroscopic Information) is described in this paper. GEISA is a computer-accessible system comprising three independent sub-databases devoted, respectively, to: line parameters, infrared and ultraviolet/visible absorption cross-sections, microphysical and optical properties of atmospheric aerosols. In this edition, 50 molecules are involved in the line parameters sub-database, including 111 isotopologues, for a total of 3,807,997 entries, in the spectral range from 10-6 to 35,877.031cm-1.The successful performances of the new …
Reactive oxygen species formed in aqueous mixtures of secondary organic aerosols and mineral dust influencing cloud chemistry and public health in th…
2017
Mineral dust and secondary organic aerosols (SOA) account for a major fraction of atmospheric particulate matter, affecting climate, air quality and public health. How mineral dust interacts with SOA to influence cloud chemistry and public health, however, is not well understood. Here, we investigated the formation of reactive oxygen species (ROS), which are key species of atmospheric and physiological chemistry, in aqueous mixtures of SOA and mineral dust by applying electron paramagnetic resonance (EPR) spectrometry in combination with a spin-trapping technique, liquid chromatography-tandem mass spectrometry (LC-MS/MS), and a kinetic model. We found that substantial amounts of ROS includi…
High-resolution spectroscopy and analysis of the V2 + V3 combination band of SF6 in a supersonic jet expansion
2013
International audience; Sulphur hexafluoride is a very strong greenhouse gas whose concentration is increasing in the atmosphere. It is detected through infrared absorption spectroscopy in the strong ν3 fundamental region. Due to the existence of low-lying vibrational states of this molecule, however, many hot bands arise at room temperature and those are still not known. We present here a contribution to the elucidation of this hot band structure, by analysing the ν2 + ν3 combination band. We use a supersonic jet expansion high-resolution spectrum at a rotational temperature of ca. 25 K that was recorded thanks to the Jet-AILES setup at the Source Optimisée de Lumière d'Energie Intermédiai…