Modelling the absorption properties of polycyclic aromatic hydrocarbons and derivatives over three European cities by TD-DFT calculations.

Clicks: 344
ID: 12563
2019
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Popular

Ranked #133 of 637 articles by views in The Science of the total environment

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 637 in total.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
While brown carbon is a strongly-light-absorbing type of organic aerosol that is capable of significant regional radiative forcing, it has been neglected from climate models, which results in differences between model predictions and measured data. This also results from uncertainty regarding the relationship between the chemical composition of brown carbon and its optical properties. Herein, here was utilized a time-dependent density functional theory (TD-DFT) approach to model the "real-world" absorption of thirty polycyclic aromatic hydrocarbons (PAHs) and twenty-five derivatives (ten nitro-PAHs and fifteen oxygenated-PAHs) present in the atmosphere over three Southern European cities (Porto, Florence and Athens). These data were corrected both for "real-world" experimental concentration of these molecules over these cities, and for their theoretical fluorescence yield. These results indicate that the absorption of the molecules more relevant for climate forcing are at ~330, ~360 and ~440 nm. Furthermore, the absorption is explained mainly by PAH and oxygenated-PAH molecules, while nitro-PAHs provide only negligible contributions. Porto should be the city to be most affected by radiative forcing induced by these molecules, while Florence and Athens appear to be similarly affected. Finally, these models also demonstrate that absorption at ~330 nm is explained by both PAH and oxygenated-PAH molecules, while absorption at ~360 and ~440 nm is only attributed to oxygenated-PAHs. More specifically, from the fifty-five studied molecules, only coronene (a PAH), 1,8-naphthalic anhydride, 6-H-benzo[cd]pyrene-6-one and 7H-benz[de]anthracence-7-one (three oxygenated-PAHs) provide relevant contributions to radiative forcing.
Reference Key
sousa2019modellingthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Sousa, João;Pinto da Silva, Luís;
Journal The Science of the total environment
Year 2019
DOI
S0048-9697(19)33831-8
URL
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.