ISORROPIAII

A computationally efficient thermodynamic equilibrium model for K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosols

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Abstract

This study presents ISORROPIA II, a thermodynamic equilibrium model for the K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosol system. A comprehensive evaluation of its performance is conducted against water uptake measurements for laboratory aerosol and predictions of the SCAPE2 thermodynamic module over a wide range of atmospherically relevant conditions. The two models agree well, to within 13% for aerosol water content and total PM mass, 16% for aerosol nitrate and 6% for aerosol chloride and ammonium. Largest discrepancies were found under conditions of low RH, primarily from differences in the treatment of water uptake and solid state composition. In terms of computational speed, ISORROPIA II was more than an order of magnitude faster than SCAPE2, with robust and rapid convergence under all conditions. The addition of crustal species does not slow down the thermodynamic calculations (compared to the older ISORROPIA code) because of optimizations in the activity coefficient calculation algorithm. Based on its computational rigor and performance, ISORROPIA II appears to be a highly attractive alternative for use in large scale air quality and atmospheric transport models.

Original languageEnglish
Pages (from-to)4639-4659
Number of pages21
JournalAtmospheric Chemistry and Physics
Volume7
Issue number17
Publication statusPublished - 2007
Externally publishedYes

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thermodynamics
aerosol
water uptake
activity coefficient
atmospheric transport
air quality
ammonium
water content
chloride
nitrate
prediction
calculation

ASJC Scopus subject areas

  • Atmospheric Science

Cite this

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title = "ISORROPIAII: A computationally efficient thermodynamic equilibrium model for K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosols",
abstract = "This study presents ISORROPIA II, a thermodynamic equilibrium model for the K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosol system. A comprehensive evaluation of its performance is conducted against water uptake measurements for laboratory aerosol and predictions of the SCAPE2 thermodynamic module over a wide range of atmospherically relevant conditions. The two models agree well, to within 13{\%} for aerosol water content and total PM mass, 16{\%} for aerosol nitrate and 6{\%} for aerosol chloride and ammonium. Largest discrepancies were found under conditions of low RH, primarily from differences in the treatment of water uptake and solid state composition. In terms of computational speed, ISORROPIA II was more than an order of magnitude faster than SCAPE2, with robust and rapid convergence under all conditions. The addition of crustal species does not slow down the thermodynamic calculations (compared to the older ISORROPIA code) because of optimizations in the activity coefficient calculation algorithm. Based on its computational rigor and performance, ISORROPIA II appears to be a highly attractive alternative for use in large scale air quality and atmospheric transport models.",
author = "Christos Fountoukis and A. Nenes",
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N2 - This study presents ISORROPIA II, a thermodynamic equilibrium model for the K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosol system. A comprehensive evaluation of its performance is conducted against water uptake measurements for laboratory aerosol and predictions of the SCAPE2 thermodynamic module over a wide range of atmospherically relevant conditions. The two models agree well, to within 13% for aerosol water content and total PM mass, 16% for aerosol nitrate and 6% for aerosol chloride and ammonium. Largest discrepancies were found under conditions of low RH, primarily from differences in the treatment of water uptake and solid state composition. In terms of computational speed, ISORROPIA II was more than an order of magnitude faster than SCAPE2, with robust and rapid convergence under all conditions. The addition of crustal species does not slow down the thermodynamic calculations (compared to the older ISORROPIA code) because of optimizations in the activity coefficient calculation algorithm. Based on its computational rigor and performance, ISORROPIA II appears to be a highly attractive alternative for use in large scale air quality and atmospheric transport models.

AB - This study presents ISORROPIA II, a thermodynamic equilibrium model for the K+-Ca2+-Mg2+-NH4 +-Na+-SO4 2--NO3 --Cl--H2O aerosol system. A comprehensive evaluation of its performance is conducted against water uptake measurements for laboratory aerosol and predictions of the SCAPE2 thermodynamic module over a wide range of atmospherically relevant conditions. The two models agree well, to within 13% for aerosol water content and total PM mass, 16% for aerosol nitrate and 6% for aerosol chloride and ammonium. Largest discrepancies were found under conditions of low RH, primarily from differences in the treatment of water uptake and solid state composition. In terms of computational speed, ISORROPIA II was more than an order of magnitude faster than SCAPE2, with robust and rapid convergence under all conditions. The addition of crustal species does not slow down the thermodynamic calculations (compared to the older ISORROPIA code) because of optimizations in the activity coefficient calculation algorithm. Based on its computational rigor and performance, ISORROPIA II appears to be a highly attractive alternative for use in large scale air quality and atmospheric transport models.

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