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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7298 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
Scott R Charlton 2013-01-08 01:57:51 +00:00
parent 011b03da36
commit 0ce73c598f
38 changed files with 7214 additions and 7085 deletions
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6
examples_pc/ex1.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex1
Input file: ..\examples\ex1
Output file: ex1.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -326,6 +326,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.022 Seconds.
End of Run after 0.521 Seconds.
-------------------------------

20
examples_pc/ex10.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex10
Input file: ..\examples\ex10
Output file: ex10.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -210,7 +210,7 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+001 9.960e+000 -3.990e-002
Total alkalinity (eq/kg) = 2.118e-002
Total CO2 (mol/kg) = 5.443e-002
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.693e-011
Electrical balance (eq) = 1.696e-011
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110200e+002
@ -225,7 +225,7 @@ CO2(g) -0.01 -1.48 -1.46 1.000e+001 9.960e+000 -3.990e-002
OH- 1.371e-008 1.159e-008 -7.863 -7.936 -0.073 -3.95
H2O 5.551e+001 9.989e-001 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -121.506 -121.503 0.003 32.22
CH4 0.000e+000 0.000e+000 -121.508 -121.505 0.003 32.22
C(4) 5.443e-002
CO2 3.326e-002 3.348e-002 -1.478 -1.475 0.003 30.26
HCO3- 1.989e-002 1.705e-002 -1.701 -1.768 -0.067 24.83
@ -237,10 +237,10 @@ Ca 1.059e-002
CaHCO3+ 1.272e-003 1.095e-003 -2.896 -2.961 -0.065 9.77
CaCO3 7.698e-006 7.750e-006 -5.114 -5.111 0.003 -14.60
CaOH+ 1.123e-009 9.562e-010 -8.949 -9.019 -0.070 (0)
H(0) 1.105e-039
H2 5.524e-040 5.561e-040 -39.258 -39.255 0.003 28.61
O(0) 2.672e-014
O2 1.336e-014 1.345e-014 -13.874 -13.871 0.003 30.40
H(0) 1.104e-039
H2 5.519e-040 5.556e-040 -39.258 -39.255 0.003 28.61
O(0) 2.677e-014
O2 1.339e-014 1.348e-014 -13.873 -13.870 0.003 30.40
------------------------------Saturation indices-------------------------------
@ -250,7 +250,7 @@ O(0) 2.672e-014
Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -118.66 -121.50 -2.84 CH4
CO2(g) -0.01 -1.48 -1.46 CO2 Pressure 1.0 atm, phi 0.995.
H2(g) -36.15 -39.25 -3.10 H2
H2(g) -36.15 -39.26 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -10.98 -13.87 -2.89 O2
@ -8413,6 +8413,6 @@ Misc 1: 4.8032e-003
Misc 2: 8.5786e-001
-------------------------------
End of Run after 0.511 Seconds.
End of Run after 1.352 Seconds.
-------------------------------

7
examples_pc/ex11.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex11
Input file: ..\examples\ex11
Output file: ex11.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -207,7 +207,8 @@ Reading input data for simulation 3.
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
SSQD for Cl after 2 Pore Volumes: 7.985703293728e-005 (mmol/L)^2
-------------------------------
End of Run after 5.332 Seconds.
End of Run after 6.718 Seconds.
-------------------------------

20
examples_pc/ex11trn.sel
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@ -60,19 +60,19 @@
58 6.674661295234e-004 1.158656441393e-003 5.325338704504e-004 4.210831831453e-026 1.462500000000e+000
59 6.042301758585e-004 1.165225432016e-003 5.957698241152e-004 2.111264373326e-024 1.487500000000e+000
60 5.410707042909e-004 1.170823053923e-003 6.589292956826e-004 9.153155082440e-023 1.512500000000e+000
61 4.799177066713e-004 1.175577598779e-003 7.200822933022e-004 3.514330819331e-021 1.537500000000e+000
61 4.799177066713e-004 1.175577598779e-003 7.200822933022e-004 3.514330819332e-021 1.537500000000e+000
62 4.221746364525e-004 1.179603706071e-003 7.778253635208e-004 1.207213311877e-019 1.562500000000e+000
63 3.687296865692e-004 1.183003078325e-003 8.312703134040e-004 3.694071117278e-018 1.587500000000e+000
63 3.687296865692e-004 1.183003078325e-003 8.312703134040e-004 3.694071117279e-018 1.587500000000e+000
64 3.200378094467e-004 1.185865350144e-003 8.799621905262e-004 1.035721708115e-016 1.612500000000e+000
65 2.762284431582e-004 1.188269047043e-003 9.237715568096e-004 2.657316464038e-015 1.637500000000e+000
66 2.371960440987e-004 1.190282583741e-003 9.628039557489e-004 6.272120644405e-014 1.662500000000e+000
67 2.026802660672e-004 1.191965263409e-003 9.973197310975e-004 1.404108201921e-012 1.687500000000e+000
68 1.723175379747e-004 1.193368249524e-003 1.027682402579e-003 2.970943171748e-011 1.712500000000e+000
69 1.456986526359e-004 1.194535490348e-003 1.054300174199e-003 5.865691823965e-010 1.737500000000e+000
66 2.371960440987e-004 1.190282583741e-003 9.628039557489e-004 6.272120644407e-014 1.662500000000e+000
67 2.026802660672e-004 1.191965263409e-003 9.973197310975e-004 1.404108201922e-012 1.687500000000e+000
68 1.723175379747e-004 1.193368249524e-003 1.027682402579e-003 2.970943171749e-011 1.712500000000e+000
69 1.456986526359e-004 1.194535490348e-003 1.054300174199e-003 5.865691823966e-010 1.737500000000e+000
70 1.223834694918e-004 1.195504582883e-003 1.077593516921e-003 1.150677987014e-008 1.762500000000e+000
71 1.019262303177e-004 1.196307568530e-003 1.097657241054e-003 2.082643003518e-007 1.787500000000e+000
71 1.019262303177e-004 1.196307568530e-003 1.097657241054e-003 2.082643003519e-007 1.787500000000e+000
72 8.381480436881e-005 1.196971656898e-003 1.109525476374e-003 3.329859614993e-006 1.812500000000e+000
73 6.668225222801e-005 1.197519877321e-003 1.024937206827e-003 5.419027046047e-005 1.837500000000e+000
73 6.668225222801e-005 1.197519877321e-003 1.024937206827e-003 5.419027046048e-005 1.837500000000e+000
74 5.053198367582e-005 1.197971659937e-003 7.350507107303e-004 2.072086527883e-004 1.862500000000e+000
75 3.879701357350e-005 1.198343349752e-003 5.356918142845e-004 3.127555860648e-004 1.887500000000e+000
76 3.007678322670e-005 1.198648658204e-003 4.021188008103e-004 3.839022079768e-004 1.912500000000e+000
@ -90,10 +90,10 @@
88 1.702259901847e-006 1.199892215323e-003 2.203774543333e-005 5.881299973322e-004 2.212500000000e+000
89 1.346733078473e-006 1.199913211686e-003 1.756522033457e-005 5.905440232933e-004 2.237500000000e+000
90 1.065752199178e-006 1.199930171882e-003 1.401446577099e-005 5.924598910148e-004 2.262500000000e+000
91 8.435890596762e-007 1.199943859609e-003 1.119149962938e-005 5.939824556554e-004 2.287500000000e+000
91 8.435890596762e-007 1.199943859609e-003 1.119149962938e-005 5.939824556553e-004 2.287500000000e+000
92 6.678659093891e-007 1.199954896813e-003 8.944331671077e-006 5.951939012097e-004 2.312500000000e+000
93 5.288312745244e-007 1.199963789378e-003 7.153523666312e-006 5.961588225295e-004 2.337500000000e+000
94 4.187957413792e-007 1.199970948301e-003 5.724978919781e-006 5.969281126694e-004 2.362500000000e+000
94 4.187957413792e-007 1.199970948301e-003 5.724978919780e-006 5.969281126694e-004 2.362500000000e+000
95 3.316912255868e-007 1.199976707113e-003 4.584400973310e-006 5.975419539005e-004 2.387500000000e+000
96 2.627259549300e-007 1.199981336185e-003 3.673012860394e-006 5.980321305923e-004 2.412500000000e+000
97 2.081138873747e-007 1.199985054462e-003 2.944235323438e-006 5.984238253946e-004 2.437500000000e+000

6
examples_pc/ex12.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex12
Input file: ..\examples\ex12
Output file: ex12.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -53,6 +53,6 @@ Reading input data for simulation 1.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
-------------------------------
End of Run after 2.118 Seconds.
End of Run after 2.971 Seconds.
-------------------------------

4
examples_pc/ex12.sel
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@ -99,11 +99,11 @@
11.5 2.716922549622e-006 2.697877246438e-006 2.399999730208e+001 2.462264894634e-002
11.8333 8.598959192629e-006 8.542946811720e-006 2.399999145699e+001 3.834165440468e-002
12.1667 2.611819663843e-005 2.596074261954e-005 2.399997403917e+001 5.868305693641e-002
12.5 7.608967015818e-005 7.566701713314e-005 2.399992433285e+001 8.822247450093e-002
12.5 7.608967015818e-005 7.566701713315e-005 2.399992433285e+001 8.822247450093e-002
12.8333 2.124941138159e-004 2.114118443699e-004 2.399978858795e+001 1.302558794728e-001
13.1667 5.685367828663e-004 5.658959578912e-004 2.399943410375e+001 1.888688939336e-001
13.5 1.456506511045e-003 1.450373186455e-003 2.399854962640e+001 2.689568433448e-001
13.8333 3.570772369452e-003 3.557230844912e-003 2.399644276858e+001 3.761696764497e-001
13.8333 3.570772369452e-003 3.557230844913e-003 2.399644276858e+001 3.761696764497e-001
14.1667 8.372702446682e-003 8.344318206136e-003 2.399165568100e+001 5.167554989985e-001
14.5 1.876668623423e-002 1.871028305844e-002 2.398128971588e+001 6.972801618689e-001
14.8333 4.018855158439e-002 4.008246068967e-002 2.395991753791e+001 9.242091443375e-001

