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  4. Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models
 
research article

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Peng, Xing
•
Vasilakos, Petros
•
Nenes, Athanasios  
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August 6, 2019
Environmental Science & Technology

In this work, we utilize a rich set of simulated and ground-based observational data in Tianjin, China to examine and compare the differences in aerosol acidity and composition predicted by three popular thermodynamic equilibrium models: ISORROPIA II, the Extended Aerosol Inorganics Model vision IV (E-AIM IV), and the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients model (AIOMFAC). The species used to estimate aerosol acidity for both simulated and ambient data were NH4+, Na+, SO42-, NO3- , and Cl-. For simulated data, there is good agreement between ISORROPIA II and E-AIM IV predicted acidity in the forward and metastable mode, resulting from the hydrogen ion activity coefficient (gamma((H+)) and the molality (m((H+))) showing opposite trends. While almost all other inorganic species concentrations are found to be similar among the three models, such is not the case for the bisulfate ion (HSO4-), which is linked to m((H+)). We find that differences in predicted bisulfate between the three models primarily result from differences in the treatment of the HSO4- <--> H+ + SO42- reaction for highly acidic conditions. This difference in bisulfate is responsible for much of the difference in estimated pH for the ambient data (average pH of 3.5 for ISORROPIA II and 3.0 for E-AIM IV).

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Type
research article
DOI
10.1021/acs.est.9b00181
Web of Science ID

WOS:000480370600045

Author(s)
Peng, Xing
Vasilakos, Petros
Nenes, Athanasios  
Shi, Guoliang
Qian, Yu
Shi, Xurong
Xiao, Zhimei
Chen, Kui
Feng, Yinchang
Russell, Armistead G.
Date Issued

2019-08-06

Publisher

AMER CHEMICAL SOC

Published in
Environmental Science & Technology
Volume

53

Issue

15

Start page

8903

End page

8913

Subjects

Engineering, Environmental

•

Environmental Sciences

•

Engineering

•

Environmental Sciences & Ecology

•

fine-particle ph

•

equilibrium model

•

haze episodes

•

sulfuric-acid

•

multicomponent

•

mixtures

•

atmosphere

•

isorropia

•

ammonium

•

sulfate

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LAPI  
Available on Infoscience
August 25, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/160633
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