ISORROPIA II

Overview

The ISORROPIA II package performs aerosol thermodynamical equilibrium. It partitions nitrate (HNO3 and NIT) and ammonia (NH3 and NH4) between the gas and aerosol phases. Inputs to the partitioning routine include temperature and RH. ISORROPIA II has significant benefits over previous implementations of ISORROPIA, especially for partitioning of nitrate and low RH.

Authors and collaborators:

• Thanos Nenes (Georgia Tech) -- Principal Investigator
• Havala O. T. Pye (Caltech)

Implementation notes

As of Jan 27, 2010, ISORROPIA II is currently being implemented into GEOS-Chem v8-02-05 (version in testing).

Code structure

The main-level Code directory has now been divided into several subdirectories:

GeosCore/    GEOS-Chem "core" routines
GeosTomas/   Parallel copies of GEOS-Chem routines that reference TOMAS
GeosUtil/    "Utility" modules (e.g. error_mod.f, file_mod.f, time_mod.f, etc.
Headers/     Header files (define.h, CMN_SIZE, CMN_DIAG, etc.)
ISOROPIA/    Directory where ISORROPIA II code resides   
KPP/         KPP solver directory structure
bin/         Directory where executables are placed
doc/         Directory where documentation is created
help/        Directory for GEOS-Chem Help Screen
lib/         Directory where library files are placed
mod/         Directory where module files are placed
obsolete/    Directory where obsolete versions of code are archived

ISORROPIA II consists of the following files:

Files in ISOROPIA/ subdirectory:
---------------------------------
Makefile            Makefile for ISORROPIA II code
isoropiaIIcode.f    Source code file with ISORROPIA II routines
isrpia.inc          ISOROPIA II header file with common blocks

Files in GeosCore/ subdirectory:
--------------------------------
isoropiaII_mod.f    "Interface" code between GEOS-Chem and ISORROPIA II

Additional Documentation

Havala Pye (havala@caltech.edu) wrote:

Documentation (including a user manual) for ISORROPIAII can be found on the ISORROPIA website: ISORROPIA

isoropiaIIcode.f is essentially ISOFWD.FOR and ISOCOM.FOR of the ISORROPIAII box model pasted together

For more information on ISORROPIAII, see

Fountoukis, C. and Nenes, A.: ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K+–Ca2+–Mg2+–NH4+–Na+–SO42−–NO3−–Cl−–H2O aerosols, Atmos. Chem. Phys., 7, 4639-4659, 2007. pdf

The implementation by Pye et al. 2009 JGR did not include Ca, K, or Mg since dust emissions were not used.

TBA ...

Validation

Text to be added

Outstanding issues

Aerosol pH (somewhat resolved)

Havala Pye (havala@caltech.edu) wrote:

At the GEOS-Chem User's meeting (2009) Becky Alexander and her student Eric noted that ISORROPIAII sometimes returns a negative H+ concentration. In my tests, the negative values occurred in N. India and Western Russia area during limited times of the year. A quick fix has been implemented. A condition I tracked down was returning a negative [H+] when solving the HSO4 = H + SO4 equilibrium (CALCHS4 in isorropiaIIcode.f) when the actual answer should have been ~1e-27 mol/m3. (I plugged the same input values into a spreadsheet and it returned the same negative answer so it seems like a numerical precision issue.) For my case study, it came down to subtracting two numbers of very similar value (first 8 digits the same) which resulted in a negative. I put in a fix to reset H+ to 1d-30 in CALCHS4 if it goes negative.