
Supplementary material for Metzger et al. (2012):
           New representation of water activity based on a single solute specific constant
           to parameterize the hygroscopic growth of aerosols in atmospheric models.

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cd supplement
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File ./test_vi.j
- unix script to calculate "vi" from a reference RHD
  - the script generates the fortran 90 program and print the vi data
File f90/test_vi_NaCl.f90
- example fortran 90 program, automatically generated with test_vi.j

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File ./test_Eq1_Kappa.j
- unix script to apply the "vi" method (using Eq.1) or the "kappa" method and 
  generate data presented in Metzger et al. (2012)
File f90/test_Eq1_NaCl_1um.f90
- example fortran 90 program(s), automatically generated with test_Eq1_Kappa.j

  - open and edit e.g. with emacs, nedit, bbedit, ...
    emacs test_Eq1_Kappa.j (similar for test_vi.j)
    1. set computer specific shell variables
    2. choose parameterization "Eq1" or "Kappa"
    3. choose compound "NH42SO4" or "NaCl"
    4. set dry diameter [micro m]
    5. execute script with unix command:
    ./test_Eq1_Kappa.j
  - the script generates the fortran 90 program which reads as input the E-AIM data from
    input/NaCl_E-AIM_inp.txt
    input/NH42SO4_E-AIM_inp.txt
  - and writes the output to:
    output/NaCl_E-AIM_out_1um.txt
    output/NaCl_Eq1_out_1um.txt
    output/NaCl_Kappa_out_1um.txt
    output/NH42SO4_E-AIM_out_1um.txt
    output/NH42SO4_Eq1_out_1um.txt
    output/NH42SO4_Kappa_out_1um.txt
  _ *Eq1_out_*_Sc* contains the critical supersaturations of E-AIM and Eq.1
  _ *Eq1_out_*_Sc* contains the critical supersaturations of E-AIM and Kappa
  - *E-AIM_out* contains the calculated E-AIM reference data (Ke, Dwet,etc)
  - *Eq1_out* contains the calculated data using Eq.1
  - *Kappa_out* contains the calculated data using Kappa
  - the data format for the *_out* files is:
    WRITE(OUNIT,'(I6,10E18.9)') 
    the variables are explained in the program 
    the data allow to reproduce the figures of Metzger et al. (2012)
  - the script generates a simple (example) gnuplot program,
    which can be used to generate the pdf plots:
    plots/test_Eq1_NaCl_1um.pdf
    plots/test_Kappa_NaCl_1um.pdf
  - to view all files generated during script execution, 
    comment out last command before exit (test_Eq1_Kappa.j).

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Data file (1) input/NaCl_E-AIM_inp.txt
Data file (2) input/NH42SO4_E-AIM_inp.txt

- water activity vs. solution molality calculated with the 
  online Aerosol Inorganics Model (AIM, Clegg et al., 1998a,b)
  The data of Rose et al. 2008 have been combined with E-AIM Model III 
  data using http://www.aim.env.uea.ac.uk/aim/model3/mod3rhw.php.

- (1) substance: NaCl
- (2) substance: (NH4)2SO4
- temperature: 298.15 K

- column 1: water activity (a_w)
- column 2: solution molality (mu_s)

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References:

Clegg, S. L., Brimblecombe, P., and Wexler, A. S.: A thermodynamic model of the system 
H+/NH4+/SO42-/NO3-/H2O at tropospheric temperatures, J. Phys. Chem. A, 102, 21372154, 1998a.

Clegg, S. L., Brimblecombe, P., and Wexler, A. S.: A thermodynamic model of the system 
H+/NH4+/Na+/SO42/NO3-/Cl-/H2O at 298.15K, J. Phys. Chem. A, 102, 21552171, 1998b.

Rose, D., Gunthe, S. S., Mikhailov, E., Frank, G. P., Dusek, U., Andreae, M.O., and Poschl, U.: 
Calibration and measurement uncertainties of a continuous-flow cloud condensation nuclei counter (DMT-CCNC): 
CCN activation of ammonium sulfate and sodium chloride aerosol particles in theory and experiment, 
Atmos. Chem. Phys., 8, 11531179, 2008 (www.atmos-chem-phys.net/8/1153/2008/)

S. Metzger, B. Steil, L. Xu, J. E. Penner, and J. Lelieveld: Atmos. Chem. Phys., 2012;
New representation of water activity based on a single solute specific constant
to parameterize the hygroscopic growth of aerosols in atmospheric models.
