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  4. Inorganic chemistry calculations using HETV - A vectorized solver for the SO4 2--NO3 --NH4 + system based on the ISORROPIA algorithms
 
research article

Inorganic chemistry calculations using HETV - A vectorized solver for the SO4 2--NO3 --NH4 + system based on the ISORROPIA algorithms

Makar, P. A.
•
Bouchet, V. S.
•
Nenes, Athanasios  
2003
Atmospheric Environment

The reactions and corresponding system of equations for the inorganic SO4 2--NO3 --NH4 + system have been studied with a new heterogeneous partitioning code, HETV. The code is based on the algorithms of ISORROPIA (Nenes et al., Aquat. Geochem. 4 (1998) 123; Atmos. Environ. 33 (1999) 1553), but was constructed for maximum computational efficiency on a vector supercomputer using the "vectorization by gridpoint" technique (Jacobson and Turco, Atmos. Environ. 28 (1994) 273). The new code was tested on two common computer architectures (vector supercomputers and UNIX workstations). The new code requires 1/38-1/89 of the processing time of the original ISORROPIA code on the vector supercomputer and produces equivalent results. A rigorous testing procedure was employed to compare the results of the two codes for conditions encompassing the typical range of SO4 2-, NO3 - and NH4 + concentrations found in the ambient atmosphere. The procedure was instrumental in the creation of several improvements to the numerical methods for the solution of the system of equations. Both the improvements and the testing procedure are described in detail, and are recommended for future code development of this nature. © 2003 Elsevier Science Ltd. All rights reserved.

  • Details
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Type
research article
DOI
10.1016/S1352-2310%2803%2900074-8
Author(s)
Makar, P. A.
Bouchet, V. S.
Nenes, Athanasios  
Date Issued

2003

Publisher

Elsevier

Published in
Atmospheric Environment
Volume

37

Start page

2279

End page

2294

Subjects

Aerosol

•

Heterogeneous

•

Inorganic

•

Numerics

•

Particle

•

Algorithms

•

Computational methods

•

Computer architecture

•

Numerical methods

•

Supercomputers

•

UNIX

•

Vectors

•

Inorganic chemistry

•

Atmospheric chemistry

•

ammonia

•

nitrate

•

sulfate

•

atmospheric chemistry

•

nitrogen oxides

•

reaction kinetics

•

software

•

sulfate

•

accuracy

•

algorithm

•

article

•

atmosphere

•

calculation

•

computer program

•

concentration (parameters)

•

inorganic chemistry

•

intermethod comparison

•

priority journal

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LAPI  
Available on Infoscience
October 15, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/149090
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