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Tailored reduced kinetic mechanisms for atmospheric chemistry modeling

Joelsson, L. M.T. LU ; Pichler, C. LU and Nilsson, E. J.K. LU (2019) In Atmospheric Environment 213. p.675-685
Abstract

Reduced chemical kinetic mechanisms are essential for atmospheric chemistry modeling where the use of explicit kinetic schemes is too computationally demanding. By tailoring mechanisms to specific cases, the size of the mechanism can be kept small, without significant loss of accuracy in predictions of selected species’ concentrations. In the present work, we present small kinetic mechanisms tailored to specific cases, using a novel method. The reduced mechanisms are generated by applying the method to several cases previously described in the literature and their performance in box model simulations are evaluated. The characteristics of the reduced mechanisms are examined. In addition, the method's sensitivity towards time scales,... (More)

Reduced chemical kinetic mechanisms are essential for atmospheric chemistry modeling where the use of explicit kinetic schemes is too computationally demanding. By tailoring mechanisms to specific cases, the size of the mechanism can be kept small, without significant loss of accuracy in predictions of selected species’ concentrations. In the present work, we present small kinetic mechanisms tailored to specific cases, using a novel method. The reduced mechanisms are generated by applying the method to several cases previously described in the literature and their performance in box model simulations are evaluated. The characteristics of the reduced mechanisms are examined. In addition, the method's sensitivity towards time scales, choice of trace gas species of interest, and NOx regime are investigated. The reduced mechanisms include 10%–30% of all the reactions in the relevant subset of the detailed chemical mechanism. Simulations with the reduced mechanisms typically yield no loss in accuracy of ozone concentration predictions and less than a 10% accuracy loss for the concentration predictions of nitrogen oxides for the cases over as long as five simulated days. Mechanisms generated to predict the concentrations of few species, over short time scales, in high NOx conditions, and with no isoprene, generally include fewer reactions than mechanisms generated to predict the concentrations of several species, over long time scales, in lowNOx, isoprene rich conditions.

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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Air pollution, Ant colony optimization, Box modeling, Reduced chemical kinetic mechanism
in
Atmospheric Environment
volume
213
pages
11 pages
publisher
Elsevier
external identifiers
  • scopus:85068475911
ISSN
1352-2310
DOI
10.1016/j.atmosenv.2019.06.048
language
English
LU publication?
yes
id
f19bb274-66cf-4b3f-9c2c-2c2ae5bfb405
date added to LUP
2019-07-16 09:23:30
date last changed
2020-01-13 02:13:52
@article{f19bb274-66cf-4b3f-9c2c-2c2ae5bfb405,
  abstract     = {<p>Reduced chemical kinetic mechanisms are essential for atmospheric chemistry modeling where the use of explicit kinetic schemes is too computationally demanding. By tailoring mechanisms to specific cases, the size of the mechanism can be kept small, without significant loss of accuracy in predictions of selected species’ concentrations. In the present work, we present small kinetic mechanisms tailored to specific cases, using a novel method. The reduced mechanisms are generated by applying the method to several cases previously described in the literature and their performance in box model simulations are evaluated. The characteristics of the reduced mechanisms are examined. In addition, the method's sensitivity towards time scales, choice of trace gas species of interest, and NO<sub>x</sub> regime are investigated. The reduced mechanisms include 10%–30% of all the reactions in the relevant subset of the detailed chemical mechanism. Simulations with the reduced mechanisms typically yield no loss in accuracy of ozone concentration predictions and less than a 10% accuracy loss for the concentration predictions of nitrogen oxides for the cases over as long as five simulated days. Mechanisms generated to predict the concentrations of few species, over short time scales, in high NO<sub>x</sub> conditions, and with no isoprene, generally include fewer reactions than mechanisms generated to predict the concentrations of several species, over long time scales, in lowNO<sub>x</sub>, isoprene rich conditions.</p>},
  author       = {Joelsson, L. M.T. and Pichler, C. and Nilsson, E. J.K.},
  issn         = {1352-2310},
  language     = {eng},
  month        = {09},
  pages        = {675--685},
  publisher    = {Elsevier},
  series       = {Atmospheric Environment},
  title        = {Tailored reduced kinetic mechanisms for atmospheric chemistry modeling},
  url          = {http://dx.doi.org/10.1016/j.atmosenv.2019.06.048},
  doi          = {10.1016/j.atmosenv.2019.06.048},
  volume       = {213},
  year         = {2019},
}