PhreeqcUsers Discussion Forum

Beginners => PHREEQC basics => Topic started by: Blaise.Mibeck on November 17, 2017, 04:20:39 PM

Title: Question about Solution Spread and Selected Output...
Post by: Blaise.Mibeck on November 17, 2017, 04:20:39 PM
I am really new to Phreeqc. I would like the concentration of an equilibrium phase for different solutions. I think I can use SOLUTION_SPREAD.

I have tried this:

SOLUTION_SPREAD
        Ca         Cl
  Mol/kgw    Mol/kgw
 0.0001157          0
    0.4742     0.9484
     1.001      2.002
      1.59       3.18
     2.253      4.505
     3.003      6.007
     3.861      7.723
     4.852      9.703
EQUILIBRIUM_PHASES 1-11
    Calcite   0 10
SELECTED_OUTPUT 1
    -file                 Test.sel
    -reset                false
    -solution             true
    -pH                   true
    -totals               Ca  Cl  H(0)  O(0)  C(-4)  Alkalinity  C
                          C(4)
    -molalities           CaCO3
END

but my results only show each solution initiallize followed by the result I want for the first solution:
        soln             pH             Ca             Cl           H(0)           O(0)          C(-4)     Alkalinity              C           C(4)        m_CaCO3   
           1              7     1.1570e-04     0.0000e+00     1.4158e-25     0.0000e+00     0.0000e+00     1.4664e-09     0.0000e+00     0.0000e+00     0.0000e+00   
           2              7     4.7420e-01     9.4840e-01     1.0204e-25     0.0000e+00     0.0000e+00     2.6979e-07     0.0000e+00     0.0000e+00     0.0000e+00   
           3              7     1.0010e+00     2.0020e+00     7.0914e-26     0.0000e+00     0.0000e+00     4.8462e-07     0.0000e+00     0.0000e+00     0.0000e+00   
           4              7     1.5900e+00     3.1800e+00     4.7210e-26     0.0000e+00     0.0000e+00     7.1334e-07     0.0000e+00     0.0000e+00     0.0000e+00   
           5              7     2.2530e+00     4.5050e+00     2.9866e-26     0.0000e+00     0.0000e+00     9.6827e-07     0.0000e+00     0.0000e+00     0.0000e+00   
           6              7     3.0030e+00     6.0070e+00     1.7786e-26     0.0000e+00     0.0000e+00     1.2578e-06     0.0000e+00     0.0000e+00     0.0000e+00   
           7              7     3.8610e+00     7.7230e+00     9.8329e-27     0.0000e+00     0.0000e+00     1.5920e-06     0.0000e+00     0.0000e+00     0.0000e+00   
           8              7     4.8520e+00     9.7030e+00     4.9600e-27     0.0000e+00     0.0000e+00     1.9807e-06     0.0000e+00     0.0000e+00     0.0000e+00   
           1        9.79308     2.0619e-04     0.0000e+00     7.4687e-15     0.0000e+00     4.3305e-29     1.8098e-04     9.0491e-05     9.0491e-05     5.5642e-06   

I would like have the output continue. How? is this not the correct way to do this?
Title: Re: Question about Solution Spread and Selected Output...
Post by: Sirwan on November 11, 2018, 10:47:05 PM
Hello everyone,

How can I use multiple solutions and apply equilibrium phases for calcite and get the result back for the pH of solutions in the selected output file?

I really appreciate your help,

Best, Sirwan Alimoradi

---

SOLUTION_SPREAD
     -units    mg/l
 Number       Na       K      Ca      Mg        Cl    S(6)     Alkalinity      Br    Temperature    Pressure                
      1    34510     173    6900     751     66960      70    40.48860654     317             70     162.770                    
      2    13250      72     330      48     21000      42    32.50290196      45            128     371.958                         
      3    10500      95    1640      15     18900      47    62.65507974      71            101     281.793                           
      4    25420     152    7930     106     53420      76     123.429898     220             93     236.813                            
      5    97800     377    6200     963    170000     116    212.6423362     196             96     334.475            

EQUILIBRIUM_PHASES 1
    Calcite   0

SELECTED_OUTPUT
   -file         TESTNoSrBaNOpH.txt
   -high_precision         false
   -reset         false
   -simulation         false
   -state         false
   -solution         true
   -distance         false
   -time          false
   -step         false
   -pH         true
   -pe         false
   -reaction         false
   -temperature         true
   -alkalinity         true
   -ionic_strength         false
END
Title: Re: Question about Solution Spread and Selected Output...
Post by: dlparkhurst on November 11, 2018, 11:13:31 PM
Related to the first post:

You can use RUN_CELLS to perform the sequence of calculations. I had some trouble with convergence of one of the initial solutions; hence the KNOBS definition. I am assuming you want the mole transfer of calcite (-equi calcite), rather than the concentration of CaCO3(aq) (-mol CaCO3).

Code: [Select]
KNOBS
-step 10
-pe 5
SOLUTION_SPREAD
    -units    mol/kgw
        Ca      Cl
 0.0001157       0
    0.4742 0.9484
     1.001   2.002
      1.59    3.18
     2.253   4.505
     3.003   6.007
     3.861   7.723
     4.852   9.703
END
EQUILIBRIUM_PHASES 1-11
    Calcite   0 0.1
END
RUN_CELLS
-cells 1-8
SELECTED_OUTPUT 1
    -file                 Test.sel
    -reset                false
    -solution             true
    -pH                   true
    -totals               Ca  Cl  H(0)  O(0)  C(-4)  Alkalinity  C
                          C(4)
    -equi                 Calcite
END