10
examples_pc/ex12a.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex12a
Input file: ..\examples\ex12a
Output file: ex12a.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -165,7 +165,7 @@ WARNING: No dispersivities were read; disp = 0 assumed.
7.5000e+000 1.0547e-005 1.2626e-006 -3.9008e-008 -2.6645e-009
8.5000e+000 3.8231e-006 2.9867e-007 -2.2212e-009 -8.8983e-011
------------------------------
End of Run after 1.63 Seconds.
------------------------------
-------------------------------
End of Run after 2.401 Seconds.
-------------------------------

18
examples_pc/ex12a.sel
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@ -20,7 +20,7 @@
18.5 0.000000000000e+000 0.000000000000e+000 2.400000000010e+001 0.000000000000e+000
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.5 1.686181418415e+001 1.686133609177e+001 7.138663899863e+000 2.011377529320e+001 4.381717844656e-006 5.068336357409e-004
1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475935e-005 5.127073405408e-004
1.5 6.421492325960e+000 6.419558988179e+000 1.758044099842e+001 1.294968671941e+001 1.730376475936e-005 5.127073405408e-004
2.5 1.759908541854e+000 1.758534659752e+000 2.224146533045e+001 7.342808261286e+000 3.561257293500e-005 9.186006161718e-005
3.5 3.571924631562e-001 3.567054178236e-001 2.364329457694e+001 3.623408283675e+000 4.959925524517e-005 -3.682506955067e-005
4.5 5.490209781371e-002 5.479279662294e-002 2.394520720113e+001 1.538555967128e+000 5.006313596866e-005 -1.968447681294e-005
@ -104,22 +104,22 @@
19.5 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
19.8333 2.400000000000e+001 2.400000000000e+001 0.000000000000e+000 2.400000000000e+001
0.166667 2.173421305916e+001 2.173403386063e+001 2.265966136454e+000 2.269804666230e+001
0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541202e-008 3.998622946737e-005
0.5 1.732877230198e+001 1.732818349805e+001 6.671816494272e+000 2.011806700217e+001 9.000887541549e-008 3.998622946738e-005
0.833333 1.328083118787e+001 1.327977600372e+001 1.072022398539e+001 1.760855984592e+001
1.16667 9.764783869793e+000 9.763295612528e+000 1.423670437488e+001 1.521226338234e+001
1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503731e-006 5.706265747056e-005
1.5 6.876979954453e+000 6.875203671250e+000 1.712479631573e+001 1.296594983166e+001 1.040652503724e-006 5.706265747056e-005
1.83333 4.633445178532e+000 4.631592230606e+000 1.936840775691e+001 1.089878644678e+001
2.16667 2.983957613764e+000 2.982233846694e+000 2.101776614197e+001 9.031332911127e+000
2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640468e-005
2.5 1.835670035272e+000 1.834219344965e+000 2.216578064517e+001 7.375218041904e+000 3.202792317071e-006 1.617537640467e-005
2.83333 1.078309641703e+000 1.077193213963e+000 2.292280677774e+001 5.933464823754e+000
3.16667 6.047271172834e-001 6.039348411755e-001 2.339606515204e+001 4.701369003147e+000
3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898437e-006 -3.366526082222e-006
3.5 3.237687663205e-001 3.232468743552e-001 2.367675312023e+001 3.667790507022e+000 5.217031898444e-006 -3.366526082224e-006
3.83333 1.655091653734e-001 1.651883636707e-001 2.383481163211e+001 2.816693051599e+000
4.16667 8.080184009388e-002 8.061704167871e-002 2.391938295510e+001 2.128765894909e+000
4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374334e-006 -2.476867162060e-006
4.5 3.768529738011e-002 3.758518697206e-002 2.396241481061e+001 1.582979760722e+000 5.639342374335e-006 -2.476867162061e-006
4.83333 1.679748179371e-002 1.674633341452e-002 2.398325366481e+001 1.157961083142e+000
5.16667 7.158658672534e-003 7.133952388493e-003 2.399286604633e+001 8.331082803343e-001
5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090610e-006 -4.912290737112e-007
5.5 2.918406916536e-003 2.907101076095e-003 2.399709289802e+001 5.894142528778e-001 4.455972090611e-006 -4.912290737112e-007
5.83333 1.138704483513e-003 1.133794317456e-003 2.399886620505e+001 4.099953343101e-001
6.16667 4.254614091982e-004 4.234343197647e-004 2.399957656525e+001 2.803548753962e-001
6.5 1.523110828883e-004 1.515144734530e-004 2.399984848524e+001 1.884278508342e-001 2.697942284683e-006 -4.814123622780e-008
@ -128,7 +128,7 @@
7.5 5.436060934909e-006 5.399649329740e-006 2.399999460027e+001 5.153218578890e-002 1.262649987387e-006 -2.664487696983e-009
7.83333 1.649088195275e-006 1.637200838983e-006 2.399999836275e+001 3.231618817415e-002
8.16667 4.806358157844e-007 4.769214582981e-007 2.399999952305e+001 1.995341519396e-002
8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165131e-007 -8.898264271568e-011
8.5 1.346685590700e-007 1.335566666644e-007 2.399999986642e+001 1.218943044689e-002 2.986653165130e-007 -8.898264271568e-011
8.83333 3.634651793240e-008 3.602678686559e-008 2.399999996396e+001 7.477181954097e-003
9.16667 9.688299803978e-009 9.597459443197e-009 2.399999999040e+001 4.798414842272e-003
9.5 3.521245209155e-009 3.486097589011e-009 2.399999999651e+001 3.529705335038e-003
@ -147,7 +147,7 @@
13.8333 3.570725867122e-003 3.557184499311e-003 2.399644281492e+001 3.761678784761e-001
14.1667 8.372605102191e-003 8.344221149602e-003 2.399165577806e+001 5.167533414725e-001
14.5 1.876649314861e-002 1.871009046794e-002 2.398128990847e+001 6.972776485195e-001
14.8333 4.018818934234e-002 4.008209924102e-002 2.395991789936e+001 9.242063091054e-001
14.8333 4.018818934234e-002 4.008209924101e-002 2.395991789936e+001 9.242063091054e-001
15.1667 8.218523044497e-002 8.199665482203e-002 2.391800334337e+001 1.203349228726e+000
15.5 1.604251797020e-001 1.601089608817e-001 2.383989103684e+001 1.539188295216e+000
15.8333 2.987842293055e-001 2.982848391674e-001 2.370171515802e+001 1.934130436523e+000

6
examples_pc/ex13a.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex13a
Input file: ..\examples\ex13a
Output file: ex13a.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -331,6 +331,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end
END
-------------------------------
End of Run after 0.232 Seconds.
End of Run after 0.957 Seconds.
-------------------------------

6
examples_pc/ex13ac.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex13ac
Input file: ..\examples\ex13ac
Output file: ex13ac.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -842,6 +842,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end
END
-------------------------------
End of Run after 0.745 Seconds.
End of Run after 1.566 Seconds.
-------------------------------

6
examples_pc/ex13b.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex13b
Input file: ..\examples\ex13b
Output file: ex13b.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -451,6 +451,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end
END
-------------------------------
End of Run after 0.268 Seconds.
End of Run after 0.963 Seconds.
-------------------------------

6
examples_pc/ex13c.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex13c
Input file: ..\examples\ex13c
Output file: ex13c.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -771,6 +771,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end
END
-------------------------------
End of Run after 0.544 Seconds.
End of Run after 1.281 Seconds.
-------------------------------

16
examples_pc/ex14.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex14
Input file: ..\examples\ex14
Output file: ex14.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -219,7 +219,7 @@ Using pure phase assemblage 1.
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-001 1.020e-001 1.984e-003
Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003
Dolomite -0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003
-----------------------------Solution composition------------------------------
@ -246,7 +246,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+000 1.599e+000 -1.016e-003
Total alkalinity (eq/kg) = 3.939e-003
Total CO2 (mol/kg) = 4.008e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.935e-013
Electrical balance (eq) = -2.917e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 5
Total H = 1.110163e+002
@ -323,7 +323,7 @@ S(6) 4.725e-003
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -141.37 -144.21 -2.84 CH4
CO2(g) -1.96 -3.42 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
@ -1054,7 +1054,7 @@ End of simulation.
Reading input data for simulation 6.
------------------------------------
------------------------------
End of Run after 0.24 Seconds.
------------------------------
-------------------------------
End of Run after 1.012 Seconds.
-------------------------------

8
examples_pc/ex15.out
View File

@ -1,7 +1,6 @@
WARNING: Database file from DATABASE keyword is used; command line argument ignored.
Input file: ../examples/ex15
Input file: ..\examples\ex15
Output file: ex15.out
Database file: ex15.dat
Database file: ..\examples\ex15.dat
------------------
Reading data base.
@ -14,7 +13,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ex15.dat
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
@ -215,6 +213,6 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
shifts 110
END
--------------------------------
End of Run after 13.391 Seconds.
End of Run after 14.903 Seconds.
--------------------------------

