CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms

A new detailed aqueous phase mechanism named the Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) is proposed to describe the oxidation of water soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) which provide global rate constants t...

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Main Authors: C. Mouchel-Vallon, L. Deguillaume, A. Monod, H. Perroux, C. Rose, G. Ghigo, Y. Long, M. Leriche, B. Aumont, L. Patryl, P. Armand, N. Chaumerliac
Format: Article
Language:English
Published: Copernicus Publications 2017-03-01
Series:Geoscientific Model Development
Online Access:http://www.geosci-model-dev.net/10/1339/2017/gmd-10-1339-2017.pdf
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author C. Mouchel-Vallon
L. Deguillaume
A. Monod
H. Perroux
C. Rose
G. Ghigo
Y. Long
M. Leriche
B. Aumont
L. Patryl
P. Armand
N. Chaumerliac
author_facet C. Mouchel-Vallon
L. Deguillaume
A. Monod
H. Perroux
C. Rose
G. Ghigo
Y. Long
M. Leriche
B. Aumont
L. Patryl
P. Armand
N. Chaumerliac
author_sort C. Mouchel-Vallon
collection DOAJ
description A new detailed aqueous phase mechanism named the Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) is proposed to describe the oxidation of water soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) which provide global rate constants together with branching ratios for HO<sup>⋅</sup> abstraction and addition on atmospheric organic compounds. The GROMHE SAR allows the evaluation of Henry's law constants for undocumented organic compounds. This new aqueous phase mechanism is coupled with the MCM v3.3.1 gas phase mechanism through a mass transfer scheme between gas phase and aqueous phase. The resulting multiphase mechanism has then been implemented in a model based on the Dynamically Simple Model for Atmospheric Chemical Complexity (DSMACC) using the Kinetic PreProcessor (KPP) that can serve to analyze data from cloud chamber experiments and field campaigns. <br><br> The simulation of permanent cloud under low-NO<sub><i>x</i></sub> conditions describes the formation of oxidized monoacids and diacids in the aqueous phase as well as a significant influence on the gas phase chemistry and composition and shows that the aqueous phase reactivity leads to an efficient fragmentation and functionalization of organic compounds.
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spelling doaj.art-6f15e5aa5e9b4b63b5c3a10700b310972022-12-21T20:28:45ZengCopernicus PublicationsGeoscientific Model Development1991-959X1991-96032017-03-011031339136210.5194/gmd-10-1339-2017CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanismsC. Mouchel-Vallon0L. Deguillaume1A. Monod2H. Perroux3C. Rose4G. Ghigo5Y. Long6M. Leriche7B. Aumont8L. Patryl9P. Armand10N. Chaumerliac11Université Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceUniversité Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceAix Marseille Université, CNRS, LCE UMR 7376, 13331 Marseille, FranceUniversité Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceUniversité Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceDipartimento di Chimica, Universita di Torino, V. Giuria 7, 10125 Turin, ItalyUniversité Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceUniversité de Toulouse, UPS, CNRS, Laboratoire d'Aérologie, 31400 Toulouse, FranceLISA UMR CNRS 7583, Université Paris Est Créteil et Université Paris Diderot, Paris, FranceCEA, DAM, DIF, 91297 Arpajon, FranceCEA, DAM, DIF, 91297 Arpajon, FranceUniversité Clermont Auvergne, CNRS Laboratoire de Météorologie Physique, 63000 Clermont-Ferrand, FranceA new detailed aqueous phase mechanism named the Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) is proposed to describe the oxidation of water soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) which provide global rate constants together with branching ratios for HO<sup>⋅</sup> abstraction and addition on atmospheric organic compounds. The GROMHE SAR allows the evaluation of Henry's law constants for undocumented organic compounds. This new aqueous phase mechanism is coupled with the MCM v3.3.1 gas phase mechanism through a mass transfer scheme between gas phase and aqueous phase. The resulting multiphase mechanism has then been implemented in a model based on the Dynamically Simple Model for Atmospheric Chemical Complexity (DSMACC) using the Kinetic PreProcessor (KPP) that can serve to analyze data from cloud chamber experiments and field campaigns. <br><br> The simulation of permanent cloud under low-NO<sub><i>x</i></sub> conditions describes the formation of oxidized monoacids and diacids in the aqueous phase as well as a significant influence on the gas phase chemistry and composition and shows that the aqueous phase reactivity leads to an efficient fragmentation and functionalization of organic compounds.http://www.geosci-model-dev.net/10/1339/2017/gmd-10-1339-2017.pdf
spellingShingle C. Mouchel-Vallon
L. Deguillaume
A. Monod
H. Perroux
C. Rose
G. Ghigo
Y. Long
M. Leriche
B. Aumont
L. Patryl
P. Armand
N. Chaumerliac
CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
Geoscientific Model Development
title CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
title_full CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
title_fullStr CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
title_full_unstemmed CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
title_short CLEPS 1.0: A new protocol for cloud aqueous phase oxidation of VOC mechanisms
title_sort cleps 1 0 a new protocol for cloud aqueous phase oxidation of voc mechanisms
url http://www.geosci-model-dev.net/10/1339/2017/gmd-10-1339-2017.pdf
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