PhreeqcUsers Discussion Forum

Conceptual Models => Design of conceptual models => Topic started by: AnnaJulIQ on April 07, 2021, 07:32:43 PM

Title: Speciation diagram error
Post by: AnnaJulIQ on April 07, 2021, 07:32:43 PM


Good morning, I have downloaded phreeplot, for the development of the Manganese speciation graph I have taken the example of Cd speciation. When I run the program I get the error attached in the Imangen, and with phreeplot nothing is plotted. I attach the file and the deed. I don't know what my mistake could be.

SPECIATION
 
  database                             C:\users\Juliana Marin\Desktop\MINTEQ.DAT
  calculationType                      species             # Mn speciation as a function of pH - log c vs pH
  calculationMethod                    1
  # calculate diagrams for this element
  mainSpecies                          Mn
  xmin                                 -13.0               # range of logH
  xmax                                 -6.0
  resolution                           100

PLOT
  plotTitle                            "log species concn vs pH(using logspeciesvsph.inc)"
  ytitle                               "Log concentration (mol/kgw)"
  labelSize                            1.7                 # controls the size of the key text
  pxmax                                13                  # sets upper limit on x-axis
  customXcolumn                        2                   # x-column is second column
  legendTextSize                       1.3                 # reduce the size of the legend (key) text
  extraText                            "extratextlogCdspeciation.dat"  # places the legend inside the plot

CHEMISTRY

include 'logspeciesvsph.inc'                               # contains the logic for outputting the expected x-axis, y-axis (log c) pairs expected by 'species' plot type

SOLUTION_SPECIES
K+ + H2O  =  KOH + H+
        log_k           -14.46
   
PHASES 1
Fix_H+
   H+ = H+
   log_k 0.0
KOH(s)
KOH = K+ + OH-
log_k 2.18
end

SOLUTION 1
    pH       4.5                                             # pH just for initial solution concentration
   WATER   9.27      #9.27 Kg of water in 10 kg of whey
end

USE solution 1
EQUILIBRIUM_PHASES 1
    Fix_H+  <x_axis>  NaOH 10
-force_equality true
     
Pyrolusite 0 4.79        #MnO2     "Mol"
Manganite  0 10.68       #MnOOH    "Mol"
KOH(s)     0 4.48        #KOH      "Mol"

END
Title: Re: Speciation diagram error
Post by: dlparkhurst on April 07, 2021, 08:27:07 PM
You cannot generate the lower pH values by adding NaOH. Example 8 gives a way to add either acid or base as necessary to generate the desired pH values.

You can use the following:

Code: [Select]
PHASES
NaCl
NaCl = Na+ + Cl-
log_k -20
end
EQUILIBRIUM_PHASES 1
    Fix_H+  <x_axis>  NaOH 10
-force_equality true
NaCl 0 10
Title: Re: Speciation diagram error
Post by: dlparkhurst on April 08, 2021, 01:47:05 AM
Your file does not produce that error for me. Perhaps I have an older version of PhreePlot. Make sure you are using the same file you posted, and then I would check with David Kinniburgh.
Title: Re: Speciation diagram error
Post by: dlparkhurst on April 08, 2021, 10:22:44 PM
Again, your ppi file runs with PhreePlot on my computer and makes the attached ps file. As described for the installation of PhreePlot, you need to install additional software to display postscript files.

The phr file is identical to the ppi file, and will not run with Phreeqc  alone because of the extra input for PhreePlot.

If the ppi file does not run on your computer with PhreePlot, I would contact david@phreeplot.org
Title: Re: Speciation diagram error
Post by: dlparkhurst on April 13, 2021, 12:31:35 AM
PhreePlot does not create a ppi.out file. It looks like you are trying to run an input file for PhreePlot in PHREEQC. Although some input is similar, input files for PhreePlot are different than input files for PHREEQC. Run .ppi files with PhreePlot; .pqi or .phr files with PHREEQC.

If this is not the problem. Please explain which files you used and which programs you ran to obtain the error that you have.

Title: Re: Speciation diagram error
Post by: dlparkhurst on April 13, 2021, 04:17:13 PM
They are not constant on the figure. Manganite is greater than pyrolusite at high pH and only pyrolusite is present at lower pH.
Title: Re: Speciation diagram error
Post by: dlparkhurst on April 13, 2021, 09:42:46 PM
Have you looked in the manual? David spent a lot of time writing it.