10
examples_pc/ex15a.out
View File

@ -1,7 +1,6 @@
WARNING: Database file from DATABASE keyword is used; command line argument ignored.
Input file: ../examples/ex15a
Input file: ..\examples\ex15a
Output file: ex15a.out
Database file: ex15.dat
Database file: ..\examples\ex15.dat
------------------
Reading data base.
@ -14,7 +13,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ex15.dat
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
@ -111,7 +109,7 @@ Reading input data for simulation 1.
30 punch KIN("CoNta_sorption")/3.75e3
40 punch KIN("Biomass")
end
USER_GRAPH
USER_GRAPH Example 15A
-headings 10_cells: Co+2 CoNTA- HNTA-2 pH
-chart_title "Example 15"
-axis_titles "Time / hours" "umol / kgw" "pH"
@ -192,6 +190,6 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
shifts 110
END
--------------------------------
End of Run after 13.962 Seconds.
End of Run after 15.074 Seconds.
--------------------------------

10
examples_pc/ex15b.out
View File

@ -1,7 +1,6 @@
WARNING: Database file from DATABASE keyword is used; command line argument ignored.
Input file: ../examples/ex15b
Input file: ..\examples\ex15b
Output file: ex15b.out
Database file: ex15.dat
Database file: ..\examples\ex15.dat
------------------
Reading data base.
@ -14,7 +13,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ex15.dat
TITLE Example 15.--1D Transport: Kinetic Biodegradation, Cell Growth, and Sorption
***********
PLEASE NOTE: This problem requires database file ex15.dat!!
@ -126,7 +124,7 @@ Reading input data for simulation 1.
print_cells 10
print_frequency 5
warnings false
USER_GRAPH
USER_GRAPH Example 15B
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-headings 10_cells: Co+2 CoNTA- Biomass
@ -189,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
shifts 110
END
--------------------------------
End of Run after 13.938 Seconds.
End of Run after 15.023 Seconds.
--------------------------------

6
examples_pc/ex16.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex16
Input file: ..\examples\ex16
Output file: ex16.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -438,6 +438,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.045 Seconds.
End of Run after 0.589 Seconds.
-------------------------------

7
examples_pc/ex17.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex17
Input file: ..\examples\ex17
Output file: ex17.out
Database file: ../database/pitzer.dat
Database file: ..\database\pitzer.dat
------------------
Reading data base.
@ -19,7 +19,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ../database/pitzer.dat
TITLE Example 17.--Inverse modeling of Black Sea water evaporation
SOLUTION 1 Black Sea water
units mg/L
@ -355,6 +354,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.034 Seconds.
End of Run after 0.593 Seconds.
-------------------------------

