[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: PHREEQC question

You still need an estimate of the pe before the phase and si are entered.

         temp      25
         pH        7
         #pe        O2(g) -.7
         pe        10  O2(g) -.7
         redox     pe
         units     mmol/kgw
         density   1
         water    1 # kg

David Parkhurst (dlpark@xxxxxxxx)
U.S. Geological Survey
Box 25046, MS 413
Denver Federal Center
Denver, CO 80225

                      "Paul S Domski"                                                                              
                      <psdomski@xxxxxxxxx         To:      dlpark@xxxxxxxx                                         
                      eering.com>                 cc:                                                              
In-Reply-To: <OF7D219FB9.D4EAE6C5-ON85256AAF.0056EBF2@xxxxxxxxxxxxx>
                                                  Subject: PHREEQC question                                        
                      08/21/01 08:56 AM                                                                            

Hello Dr. Parkhurst-

Question about the pe setting in the solution keyword.  It seems like pe is
not accepting a phase name & SI as valid input.  I'm probably missing
something but for example, using O2(g) -0.7 as the pe input results in the
following (I'm using a Yucca mt database).  Seems the code only recognizes
the -.7 and not the need to equilibrate the solution with O2 at logPO2 -.7.
What am I missing?

Thanks for your input.
Paul Domski

   Input file: D:\ymp_2001\High_T\test.pqi
  Output file: D:\ymp_2001\High_T\test.pqo
Database file: C:\Program Files\USGS\PhreeqcI2.3\phq_ymp.dat

Reading data base.

Reading input data for simulation 1.

     DATABASE C:\Program Files\USGS\PhreeqcI2.3\phq_ymp.dat
         temp      25
         pH        7
         pe        O2(g) -.7
         redox     pe
         units     mmol/kgw
         density   1
         water    1 # kg
Beginning of initial solution calculations.

Initial solution 1.


     Elements           Molality       Moles

     Pure water

----------------------------Description of

                                       pH  =   7.000
                                       pe  =  -0.700
                        Activity of water  =   1.000
                           Ionic strength  =  1.006e-007
                       Mass of water (kg)  =  1.000e+000
                 Total alkalinity (eq/kg)  =  1.135e-009
                    Total carbon (mol/kg)  =  0.000e+000
                       Total CO2 (mol/kg)  =  0.000e+000
                      Temperature (deg C)  =  25.000
                  Electrical balance (eq)  = -1.135e-009
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.56
                               Iterations  =   0
                                  Total H  = 1.110174e+002
                                  Total O  = 5.550868e+001

----------------------------Distribution of

                                                Log       Log         Log
     Species            Molality    Activity  Molality  Activity     Gamma

     OH-              1.012e-007  1.012e-007    -6.995    -6.995    -0.000
     H+               1.001e-007  1.000e-007    -7.000    -7.000    -0.000
     H2O              5.551e+001  1.000e+000     0.000     0.000     0.000
H(0)            3.944e-016
     H2               1.972e-016  1.972e-016   -15.705   -15.705     0.000
O(0)            0.000e+000
     HO2-             0.000e+000  0.000e+000   -51.711   -51.711    -0.000
     O2               0.000e+000  0.000e+000   -60.803   -60.803     0.000


     Phase               SI log IAP  log KT

     H2(g)           -12.60  -12.60    0.00  H2
     H2O(g)           -1.59    0.00    1.59  H2O
     Ice              -0.14    0.00    0.14  H2O
     O2(g)           -57.90   25.20   83.10  O2

End of simulation.

Reading input data for simulation 2.

End of run.

Project Home Page
Complete Water Resources Division Software
USGS Home Page
Water Resources Division Home Page
NRP Home Page
Help Page
USGS Privacy Statement       

Please note that some U.S. Geological Survey (USGS) information accessed through this page may be preliminary in nature and presented prior to final review and approval by the Director of the USGS. This information is provided with the understanding that it is not guaranteed to be correct or complete and conclusions drawn from such information are the sole responsibility of the user.

Any use of trade, product, or firm names in this publication is for descriptive purposes only and does not imply endorsement by the U.S. Government. 

The URL of this page is: https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/mail/msg00298.html
Last modified: $Date: 2005-09-13 21:04:21 -0600 (Tue, 13 Sep 2005) $
Visitor number 3328 since Jan 22, 1998.