Atmospheric degradation of organic substances data for persistence and long-range transport potential

Klöpffer, Walter; Wagner, Burkhard O.; Scheringer, Martin

doi:10.1065/espr2007.04.408

Cited by 8 publications

(12 citation statements)

References 6 publications

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“…b According to an empirical relationship (JP; Junge, 1977;Pankow, 1987) or determined by a combination of absorption into organic matter and adsorption onto BC (LL; Lohmann and Lammel, 2004), respectively. c Finlayson-Pitts and Pitts (2000) and Klöpffer and Wagner (2007).…”

Section: Methodsmentioning

confidence: 99%

Gas/particle partitioning and global distribution of polycyclic aromatic hydrocarbons – A modelling approach

et al. 2009

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a b s t r a c tThe global atmospheric distribution and long-range transport (LRT) potential of three polycyclic aromatic hydrocarbons (PAH) -anthracene, fluoranthene and benzo [a]pyrene -are studied. The model used is a global aerosol-chemistry-transport-model, which is based on an atmospheric general circulation model. The model includes an in-built dynamic aerosol model coupled to two-dimensional surface compartments. Several parameterisations of gas/particle partitioning and different assumptions of degradation in the aerosol particulate phase were tested.PAHs are mostly distributed in the source regions but reach the Arctic and the Antarctic. The Canadian Arctic is predicted to be significantly less affected by mid-latitude PAH emissions than the European Arctic. Re-volatilisation is significant for semivolatile PAHs. Accumulation of semivolatile PAHs in polar regions, however, is not indicated. The model study suggests that gas/particle partitioning in air drastically influences the atmospheric cycling, the total environmental fate (e.g. compartmental distributions) and the LRT potential of the substances studied. A parameterisation which calculates the gas/particle partitioning assuming absorption into organic matter and adsorption to black carbon (soot) agrees best with the observations at remote sites. The study provides evidence that the degradation in the particulate phase must be slower than that in the gas-phase. The predicted concentrations of the semivolatile PAHs anthracene and fluoranthene in near-ground air at remote sites in mid and high northern latitudes are in line with measured concentrations, if adsorption of the substances to soot combined with absorption in particulate organic matter is assumed to determine gas/particle partitioning, but cannot be explained by adsorption alone (Junge-Pankow parameterisation of gas/particle partitioning). The results suggest that PAHs absorbed in the organic matrix of particulate matter is shielded from the gas-phase.

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Section: Methodsmentioning

confidence: 99%

Gas/particle partitioning and global distribution of polycyclic aromatic hydrocarbons – A modelling approach

et al. 2009

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“…We selected the small centro-symmetric diacetyl molecule (C 4 H 6 O 2 , DAC) as partner of the hydration process. This atmospheric pollutant 13,14 can be considered as the simplest analogue of a small biologic molecule with two methyl and two carbonyl groups, the latter ones being possibly involved in π-hole-like interactions. Two previous experimental studies were reported about the 1/1 DAC/H 2 O complex: a Fourier Transform InfraRed (FTIR) study by Mucha and Mielke 15 in argon matrix evidenced two 1/1 isomeric structures from annealing effects realized about intramolecular perturbed DAC and H 2 O vibrations.…”

Section: -Introductionmentioning

confidence: 99%

Conformational Landscape of the 1/1 Diacetyl/Water Complex Investigated by Infrared Spectroscopy and ab Initio Calculations

et al. 2016

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The complexes of diacetyl with water have been studied experimentally by Fourier transform infrared (FTIR) spectroscopy coupled to solid neon matrix and supersonic jet, and anharmonic ab initio calculations. The vibrational analysis of neon matrix spectra over the 100-7500 cm -1 infrared range confirms the existence of two nearly isoenergetic one-to-one(1/1) diacetyl-water S 1 and S 2 isomers already evidenced in a previous argon matrix study. A third form (S 3 ) predicted slightly less stable [D. Dargent et al. , J. Mol. Mod. 21, 214 (2015)] is not observed. The correct agreement obtained between neon matrix and anharmonic calculated vibrational frequencies is exploited in several cases to derive band assignments for the vibrational modes of a specific isomer. Thereafter, theoretical x ij anharmonic coupling constants are used for the attribution of combination bands and overtones relative to the 1/1 dimer. Finally, the most stable isomer of the one-to-two (1/2) diacetyl-water complex is identified in the OH stretching region of water on the grounds of comparison of experimental and calculated vibrational shifts between water dimer and the three most stable 1/2 isomers. I -IntroductionIt is now well established that non-covalent interactions such as hydrogen bonds involved in small hydrated clusters play an essential role in atmospheric chemistry, astrophysics and also in many biochemical and catalytic processes.1 Since the pioneering spectroscopic works about the enthalpy and the hydrogen bridges in crystallographic structures such as ice and liquid water, 2,3 many advanced experimental methods were developed in the last thirty years to interpret the bulk water structure and dynamics. In this context, the spectroscopic study of small water clusters produced at very low temperature in nearly isolated conditions proved to be determinant for improving the building of reliable intermolecular potential energy surfaces based on a back and forth procedure between experiment and theory. As a first step toward this objective, we can cite the challenging studies based on jet-cooled far-and near-IR laser and microwave spectroscopy which yielded new insights into the tunneling motions of the water dimer 4-6 and allowed to determine a polarisable water pair potential. 7The huge capacity of water to establish hydrogen bonds with the close environment owing to its twice role of hydrogen-bond donor and acceptor would suggest to use a molecular approach based on a step by step increase of the size of hydrates for most studies related to the hydration process of organic species. It has been shown in many previous solid 8 and gas phase studies 9-11 that very different structural architectures of hydrated organic In the following we reported a series of experiments mainly achieved in solid neon and at a least degree in the supersonic expansion of the Jet-AILES facility on the infrared beamline of the SOLEIL synchrotron. Previous studies realized in our group about the characterization of small hydrated complexes highlight...

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“…[1a] Photodegradation is triggered by solar radiation mainly in the atmosphere, compared to a lesser extent in the pedo sphere and hydrosphere, for example, soil and water surfaces. [3] Organic matter in either gaseous or particulate phases is an important composition in the atmosphere. The emission and transformation of atmospheric organics affect their properties and thus have influences on environment, climate, and public health.…”

Section: Photochemical Degradation Of Organic Matter In the Atmospherementioning

confidence: 99%

“…Photochemical degradation is the most likely elimi nation process of atmospheric chemicals including organic matter. [3] Dry and wet deposition, especially of particulate chemicals, temporarily remove chemical substances from the atmosphere, rather than from the environment. Therefore, knowledge about the photochemical degradation of organic matter in the atmosphere is very vital to understand the mecha nisms of atmospheric chemistry and the carbon biogeochem ical cycle, as well as to control air pollutants.…”

Section: Photochemical Degradation Of Organic Matter In the Atmospherementioning

confidence: 99%

Photochemical Degradation of Organic Matter in the Atmosphere

Liu

et al. 2021

Advanced Sustainable Systems

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Atmospheric degradation of organic substances data for persistence and long-range transport potential

Cited by 8 publications

References 6 publications

Gas/particle partitioning and global distribution of polycyclic aromatic hydrocarbons – A modelling approach

Gas/particle partitioning and global distribution of polycyclic aromatic hydrocarbons – A modelling approach

Conformational Landscape of the 1/1 Diacetyl/Water Complex Investigated by Infrared Spectroscopy and ab Initio Calculations

Photochemical Degradation of Organic Matter in the Atmosphere

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