113
examples_pc/ex17b.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex17b
Input file: ..\examples\ex17b
Output file: ex17b.out
Database file: ../database/pitzer.dat
Database file: ..\database\pitzer.dat
------------------
Reading data base.
@ -19,7 +19,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ../database/pitzer.dat
SOLUTION 1 Black Sea water
units mg/L
density 1.014
@ -820,7 +819,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.29 -4.51 -4.22 0.000e+000 0 0.000e+000
Bischofite -5.51 -1.05 4.46 0.000e+000 0 0.000e+000
CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.634e-005
Calcite 0.00 -8.41 -8.41 3.696e-004 3.974e-004 2.773e-005
Calcite -0.00 -8.41 -8.41 3.696e-004 3.974e-004 2.773e-005
Carnallite -6.93 -2.60 4.33 0.000e+000 0 0.000e+000
Epsomite -1.99 -3.87 -1.88 0.000e+000 0 0.000e+000
Glauberite -1.49 -6.74 -5.25 0.000e+000 0 0.000e+000
@ -908,7 +907,7 @@ S(6) 1.074e-001
Bloedite -3.64 -5.99 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.03 -13.91 -10.88 Mg(OH)2
Burkeite -9.80 -10.57 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3
Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -6.93 -2.60 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 1.16 -15.93 -17.08 CaMg(CO3)2
@ -1424,7 +1423,7 @@ Calcite 0.00 -8.41 -8.41 4.082e-004 4.086e-004 3.617e-007
Carnallite -4.72 -0.39 4.33 0.000e+000 0 0.000e+000
Epsomite -1.56 -3.44 -1.88 0.000e+000 0 0.000e+000
Glauberite -0.53 -5.78 -5.25 0.000e+000 0 0.000e+000
Gypsum 0.00 -4.58 -4.58 3.361e-003 4.268e-003 9.065e-004
Gypsum -0.00 -4.58 -4.58 3.361e-003 4.268e-003 9.065e-004
Halite -0.39 1.18 1.57 0.000e+000 0 0.000e+000
Hexahydrite -1.72 -3.35 -1.63 0.000e+000 0 0.000e+000
Kieserite -2.78 -2.90 -0.12 0.000e+000 0 0.000e+000
@ -1516,7 +1515,7 @@ S(6) 1.746e-001
Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O
Glaserite -4.84 -8.64 -3.80 NaK3(SO4)2
Glauberite -0.53 -5.78 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.59 -0.09 1.50 H2O
Halite -0.39 1.18 1.57 NaCl
Hexahydrite -1.72 -3.35 -1.63 MgSO4:6H2O
@ -1574,7 +1573,7 @@ Calcite 0.00 -8.41 -8.41 4.086e-004 4.004e-004 -8.136e-006
Carnallite -3.74 0.59 4.33 0.000e+000 0 0.000e+000
Epsomite -1.31 -3.19 -1.88 0.000e+000 0 0.000e+000
Glauberite -0.02 -5.27 -5.25 0.000e+000 0 0.000e+000
Gypsum -0.00 -4.58 -4.58 4.268e-003 4.966e-003 6.990e-004
Gypsum 0.00 -4.58 -4.58 4.268e-003 4.966e-003 6.990e-004
Halite 0.00 1.57 1.57 0.000e+000 2.327e-002 2.327e-002
Hexahydrite -1.42 -3.06 -1.63 0.000e+000 0 0.000e+000
Kieserite -2.28 -2.40 -0.12 0.000e+000 0 0.000e+000
@ -1608,7 +1607,7 @@ Polyhalite -2.40 -16.14 -13.74 0.000e+000 0 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39
Iterations = 24
Iterations = 20
Gamma iterations = 6
Osmotic coefficient = 1.37578
Density of water = 0.99706
@ -1666,7 +1665,7 @@ S(6) 2.291e-001
Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O
Glaserite -4.12 -7.92 -3.80 NaK3(SO4)2
Glauberite -0.02 -5.27 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.63 -0.13 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -1.42 -3.06 -1.63 MgSO4:6H2O
@ -1723,7 +1722,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 4.270e-006
Calcite 0.00 -8.41 -8.41 4.004e-004 3.970e-004 -3.400e-006
Carnallite -3.17 1.16 4.33 0.000e+000 0 0.000e+000
Epsomite -0.99 -2.87 -1.88 0.000e+000 0 0.000e+000
Glauberite 0.00 -5.25 -5.25 0.000e+000 2.034e-003 2.034e-003
Glauberite -0.00 -5.25 -5.25 0.000e+000 2.034e-003 2.034e-003
Gypsum 0.00 -4.58 -4.58 4.966e-003 3.182e-003 -1.784e-003
Halite 0.00 1.57 1.57 2.327e-002 1.303e-001 1.071e-001
Hexahydrite -1.10 -2.73 -1.63 0.000e+000 0 0.000e+000
@ -1758,7 +1757,7 @@ Polyhalite -1.50 -15.25 -13.74 0.000e+000 0 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.62
Iterations = 21
Iterations = 22
Gamma iterations = 6
Osmotic coefficient = 1.45089
Density of water = 0.99706
@ -1815,7 +1814,7 @@ S(6) 2.968e-001
Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O
Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.33 -7.13 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
@ -1873,8 +1872,8 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.288e-006
Calcite 0.00 -8.41 -8.41 3.970e-004 3.941e-004 -2.972e-006
Carnallite -2.94 1.39 4.33 0.000e+000 0 0.000e+000
Epsomite -0.87 -2.75 -1.88 0.000e+000 0 0.000e+000
Glauberite 0.00 -5.24 -5.25 2.034e-003 2.551e-003 5.174e-004
Gypsum 0.00 -4.58 -4.58 3.182e-003 2.724e-003 -4.587e-004
Glauberite -0.00 -5.25 -5.25 2.034e-003 2.551e-003 5.174e-004
Gypsum -0.00 -4.58 -4.58 3.182e-003 2.724e-003 -4.587e-004
Halite 0.00 1.57 1.57 1.303e-001 1.569e-001 2.656e-002
Hexahydrite -0.98 -2.61 -1.63 0.000e+000 0 0.000e+000
Kieserite -1.79 -1.91 -0.12 0.000e+000 0 0.000e+000
@ -1908,8 +1907,8 @@ Polyhalite -1.16 -14.91 -13.74 0.000e+000 0 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74
Iterations = 29
Gamma iterations = 7
Iterations = 21
Gamma iterations = 6
Osmotic coefficient = 1.49143
Density of water = 0.99706
Total H = 2.502346e+000
@ -1929,7 +1928,7 @@ Br 1.953e-002
C(4) 1.861e-003
MgCO3 1.120e-003 1.120e-003 -2.951 -2.951 0.000 -17.09
HCO3- 6.470e-004 9.142e-005 -3.189 -4.039 -0.850 42.20
CO3-2 9.058e-005 1.057e-007 -4.043 -6.976 -2.933 11.67
CO3-2 9.058e-005 1.057e-007 -4.043 -6.976 -2.933 11.66
CO2 3.434e-006 1.096e-005 -5.464 -4.960 0.504 30.26
Ca 7.656e-003
Ca+2 7.656e-003 3.713e-002 -2.116 -1.430 0.686 -13.38
@ -1965,8 +1964,8 @@ S(6) 3.303e-001
Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O
Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O
Glaserite -3.04 -6.85 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.64 -0.14 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
Hexahydrite -0.98 -2.61 -1.63 MgSO4:6H2O
@ -2023,7 +2022,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 1.506e-006
Calcite 0.00 -8.41 -8.41 3.941e-004 3.876e-004 -6.469e-006
Carnallite -2.64 1.69 4.33 0.000e+000 0 0.000e+000
Epsomite -0.71 -2.59 -1.88 0.000e+000 0 0.000e+000
Glauberite 0.00 -5.25 -5.25 2.551e-003 2.909e-003 3.576e-004
Glauberite 0.00 -5.24 -5.25 2.551e-003 2.909e-003 3.576e-004
Gypsum 0.00 -4.58 -4.58 2.724e-003 2.427e-003 -2.966e-004
Halite 0.00 1.57 1.57 1.569e-001 1.834e-001 2.651e-002
Hexahydrite -0.81 -2.45 -1.63 0.000e+000 0 0.000e+000
@ -2058,7 +2057,7 @@ Polyhalite -0.71 -14.45 -13.74 0.000e+000 0 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90
Iterations = 20
Iterations = 24
Gamma iterations = 6
Osmotic coefficient = 1.55543
Density of water = 0.99706
@ -2115,7 +2114,7 @@ S(6) 3.893e-001
Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O
Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.65 -0.15 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
@ -2358,8 +2357,8 @@ Polyhalite -0.11 -13.86 -13.74 0.000e+000 0 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11
Iterations = 33
Gamma iterations = 7
Iterations = 21
Gamma iterations = 6
Osmotic coefficient = 1.65552
Density of water = 0.99706
Total H = 1.551229e+000
@ -2508,7 +2507,7 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+000 1.399e-004 1.399e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17
Iterations = 25
Iterations = 20
Gamma iterations = 6
Osmotic coefficient = 1.68640
Density of water = 0.99706
@ -2623,7 +2622,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.995e-007
Calcite 0.00 -8.41 -8.41 3.681e-004 3.636e-004 -4.483e-006
Carnallite -2.14 2.19 4.33 0.000e+000 0 0.000e+000
Epsomite -0.40 -2.29 -1.88 0.000e+000 0 0.000e+000
Glauberite -0.00 -5.25 -5.25 2.592e-003 1.882e-003 -7.103e-004
Glauberite 0.00 -5.25 -5.25 2.592e-003 1.882e-003 -7.103e-004
Gypsum 0.00 -4.58 -4.58 2.540e-003 2.479e-003 -6.092e-005
Halite 0.00 1.57 1.57 2.128e-001 2.186e-001 5.797e-003
Hexahydrite -0.49 -2.12 -1.63 0.000e+000 0 0.000e+000
@ -2658,7 +2657,7 @@ Polyhalite 0.00 -13.74 -13.74 1.399e-004 5.319e-004 3.920e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 23
Iterations = 21
Gamma iterations = 6
Osmotic coefficient = 1.72044
Density of water = 0.99706
@ -2715,7 +2714,7 @@ S(6) 5.679e-001
Epsomite -0.40 -2.29 -1.88 MgSO4:7H2O
Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.31 -6.11 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
@ -2778,7 +2777,7 @@ Gypsum 0.00 -4.58 -4.58 2.479e-003 2.468e-003 -1.114e-005
Halite 0.00 1.57 1.57 2.186e-001 2.244e-001 5.779e-003
Hexahydrite -0.43 -2.06 -1.63 0.000e+000 0 0.000e+000
Kieserite -1.12 -1.24 -0.12 0.000e+000 0 0.000e+000
Polyhalite 0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004
Polyhalite -0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004
-----------------------------Solution composition------------------------------
@ -2798,7 +2797,7 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004
pH = 7.409 Charge balance
pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 571695
Density (g/cm3) = 1.25343
Density (g/cm3) = 1.25340
Volume (L) = 0.01295
Activity of water = 0.685
Ionic strength = 1.050e+001
@ -2808,7 +2807,7 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34
Iterations = 24
Iterations = 40
Gamma iterations = 6
Osmotic coefficient = 1.76136
Density of water = 0.99706
@ -2821,18 +2820,18 @@ Polyhalite 0.00 -13.74 -13.74 5.319e-004 9.017e-004 3.697e-004
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.526e-006 1.771e-007 -5.453 -6.752 -1.299 8.66
OH- 3.526e-006 1.771e-007 -5.453 -6.752 -1.299 8.67
H+ 2.251e-009 3.896e-008 -8.648 -7.409 1.238 0.00
H2O 5.551e+001 6.851e-001 1.744 -0.164 0.000 18.07
Br 3.916e-002
Br- 3.916e-002 4.965e-002 -1.407 -1.304 0.103 27.84
C(4) 6.582e-003
MgCO3 4.981e-003 4.981e-003 -2.303 -2.303 0.000 -17.09
HCO3- 1.091e-003 8.778e-005 -2.962 -4.057 -1.094 46.32
CO3-2 5.074e-004 1.031e-007 -3.295 -6.987 -3.692 14.15
HCO3- 1.091e-003 8.778e-005 -2.962 -4.057 -1.094 46.34
CO3-2 5.074e-004 1.031e-007 -3.295 -6.987 -3.692 14.16
CO2 2.798e-006 1.096e-005 -5.553 -4.960 0.593 30.26
Ca 4.028e-003
Ca+2 4.028e-003 3.805e-002 -2.395 -1.420 0.975 -12.58
Ca+2 4.028e-003 3.805e-002 -2.395 -1.420 0.975 -12.57
Cl 6.108e+000
Cl- 6.108e+000 4.471e+000 0.786 0.650 -0.136 20.64
K 2.808e-001
@ -2844,7 +2843,7 @@ Mg 2.417e+000
Na 2.459e+000
Na+ 2.459e+000 8.310e+000 0.391 0.920 0.529 2.60
S(6) 6.105e-001
SO4-2 6.105e-001 1.471e-003 -0.214 -2.832 -2.618 30.88
SO4-2 6.105e-001 1.471e-003 -0.214 -2.832 -2.618 30.89
HSO4- 6.253e-009 5.462e-009 -8.204 -8.263 -0.059 42.40
------------------------------Saturation indices-------------------------------
@ -2884,7 +2883,7 @@ S(6) 6.105e-001
Nesquehonite -0.56 -5.72 -5.17 MgCO3:3H2O
Pentahydrite -0.61 -1.90 -1.28 MgSO4:5H2O
Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.75 0.15 0.90 KCl
@ -2923,12 +2922,12 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.265e-007
Calcite 0.00 -8.41 -8.41 3.573e-004 3.523e-004 -5.004e-006
Carnallite -2.09 2.24 4.33 0.000e+000 0 0.000e+000
Epsomite -0.31 -2.19 -1.88 0.000e+000 0 0.000e+000
Glauberite -0.00 -5.25 -5.25 1.168e-003 7.331e-004 -4.345e-004
Glauberite 0.00 -5.25 -5.25 1.168e-003 7.331e-004 -4.345e-004
Gypsum 0.00 -4.58 -4.58 2.468e-003 2.493e-003 2.524e-005
Halite 0.00 1.57 1.57 2.244e-001 2.279e-001 3.459e-003
Hexahydrite -0.39 -2.02 -1.63 0.000e+000 0 0.000e+000
Kieserite -1.06 -1.19 -0.12 0.000e+000 0 0.000e+000
Polyhalite -0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004
Polyhalite 0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004
-----------------------------Solution composition------------------------------
@ -2959,7 +2958,7 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40
Iterations = 32
Gamma iterations = 6
Gamma iterations = 7
Osmotic coefficient = 1.79008
Density of water = 0.99706
Total H = 1.186825e+000
@ -2971,7 +2970,7 @@ Polyhalite -0.00 -13.74 -13.74 9.017e-004 1.111e-003 2.095e-004
MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.802e-006 1.758e-007 -5.420 -6.755 -1.335 8.86
OH- 3.802e-006 1.758e-007 -5.420 -6.755 -1.335 8.87
H+ 2.149e-009 3.904e-008 -8.668 -7.408 1.259 0.00
H2O 5.551e+001 6.811e-001 1.744 -0.167 0.000 18.07
Br 4.117e-002
@ -3015,7 +3014,7 @@ S(6) 6.423e-001
Epsomite -0.31 -2.19 -1.88 MgSO4:7H2O
Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.54 -6.34 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
@ -3034,7 +3033,7 @@ S(6) 6.423e-001
Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O
Pentahydrite -0.57 -1.85 -1.28 MgSO4:5H2O
Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.74 -14.93 -5.19 Ca(OH)2
Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.78 0.12 0.90 KCl
@ -3073,7 +3072,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 3.712e-007
Calcite 0.00 -8.41 -8.41 3.523e-004 3.460e-004 -6.314e-006
Carnallite -2.07 2.26 4.33 0.000e+000 0 0.000e+000
Epsomite -0.26 -2.14 -1.88 0.000e+000 0 0.000e+000
Glauberite 0.00 -5.24 -5.25 7.331e-004 2.896e-004 -4.435e-004
Glauberite 0.00 -5.25 -5.25 7.331e-004 2.896e-004 -4.435e-004
Gypsum 0.00 -4.58 -4.58 2.493e-003 2.549e-003 5.643e-005
Halite 0.00 1.57 1.57 2.279e-001 2.313e-001 3.455e-003
Hexahydrite -0.34 -1.97 -1.63 0.000e+000 0 0.000e+000
@ -3108,7 +3107,7 @@ Polyhalite 0.00 -13.74 -13.74 1.111e-003 1.310e-003 1.990e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46
Iterations = 28
Iterations = 29
Gamma iterations = 6
Osmotic coefficient = 1.82263
Density of water = 0.99706
@ -3165,7 +3164,7 @@ S(6) 6.806e-001
Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O
Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.65 -6.45 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2
Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.57 1.57 NaCl
@ -3194,6 +3193,8 @@ S(6) 6.806e-001
Reaction step 21.
x Na K Mg Ca Cl S
1.0421e+002 2.0679e+000 2.0788e-001 2.7708e+000 3.2956e-003 6.0991e+000 7.1233e-001
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
@ -3258,7 +3259,7 @@ Polyhalite 0.00 -13.74 -13.74 1.310e-003 1.483e-003 1.723e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.52
Iterations = 28
Iterations = 32
Gamma iterations = 6
Osmotic coefficient = 1.86189
Density of water = 0.99706
@ -3350,6 +3351,8 @@ WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
x Na K Mg Ca Cl S
1.0963e+002 1.9090e+000 1.9161e-001 2.9014e+000 3.1326e-003 6.1499e+000 7.2135e-001
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
@ -3384,7 +3387,7 @@ Gypsum 0.00 -4.58 -4.58 2.505e-003 5.543e-004 -1.951e-003
Halite 0.00 1.57 1.57 2.345e-001 2.370e-001 2.431e-003
Hexahydrite -0.26 -1.90 -1.63 0.000e+000 0 0.000e+000
Kieserite -0.88 -1.01 -0.12 0.000e+000 0 0.000e+000
Polyhalite -0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004
Polyhalite 0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004
-----------------------------Solution composition------------------------------
@ -3414,8 +3417,8 @@ Polyhalite -0.00 -13.74 -13.74 1.483e-003 1.606e-003 1.235e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59
Iterations = 16
Gamma iterations = 16
Iterations = 12
Gamma iterations = 12
Osmotic coefficient = 1.90536
Density of water = 0.99706
Total H = 1.012599e+000
@ -3490,7 +3493,7 @@ S(6) 7.214e-001
Nesquehonite -0.38 -5.54 -5.17 MgCO3:3H2O
Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O
Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.75 -14.94 -5.19 Ca(OH)2
Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.85 0.05 0.90 KCl
@ -3500,6 +3503,8 @@ S(6) 7.214e-001
Reaction step 23.
x Na K Mg Ca Cl S
1.1633e+002 1.7209e+000 1.7649e-001 3.0651e+000 2.8412e-003 6.2206e+000 7.3674e-001
Using solution 1. Black Sea water
Using pure phase assemblage 1.
Using reaction 1.
@ -3564,7 +3569,7 @@ Polyhalite 0.00 -13.74 -13.74 1.606e-003 1.721e-003 1.152e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66
Iterations = 36
Iterations = 41
Gamma iterations = 7
Osmotic coefficient = 1.96085
Density of water = 0.99706
@ -3657,6 +3662,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.538 Seconds.
End of Run after 1.377 Seconds.
-------------------------------

