Aerosol mass yields of selected biogenic volatile organic compounds - A theoretical study with nearly explicit gas-phase chemistry

Xavier, Carlton; Rusanen, Anton; Zhou, Putian; Dean, Chen; Pichelstorfer, Lukas; Roldin, Pontus; Boy, Michael

Aerosol mass yields of selected biogenic volatile organic compounds - A theoretical study with nearly explicit gas-phase chemistry

Mark

Xavier, Carlton ^LU ; Rusanen, Anton ; Zhou, Putian ^LU ; Dean, Chen ; Pichelstorfer, Lukas ^LU ; Roldin, Pontus ^LU and Boy, Michael ^LU (2019) In Atmospheric Chemistry and Physics 19(22). p.13741-13758

Abstract

In this study we modeled secondary organic aerosol (SOA) mass loadings from the oxidation (by O3, OH and NO3) of five representative biogenic volatile organic compounds (BVOCs): isoprene, endocyclic bond-containing monoterpenes (α-pinene and limonene), exocyclic double-bond compound (β-pinene) and a sesquiterpene (β-caryophyllene). The simulations were... (More)

In this study we modeled secondary organic aerosol (SOA) mass loadings from the oxidation (by O3, OH and NO3) of five representative biogenic volatile organic compounds (BVOCs): isoprene, endocyclic bond-containing monoterpenes (α-pinene and limonene), exocyclic double-bond compound (β-pinene) and a sesquiterpene (β-caryophyllene). The simulations were designed to replicate an idealized smog chamber and oxidative flow reactors (OFRs). The Master Chemical Mechanism (MCM) together with the peroxy radical autoxidation mechanism (PRAM) were used to simulate the gas-phase chemistry. The aim of this study was to compare the potency of MCM and MCM + PRAM in predicting SOA formation. SOA yields were in good agreement with experimental values for chamber simulations when MCM + PRAM was applied, while a stand-alone MCM underpredicted the SOA yields. Compared to experimental yields, the OFR simulations using MCM + PRAM yields were in good agreement for BVOCs oxidized by both O3 and OH. On the other hand, a stand-alone MCM underpredicted the SOA mass yields. SOA yields increased with decreasing temperatures and NO concentrations and vice versa. This highlights the limitations posed when using fixed SOA yields in a majority of global and regional models. Few compounds that play a crucial role (>95 % of mass load) in contributing to SOA mass increase (using MCM + PRAM) are identified. The results further emphasized that incorporating PRAM in conjunction with MCM does improve SOA mass yield estimation.

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Please use this url to cite or link to this publication: https://lup.lub.lu.se/record/07707277-8801-4bf5-8430-9dc539206c43

author

Xavier, Carlton ^LU ; Rusanen, Anton ; Zhou, Putian ^LU ; Dean, Chen ; Pichelstorfer, Lukas ^LU ; Roldin, Pontus ^LU and Boy, Michael ^LU

organization

publishing date

2019

type

Contribution to journal

publication status

published

subject

Meteorology and Atmospheric Sciences

in

Atmospheric Chemistry and Physics

volume

19

issue

22

pages

18 pages

publisher

Copernicus GmbH

external identifiers

scopus:85075132156

ISSN

1680-7316

DOI

10.5194/acp-19-13741-2019

project

Continental Biosphere Aerosol Cloud climate feedback loop during the Anthropocene

language

English

LU publication?

yes

id

07707277-8801-4bf5-8430-9dc539206c43

date added to LUP

2019-11-28 14:47:15

date last changed

2024-01-11 15:09:16

@article{07707277-8801-4bf5-8430-9dc539206c43,
  abstract     = {{<p/><p>In this study we modeled secondary organic aerosol (SOA) mass loadings from the oxidation (by &lt;span classCombining double low line"inline-formula"&gt;O3&lt;/span&gt;, OH and &lt;span classCombining double low line"inline-formula"&gt;NO3&lt;/span&gt;) of five representative biogenic volatile organic compounds (BVOCs): isoprene, endocyclic bond-containing monoterpenes (&lt;span classCombining double low line"inline-formula"&gt;<i>α</i>&lt;/span&gt;-pinene and limonene), exocyclic double-bond compound (&lt;span classCombining double low line"inline-formula"&gt;<i>β</i>&lt;/span&gt;-pinene) and a sesquiterpene (&lt;span classCombining double low line"inline-formula"&gt;<i>β</i>&lt;/span&gt;-caryophyllene). The simulations were designed to replicate an idealized smog chamber and oxidative flow reactors (OFRs). The Master Chemical Mechanism (MCM) together with the peroxy radical autoxidation mechanism (PRAM) were used to simulate the gas-phase chemistry. The aim of this study was to compare the potency of MCM and MCM&amp;thinsp;&lt;span classCombining double low line"inline-formula"&gt;+&lt;/span&gt;&amp;thinsp;PRAM in predicting SOA formation. SOA yields were in good agreement with experimental values for chamber simulations when MCM&amp;thinsp;&lt;span classCombining double low line"inline-formula"&gt;+&lt;/span&gt;&amp;thinsp;PRAM was applied, while a stand-alone MCM underpredicted the SOA yields. Compared to experimental yields, the OFR simulations using MCM&amp;thinsp;&lt;span classCombining double low line"inline-formula"&gt;+&lt;/span&gt;&amp;thinsp;PRAM yields were in good agreement for BVOCs oxidized by both &lt;span classCombining double low line"inline-formula"&gt;O3&lt;/span&gt; and OH. On the other hand, a stand-alone MCM underpredicted the SOA mass yields. SOA yields increased with decreasing temperatures and NO concentrations and vice versa. This highlights the limitations posed when using fixed SOA yields in a majority of global and regional models. Few compounds that play a crucial role (&lt;span classCombining double low line"inline-formula"&gt;&amp;gt;95&lt;/span&gt;&amp;thinsp;% of mass load) in contributing to SOA mass increase (using MCM&amp;thinsp;&lt;span classCombining double low line"inline-formula"&gt;+&lt;/span&gt;&amp;thinsp;PRAM) are identified. The results further emphasized that incorporating PRAM in conjunction with MCM does improve SOA mass yield estimation.</p>.}},
  author       = {{Xavier, Carlton and Rusanen, Anton and Zhou, Putian and Dean, Chen and Pichelstorfer, Lukas and Roldin, Pontus and Boy, Michael}},
  issn         = {{1680-7316}},
  language     = {{eng}},
  number       = {{22}},
  pages        = {{13741--13758}},
  publisher    = {{Copernicus GmbH}},
  series       = {{Atmospheric Chemistry and Physics}},
  title        = {{Aerosol mass yields of selected biogenic volatile organic compounds - A theoretical study with nearly explicit gas-phase chemistry}},
  url          = {{http://dx.doi.org/10.5194/acp-19-13741-2019}},
  doi          = {{10.5194/acp-19-13741-2019}},
  volume       = {{19}},
  year         = {{2019}},
}

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Aerosol mass yields of selected biogenic volatile organic compounds - A theoretical study with nearly explicit gas-phase chemistry