6
examples_pc/ex18.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex18
Input file: ..\examples\ex18
Output file: ex18.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -555,6 +555,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.103 Seconds.
End of Run after 0.657 Seconds.
-------------------------------

10
examples_pc/ex19.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex19
Input file: ..\examples\ex19
Output file: ex19.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -68,7 +68,7 @@ Reading input data for simulation 1.
-end
PRINT
reset false
------------------------------
End of Run after 0.03 Seconds.
------------------------------
-------------------------------
End of Run after 0.691 Seconds.
-------------------------------

150
examples_pc/ex19b.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex19b
Input file: ..\examples\ex19b
Output file: ex19b.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -22,7 +22,151 @@ Reading input data for simulation 1.
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
PRINT
reset false
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 0 Kd (L/kg) = 0 ug Cd/g in DL = 0
Excess meq Ca in DL = 0
Excess meq Cl in DL = 0
Surface charge = 0
Total Ca in/on organic matter = 0 CEC on OM = 0 %.
ug Cd/L = 1.1240e-001 ug Cd/g = 2.0660e-001 Kd (L/kg) = 1.8381e+003 ug Cd/g in DL = 8.5947e-004
Excess meq Ca in DL = 1.3249e-005
Excess meq Cl in DL = -1.8095e-006
Surface charge = -1.5062e-005
Total Ca in/on organic matter = 1.2741e-006 CEC on OM = Zero divide in BASIC line
70 print 'Total Ca in/on organic matter =', H_Ca, ' CEC on OM =' H_Ca*200/TOT("X"), '%.'.
Value set to zero.
0 %.
ug Cd/L = 4.1724e+000 ug Cd/g = 7.2867e+000 Kd (L/kg) = 1.7464e+003 ug Cd/g in DL = 3.1870e-002
Excess meq Ca in DL = 1.3232e-005
Excess meq Cl in DL = -1.8088e-006
Surface charge = -1.5045e-005
Total Ca in/on organic matter = 1.2674e-006 CEC on OM = 4.5507e+000 %.
ug Cd/L = 8.4928e+000 ug Cd/g = 1.4100e+001 Kd (L/kg) = 1.6602e+003 ug Cd/g in DL = 6.4803e-002
Excess meq Ca in DL = 1.3215e-005
Excess meq Cl in DL = -1.8082e-006
Surface charge = -1.5028e-005
Total Ca in/on organic matter = 1.2609e-006 CEC on OM = 4.5274e+000 %.
ug Cd/L = 1.3073e+001 ug Cd/g = 2.0647e+001 Kd (L/kg) = 1.5794e+003 ug Cd/g in DL = 9.9645e-002
Excess meq Ca in DL = 1.3197e-005
Excess meq Cl in DL = -1.8076e-006
Surface charge = -1.5010e-005
Total Ca in/on organic matter = 1.2547e-006 CEC on OM = 4.5051e+000 %.
ug Cd/L = 1.7910e+001 ug Cd/g = 2.6932e+001 Kd (L/kg) = 1.5037e+003 ug Cd/g in DL = 1.3636e-001
Excess meq Ca in DL = 1.3180e-005
Excess meq Cl in DL = -1.8069e-006
Surface charge = -1.4992e-005
Total Ca in/on organic matter = 1.2487e-006 CEC on OM = 4.4837e+000 %.
ug Cd/L = 2.2997e+001 ug Cd/g = 3.2959e+001 Kd (L/kg) = 1.4332e+003 ug Cd/g in DL = 1.7490e-001
Excess meq Ca in DL = 1.3162e-005
Excess meq Cl in DL = -1.8063e-006
Surface charge = -1.4974e-005
Total Ca in/on organic matter = 1.2430e-006 CEC on OM = 4.4632e+000 %.
ug Cd/L = 2.8328e+001 ug Cd/g = 3.8738e+001 Kd (L/kg) = 1.3675e+003 ug Cd/g in DL = 2.1520e-001
Excess meq Ca in DL = 1.3144e-005
Excess meq Cl in DL = -1.8056e-006
Surface charge = -1.4956e-005
Total Ca in/on organic matter = 1.2376e-006 CEC on OM = 4.4437e+000 %.
ug Cd/L = 3.3892e+001 ug Cd/g = 4.4277e+001 Kd (L/kg) = 1.3064e+003 ug Cd/g in DL = 2.5719e-001
Excess meq Ca in DL = 1.3125e-005
Excess meq Cl in DL = -1.8049e-006
Surface charge = -1.4938e-005
Total Ca in/on organic matter = 1.2324e-006 CEC on OM = 4.4250e+000 %.
ug Cd/L = 3.9679e+001 ug Cd/g = 4.9588e+001 Kd (L/kg) = 1.2497e+003 ug Cd/g in DL = 3.0076e-001
Excess meq Ca in DL = 1.3107e-005
Excess meq Cl in DL = -1.8042e-006
Surface charge = -1.4919e-005
Total Ca in/on organic matter = 1.2274e-006 CEC on OM = 4.4071e+000 %.
ug Cd/L = 4.5678e+001 ug Cd/g = 5.4682e+001 Kd (L/kg) = 1.1971e+003 ug Cd/g in DL = 3.4584e-001
Excess meq Ca in DL = 1.3089e-005
Excess meq Cl in DL = -1.8036e-006
Surface charge = -1.4901e-005
Total Ca in/on organic matter = 1.2226e-006 CEC on OM = 4.3899e+000 %.
ug Cd/L = 5.1877e+001 ug Cd/g = 5.9571e+001 Kd (L/kg) = 1.1483e+003 ug Cd/g in DL = 3.9233e-001
Excess meq Ca in DL = 1.3070e-005
Excess meq Cl in DL = -1.8029e-006
Surface charge = -1.4882e-005
Total Ca in/on organic matter = 1.2180e-006 CEC on OM = 4.3736e+000 %.
ug Cd/L = 5.8264e+001 ug Cd/g = 6.4268e+001 Kd (L/kg) = 1.1031e+003 ug Cd/g in DL = 4.4013e-001
Excess meq Ca in DL = 1.3052e-005
Excess meq Cl in DL = -1.8022e-006
Surface charge = -1.4864e-005
Total Ca in/on organic matter = 1.2137e-006 CEC on OM = 4.3578e+000 %.
ug Cd/L = 6.4826e+001 ug Cd/g = 6.8784e+001 Kd (L/kg) = 1.0611e+003 ug Cd/g in DL = 4.8915e-001
Excess meq Ca in DL = 1.3033e-005
Excess meq Cl in DL = -1.8015e-006
Surface charge = -1.4845e-005
Total Ca in/on organic matter = 1.2095e-006 CEC on OM = 4.3428e+000 %.
ug Cd/L = 7.1553e+001 ug Cd/g = 7.3133e+001 Kd (L/kg) = 1.0221e+003 ug Cd/g in DL = 5.3930e-001
Excess meq Ca in DL = 1.3015e-005
Excess meq Cl in DL = -1.8008e-006
Surface charge = -1.4827e-005
Total Ca in/on organic matter = 1.2054e-006 CEC on OM = 4.3283e+000 %.
ug Cd/L = 7.8434e+001 ug Cd/g = 7.7323e+001 Kd (L/kg) = 9.8584e+002 ug Cd/g in DL = 5.9050e-001
Excess meq Ca in DL = 1.2996e-005
Excess meq Cl in DL = -1.8001e-006
Surface charge = -1.4809e-005
Total Ca in/on organic matter = 1.2016e-006 CEC on OM = 4.3144e+000 %.
ug Cd/L = 8.5458e+001 ug Cd/g = 8.1368e+001 Kd (L/kg) = 9.5214e+002 ug Cd/g in DL = 6.4265e-001
Excess meq Ca in DL = 1.2978e-005
Excess meq Cl in DL = -1.7994e-006
Surface charge = -1.4790e-005
Total Ca in/on organic matter = 1.1978e-006 CEC on OM = 4.3010e+000 %.
ug Cd/L = 9.2615e+001 ug Cd/g = 8.5276e+001 Kd (L/kg) = 9.2076e+002 ug Cd/g in DL = 6.9570e-001
Excess meq Ca in DL = 1.2960e-005
Excess meq Cl in DL = -1.7987e-006
Surface charge = -1.4772e-005
Total Ca in/on organic matter = 1.1942e-006 CEC on OM = 4.2881e+000 %.
ug Cd/L = 9.9896e+001 ug Cd/g = 8.9056e+001 Kd (L/kg) = 8.9149e+002 ug Cd/g in DL = 7.4956e-001
Excess meq Ca in DL = 1.2942e-005
Excess meq Cl in DL = -1.7981e-006
Surface charge = -1.4754e-005
Total Ca in/on organic matter = 1.1908e-006 CEC on OM = 4.2756e+000 %.
ug Cd/L = 1.0729e+002 ug Cd/g = 9.2718e+001 Kd (L/kg) = 8.6416e+002 ug Cd/g in DL = 8.0418e-001
Excess meq Ca in DL = 1.2924e-005
Excess meq Cl in DL = -1.7974e-006
Surface charge = -1.4736e-005
Total Ca in/on organic matter = 1.1874e-006 CEC on OM = 4.2636e+000 %.
ug Cd/L = 1.1480e+002 ug Cd/g = 9.6270e+001 Kd (L/kg) = 8.3860e+002 ug Cd/g in DL = 8.5949e-001
Excess meq Ca in DL = 1.2906e-005
Excess meq Cl in DL = -1.7967e-006
Surface charge = -1.4719e-005
Total Ca in/on organic matter = 1.1842e-006 CEC on OM = 4.2519e+000 %.
ug Cd/L = 1.2240e+002 ug Cd/g = 9.9718e+001 Kd (L/kg) = 8.1466e+002 ug Cd/g in DL = 9.1543e-001
Excess meq Ca in DL = 1.2888e-005
Excess meq Cl in DL = -1.7960e-006
Surface charge = -1.4701e-005
Total Ca in/on organic matter = 1.1810e-006 CEC on OM = 4.2406e+000 %.
-------------------------------
End of Run after 0.104 Seconds.
End of Run after 0.876 Seconds.
-------------------------------

564
examples_pc/ex2.out
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File diff suppressed because it is too large Load Diff

66
examples_pc/ex2.sel
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06615 10.7441 25.000 -0.3030 0.0000
1 react 1 -99 0 2 7.05248 10.6752 26.000 -0.2923 0.0000
1 react 1 -99 0 3 7.03891 10.6069 27.000 -0.2815 0.0000
1 react 1 -99 0 4 7.02545 10.5398 28.000 -0.2709 0.0000
1 react 1 -99 0 1 7.06615 10.7445 25.000 -0.3030 0.0000
1 react 1 -99 0 2 7.05248 10.6757 26.000 -0.2923 0.0000
1 react 1 -99 0 3 7.03891 10.6072 27.000 -0.2815 0.0000
1 react 1 -99 0 4 7.02545 10.5399 28.000 -0.2709 0.0000
1 react 1 -99 0 5 7.0121 10.4711 29.000 -0.2602 0.0000
1 react 1 -99 0 6 6.99887 10.4041 30.000 -0.2496 0.0000
1 react 1 -99 0 7 6.98575 10.3374 31.000 -0.2391 0.0000
1 react 1 -99 0 8 6.97276 10.2718 32.000 -0.2286 0.0000
1 react 1 -99 0 9 6.95989 10.2054 33.000 -0.2181 0.0000
1 react 1 -99 0 10 6.94715 10.1396 34.000 -0.2076 0.0000
1 react 1 -99 0 11 6.93455 -2.77702 35.000 -0.1972 0.0000
1 react 1 -99 0 12 6.92207 10.0099 36.000 -0.1868 0.0000
1 react 1 -99 0 13 6.90973 9.97673 37.000 -0.1765 0.0000
1 react 1 -99 0 14 6.89753 9.88084 38.000 -0.1662 0.0000
1 react 1 -99 0 15 6.88547 9.81793 39.000 -0.1559 0.0000
1 react 1 -99 0 7 6.98575 10.3372 31.000 -0.2391 0.0000
1 react 1 -99 0 8 6.97276 10.2716 32.000 -0.2286 0.0000
1 react 1 -99 0 9 6.95989 10.2057 33.000 -0.2181 0.0000
1 react 1 -99 0 10 6.94715 10.1395 34.000 -0.2076 0.0000
1 react 1 -99 0 11 6.93455 -2.37498 35.000 -0.1972 0.0000
1 react 1 -99 0 12 6.92207 10.0097 36.000 -0.1868 0.0000
1 react 1 -99 0 13 6.90973 9.97671 37.000 -0.1765 0.0000
1 react 1 -99 0 14 6.89753 9.88097 38.000 -0.1662 0.0000
1 react 1 -99 0 15 6.88547 9.81716 39.000 -0.1559 0.0000
1 react 1 -99 0 16 6.87354 9.75364 40.000 -0.1457 0.0000
1 react 1 -99 0 17 6.86176 9.69111 41.000 -0.1355 0.0000
1 react 1 -99 0 18 6.85012 9.62835 42.000 -0.1254 0.0000
1 react 1 -99 0 17 6.86176 9.69064 41.000 -0.1355 0.0000
1 react 1 -99 0 18 6.85012 9.6285 42.000 -0.1254 0.0000
1 react 1 -99 0 19 6.83862 9.56563 43.000 -0.1152 0.0000
1 react 1 -99 0 20 6.82726 9.50396 44.000 -0.1052 0.0000
1 react 1 -99 0 21 6.81604 9.44197 45.000 -0.0951 0.0000
1 react 1 -99 0 22 6.80497 9.38022 46.000 -0.0851 0.0000
1 react 1 -99 0 21 6.81604 9.4425 45.000 -0.0951 0.0000
1 react 1 -99 0 22 6.80497 9.38156 46.000 -0.0851 0.0000
1 react 1 -99 0 23 6.79404 9.31794 47.000 -0.0751 0.0000
1 react 1 -99 0 24 6.78325 9.25824 48.000 -0.0651 0.0000
1 react 1 -99 0 25 6.77261 9.22712 49.000 -0.0552 0.0000
1 react 1 -99 0 26 6.76211 9.13637 50.000 -0.0453 0.0000
1 react 1 -99 0 25 6.77261 9.22701 49.000 -0.0552 0.0000
1 react 1 -99 0 26 6.76211 9.13633 50.000 -0.0453 0.0000
1 react 1 -99 0 27 6.75175 9.0763 51.000 -0.0355 0.0000
1 react 1 -99 0 28 6.74153 9.01662 52.000 -0.0257 0.0000
1 react 1 -99 0 29 6.73146 8.95898 53.000 -0.0159 0.0000
1 react 1 -99 0 30 6.72153 -1.62142 54.000 -0.0061 0.0000
1 react 1 -99 0 31 6.71125 8.79 55.000 0.0000 -0.0036
1 react 1 -99 0 32 6.70039 8.79401 56.000 0.0000 -0.0133
1 react 1 -99 0 28 6.74153 9.01851 52.000 -0.0257 0.0000
1 react 1 -99 0 29 6.73146 8.95914 53.000 -0.0159 0.0000
1 react 1 -99 0 30 6.72153 -1.62782 54.000 -0.0061 0.0000
1 react 1 -99 0 31 6.71125 8.78989 55.000 0.0000 -0.0036
1 react 1 -99 0 32 6.70039 8.79381 56.000 0.0000 -0.0133
1 react 1 -99 0 33 6.68965 8.71903 57.000 0.0000 -0.0229
1 react 1 -99 0 34 6.67903 8.66218 58.000 0.0000 -0.0325
1 react 1 -99 0 34 6.67903 8.66211 58.000 0.0000 -0.0325
1 react 1 -99 0 35 6.66853 8.60569 59.000 0.0000 -0.0421
1 react 1 -99 0 36 6.65815 8.54994 60.000 0.0000 -0.0517
1 react 1 -99 0 37 6.64789 8.49384 61.000 0.0000 -0.0612
1 react 1 -99 0 37 6.64789 8.49391 61.000 0.0000 -0.0612
1 react 1 -99 0 38 6.63774 8.43798 62.000 0.0000 -0.0707
1 react 1 -99 0 39 6.62771 8.38274 63.000 0.0000 -0.0802
1 react 1 -99 0 40 6.6178 8.32723 64.000 0.0000 -0.0896
1 react 1 -99 0 40 6.6178 8.3275 64.000 0.0000 -0.0896
1 react 1 -99 0 41 6.608 8.273 65.000 0.0000 -0.0990
1 react 1 -99 0 42 6.59833 8.21862 66.000 0.0000 -0.1084
1 react 1 -99 0 43 6.58876 8.16388 67.000 0.0000 -0.1177
1 react 1 -99 0 44 6.57931 8.1099 68.000 0.0000 -0.1270
1 react 1 -99 0 45 6.56998 8.05662 69.000 0.0000 -0.1363
1 react 1 -99 0 46 6.56075 8.00261 70.000 0.0000 -0.1456
1 react 1 -99 0 47 6.55165 7.9484 71.000 0.0000 -0.1548
1 react 1 -99 0 48 6.54265 7.89532 72.000 0.0000 -0.1640
1 react 1 -99 0 44 6.57931 8.10967 68.000 0.0000 -0.1270
1 react 1 -99 0 45 6.56998 8.05673 69.000 0.0000 -0.1363
1 react 1 -99 0 46 6.56075 8.00303 70.000 0.0000 -0.1456
1 react 1 -99 0 47 6.55165 7.94821 71.000 0.0000 -0.1548
1 react 1 -99 0 48 6.54265 7.89515 72.000 0.0000 -0.1640
1 react 1 -99 0 49 6.53376 7.8425 73.000 0.0000 -0.1732
1 react 1 -99 0 50 6.52499 7.82051 74.000 0.0000 -0.1823
1 react 1 -99 0 50 6.52499 7.82056 74.000 0.0000 -0.1823
1 react 1 -99 0 51 6.51633 7.76344 75.000 0.0000 -0.1914

91
examples_pc/ex20a.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex20a
Input file: ..\examples\ex20a
Output file: ex20a.out
Database file: ../database/iso.dat
Database file: ..\database\iso.dat
------------------
Reading data base.
@ -26,7 +26,6 @@ Reading data base.
Reading input data for simulation 1.
------------------------------------
DATABASE ../database/iso.dat
TITLE Example 20A.--Calculate carbonate solid solution
PRINT
censor_species 1e-006
@ -216,7 +215,7 @@ Calcite 2.54e-007
Isotope Ratio Ratio Input Units
R(D) 1.55760e-004 0 permil
R(D) 1.55760e-004 2.2204e-013 permil
R(18O) 2.00520e-003 -3.9446e-007 permil
R(13C) 1.11802e-002 -0.00026756 permil
R(D) H2O(l) 1.55760e-004 1.138e-005 permil
@ -248,15 +247,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -3.3307e-012 0
Alpha D H2(aq)/H2O(l) 1 -7.4385e-012 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.254e-009 0
Alpha 18O HCO3-/H2O(l) 1 -8.8818e-013 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-012 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.567e-009 0
Alpha 18O CO3-2/H2O(l) 1 -1.5682e-009 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7474e-009 0
Alpha 13C CH4(aq)/CO2(aq) 1 -1.6542e-011 0
Alpha D CH4(aq)/H2O(l) 1 -3.7309e-009 0
Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-012 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
@ -274,7 +273,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
----------------------------Description of solution----------------------------
pH = 8.199 Charge balance
pe = -2.408 Adjusted to redox equilibrium
pe = -2.404 Adjusted to redox equilibrium
Activity of water = 0.998
Ionic strength = 2.301e-003
Mass of water (kg) = 9.968e-001
@ -283,7 +282,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (deg C) = 25.00
Electrical balance (eq) = 1.667e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 44
Iterations = 34
Total H = 1.109971e+002
Total O = 5.540110e+001
@ -295,9 +294,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
OH- 1.661e-006 1.575e-006 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-009 6.328e-009 -8.177 -8.199 -0.021 (0)
H2O 5.556e+001 9.977e-001 1.745 -0.001 0.000 18.07
C(-4) 3.109e-027
CH4 3.107e-027 3.109e-027 -26.508 -26.507 0.000 (0)
CH3D 1.936e-030 1.937e-030 -29.713 -29.713 0.000 (0)
C(-4) 2.841e-027
CH4 2.839e-027 2.841e-027 -26.547 -26.547 0.000 (0)
CH3D 1.769e-030 1.770e-030 -29.752 -29.752 0.000 (0)
C(4) 1.984e-003
HCO3- 1.916e-003 1.817e-003 -2.718 -2.741 -0.023 (0)
CO2 2.597e-005 2.598e-005 -4.586 -4.585 0.000 (0)
@ -335,17 +334,17 @@ Ca 3.098e-004
CaHCO[18O]O+ 1.186e-008 1.126e-008 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-010 8.750e-010 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-010 3.674e-010 -9.435 -9.435 0.000 (0)
D(0) 5.818e-019
HD 5.817e-019 5.820e-019 -18.235 -18.235 0.000 (0)
D2 4.530e-023 4.533e-023 -22.344 -22.344 0.000 (0)
D(0) 5.688e-019
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
D2 4.429e-023 4.431e-023 -22.354 -22.353 0.000 (0)
D(1) 1.734e-002
HDO 1.731e-002 3.108e-004 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-005 6.233e-007 -4.460 -6.205 -1.746 (0)
D2O 1.348e-006 2.421e-008 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-007 2.831e-007 -6.525 -6.548 -0.023 (0)
H(0) 3.736e-015
H2 1.867e-015 1.868e-015 -14.729 -14.729 0.000 (0)
HD 5.817e-019 5.820e-019 -18.235 -18.235 0.000 (0)
H(0) 3.652e-015
H2 1.826e-015 1.827e-015 -14.739 -14.738 0.000 (0)
HD 5.687e-019 5.690e-019 -18.245 -18.245 0.000 (0)
Na 1.385e-003
Na+ 1.383e-003 1.312e-003 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-006 1.341e-006 -5.873 -5.873 0.000 (0)
@ -357,11 +356,11 @@ Na 1.385e-003
NaHC[18O]O2 2.687e-009 2.689e-009 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-009 1.976e-009 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -62.925 -62.925 0.000 (0)
O[18O] 0.000e+000 0.000e+000 -65.322 -65.322 0.000 (0)
[13C](-4) 3.447e-029
[13C]H4 3.444e-029 3.446e-029 -28.463 -28.463 0.000 (0)
[13C]H3D 2.146e-032 2.147e-032 -31.668 -31.668 0.000 (0)
O2 0.000e+000 0.000e+000 -62.905 -62.905 0.000 (0)
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[13C](-4) 3.149e-029
[13C]H4 3.147e-029 3.149e-029 -28.502 -28.502 0.000 (0)
[13C]H3D 1.961e-032 1.962e-032 -31.708 -31.707 0.000 (0)
[13C](4) 2.218e-005
H[13C]O3- 2.143e-005 2.032e-005 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-007 2.880e-007 -6.541 -6.541 0.000 (0)
@ -394,22 +393,22 @@ O(0) 0.000e+000
HC[18O]O2- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-006 3.644e-006 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+000
O[18O] 0.000e+000 0.000e+000 -65.322 -65.322 0.000 (0)
[18O]2 0.000e+000 0.000e+000 -68.321 -68.321 0.000 (0)
O[18O] 0.000e+000 0.000e+000 -65.302 -65.302 0.000 (0)
[18O]2 0.000e+000 0.000e+000 -68.301 -68.301 0.000 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -40.83 -43.69 -2.86 [13C]D4
[13C]H2D2(g) -32.44 -36.08 -3.64 [13C]H2D2
[13C]H3D(g) -28.81 -32.27 -3.46 [13C]H3D
[13C]H4(g) -25.60 -28.46 -2.86 [13C]H4
[13C]HD3(g) -36.42 -39.89 -3.46 [13C]HD3
[13C]D4(g) -40.87 -43.73 -2.86 [13C]D4
[13C]H2D2(g) -32.48 -36.12 -3.64 [13C]H2D2
[13C]H3D(g) -28.85 -32.31 -3.46 [13C]H3D
[13C]H4(g) -25.64 -28.50 -2.86 [13C]H4
[13C]HD3(g) -36.46 -39.92 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.03 -68.32 -2.29 [18O]2
[18O]2(g) -66.01 -68.30 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
@ -419,24 +418,24 @@ O(0) 0.000e+000
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.88 -41.74 -2.86 CD4
CH2D2(g) -30.48 -34.12 -3.64 CH2D2
CH3D(g) -26.85 -30.31 -3.46 CH3D
CH4(g) -23.65 -26.51 -2.86 CH4
CHD3(g) -34.47 -37.93 -3.46 CHD3
CD4(g) -38.92 -41.78 -2.86 CD4
CH2D2(g) -30.52 -34.16 -3.64 CH2D2
CH3D(g) -26.89 -30.35 -3.46 CH3D
CH4(g) -23.69 -26.55 -2.86 CH4
CHD3(g) -34.51 -37.97 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -19.19 -22.34 -3.15 D2
D2(g) -19.20 -22.35 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -11.58 -14.73 -3.15 H2
H2(g) -11.59 -14.74 -3.15 H2
H2[18O](g) -4.21 -2.70 1.51 H2[18O]
H2O(g) -1.51 -0.00 1.51 H2O
HD(g) -15.09 -18.54 -3.45 HD
HD(g) -15.09 -18.55 -3.45 HD
HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.03 -62.92 -2.89 O2
O[18O](g) -62.73 -65.62 -2.89 O[18O]
O2(g) -60.01 -62.91 -2.89 O2
O[18O](g) -62.71 -65.60 -2.89 O[18O]
------------------
@ -447,7 +446,7 @@ End of simulation.
Reading input data for simulation 4.
------------------------------------
------------------------------
End of Run after 0.26 Seconds.
------------------------------
-------------------------------
End of Run after 1.081 Seconds.
-------------------------------

10427
examples_pc/ex20b.out
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8
examples_pc/ex21.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex21
Input file: ..\examples\ex21
Output file: ex21.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -959,7 +959,7 @@ WARNING: Trying reduced tolerance 1e-016 ...
220 IF cell_no = 3 THEN put(y1, 15)
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
250 REM y2 = y2 / 1.4281e+001# conc / kg solid
250 REM y2 = y2 / 1.4281e+001
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
270 IF (cell_no > 6) THEN GOTO 400
280 IF 1 THEN plot_xy 1.8000e+000, get(15), color = Black, symbol = None
@ -969,6 +969,6 @@ WARNING: Trying reduced tolerance 1e-016 ...
END
END
--------------------------------
End of Run after 18.503 Seconds.
End of Run after 22.075 Seconds.
--------------------------------

2324
examples_pc/ex22.out
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6
examples_pc/ex2b.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex2b
Input file: ..\examples\ex2b
Output file: ex2b.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -24,6 +24,6 @@ Reading input data for simulation 1.
PRINT
reset false
-------------------------------
End of Run after 0.041 Seconds.
End of Run after 0.673 Seconds.
-------------------------------

90
examples_pc/ex3.out
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@ -1,6 +1,6 @@
Input file: ../examples/ex3
Input file: ..\examples\ex3
Output file: ex3.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -370,7 +370,7 @@ Mixture 1.
----------------------------Description of solution----------------------------
pH = 7.263 Charge balance
pe = 10.527 Adjusted to redox equilibrium
pe = 10.530 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18711
Density (g/cm3) = 1.00526
Volume (L) = 1.00651
@ -395,7 +395,7 @@ Mixture 1.
H+ 6.852e-008 5.454e-008 -7.164 -7.263 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -121.612 -121.592 0.021 32.22
CH4 0.000e+000 0.000e+000 -121.637 -121.616 0.021 32.22
C(4) 3.232e-003
HCO3- 2.374e-003 1.765e-003 -2.625 -2.753 -0.129 25.77
NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
@ -415,8 +415,8 @@ Ca 4.358e-003
CaHSO4+ 1.714e-010 1.276e-010 -9.766 -9.894 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 3.540e-039
H2 1.770e-039 1.857e-039 -38.752 -38.731 0.021 28.61
H(0) 3.491e-039
H2 1.745e-039 1.831e-039 -38.758 -38.737 0.021 28.61
K 3.173e-003
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.330e-005 2.477e-005 -4.477 -4.606 -0.129 (0)
@ -432,12 +432,12 @@ Na 1.456e-001
NaHCO3 4.539e-004 4.762e-004 -3.343 -3.322 0.021 19.41
NaCO3- 9.793e-007 7.282e-007 -6.009 -6.138 -0.129 0.26
NaOH 1.889e-018 1.982e-018 -17.724 -17.703 0.021 (0)
O(0) 2.277e-015
O2 1.139e-015 1.195e-015 -14.944 -14.923 0.021 30.40
O(0) 2.342e-015
O2 1.171e-015 1.229e-015 -14.931 -14.911 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -118.575 -118.728 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.071 -119.050 0.021 37.16
S-2 0.000e+000 0.000e+000 -123.850 -124.383 -0.532 (0)
HS- 0.000e+000 0.000e+000 -118.600 -118.752 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.095 -119.074 0.021 37.16
S-2 0.000e+000 0.000e+000 -123.875 -124.407 -0.532 (0)
S(6) 8.777e-003
SO4-2 5.501e-003 1.584e-003 -2.260 -2.800 -0.541 15.62
MgSO4 1.757e-003 1.844e-003 -2.755 -2.734 0.021 5.84
@ -458,22 +458,22 @@ Si 2.215e-005
Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.38 -8.72 -8.34 CaCO3
Calcite -0.24 -8.72 -8.48 CaCO3
CH4(g) -118.75 -121.59 -2.84 CH4
CH4(g) -118.77 -121.62 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.81 27.39 32.20 Mg3Si2O5(OH)4
CO2(g) -2.20 -3.66 -1.46 CO2
Dolomite 0.25 -16.84 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -35.63 -38.73 -3.10 H2
H2(g) -35.64 -38.74 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.00 -125.99 -7.99 H2S
H2S(g) -118.02 -126.02 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -12.03 -14.92 -2.89 O2
O2(g) -12.02 -14.91 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -5.22 10.54 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -8.12 10.54 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.35 -83.47 4.88 S
Sulfur -88.37 -83.49 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -3.26 18.14 21.40 Mg3Si4O10(OH)2
@ -531,7 +531,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003
----------------------------Description of solution----------------------------
pH = 7.083 Charge balance
pe = 10.855 Adjusted to redox equilibrium
pe = 10.793 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18770
Density (g/cm3) = 1.00534
Volume (L) = 1.00654
@ -556,7 +556,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+001 1.001e+001 7.853e-003
H+ 1.037e-007 8.253e-008 -6.984 -7.083 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -122.643 -122.622 0.021 32.22
CH4 0.000e+000 0.000e+000 -122.148 -122.127 0.021 32.22
C(4) 3.139e-003
HCO3- 2.235e-003 1.662e-003 -2.651 -2.779 -0.129 25.77
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
@ -576,8 +576,8 @@ Ca 1.212e-002
CaHSO4+ 7.393e-010 5.505e-010 -9.131 -9.259 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 1.790e-039
H2 8.951e-040 9.392e-040 -39.048 -39.027 0.021 28.61
H(0) 2.380e-039
H2 1.190e-039 1.248e-039 -38.925 -38.904 0.021 28.61
K 3.173e-003
K+ 3.139e-003 2.224e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.419e-005 2.542e-005 -4.466 -4.595 -0.129 (0)
@ -593,12 +593,12 @@ Na 1.456e-001
NaHCO3 4.273e-004 4.483e-004 -3.369 -3.348 0.021 19.41
NaCO3- 6.093e-007 4.530e-007 -6.215 -6.344 -0.129 0.26
NaOH 1.248e-018 1.309e-018 -17.904 -17.883 0.021 (0)
O(0) 8.902e-015
O2 4.451e-015 4.670e-015 -14.352 -14.331 0.021 30.40
O(0) 5.038e-015
O2 2.519e-015 2.643e-015 -14.599 -14.578 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -119.568 -119.721 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.883 -119.862 0.021 37.16
S-2 0.000e+000 0.000e+000 -125.023 -125.555 -0.533 (0)
HS- 0.000e+000 0.000e+000 -119.073 -119.226 -0.153 21.00
H2S 0.000e+000 0.000e+000 -119.389 -119.368 0.021 37.16
S-2 0.000e+000 0.000e+000 -124.528 -125.061 -0.533 (0)
S(6) 8.777e-003
SO4-2 5.654e-003 1.627e-003 -2.248 -2.789 -0.541 15.62
NaSO4- 1.178e-003 8.756e-004 -2.929 -3.058 -0.129 20.22
@ -619,22 +619,22 @@ Si 2.215e-005
Anhydrite -0.97 -5.24 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -119.78 -122.62 -2.84 CH4
CH4(g) -119.28 -122.13 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.73 25.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.51 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -35.93 -39.03 -3.10 H2
H2(g) -35.80 -38.90 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.81 -126.80 -7.99 H2S
H2S(g) -118.32 -126.31 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.44 -14.33 -2.89 O2
O2(g) -11.69 -14.58 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.50 9.26 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.40 9.26 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.87 -83.99 4.88 S
Sulfur -88.50 -83.61 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.18 16.21 21.40 Mg3Si4O10(OH)2
@ -690,7 +690,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005
----------------------------Description of solution----------------------------
pH = 7.472 Charge balance
pe = 10.467 Adjusted to redox equilibrium
pe = 10.405 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18719
Density (g/cm3) = 1.00526
Volume (L) = 1.00652
@ -715,7 +715,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -8.465e-005
H+ 4.237e-008 3.372e-008 -7.373 -7.472 -0.099 0.00
H2O 5.551e+001 9.941e-001 1.744 -0.003 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -122.986 -122.965 0.021 32.22
CH4 0.000e+000 0.000e+000 -122.496 -122.475 0.021 32.22
C(4) 3.317e-003
HCO3- 2.489e-003 1.851e-003 -2.604 -2.733 -0.129 25.77
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
@ -735,8 +735,8 @@ Ca 4.443e-003
CaHSO4+ 1.078e-010 8.030e-011 -9.967 -10.095 -0.128 (0)
Cl 1.697e-001
Cl- 1.697e-001 1.209e-001 -0.770 -0.918 -0.147 18.47
H(0) 1.789e-039
H2 8.945e-040 9.385e-040 -39.048 -39.028 0.021 28.61
H(0) 2.373e-039
H2 1.186e-039 1.245e-039 -38.926 -38.905 0.021 28.61
K 3.173e-003
K+ 3.140e-003 2.225e-003 -2.503 -2.653 -0.150 9.35
KSO4- 3.328e-005 2.475e-005 -4.478 -4.607 -0.129 (0)
@ -752,12 +752,12 @@ Na 1.456e-001
NaHCO3 4.758e-004 4.992e-004 -3.323 -3.302 0.021 19.41
NaCO3- 1.660e-006 1.235e-006 -5.780 -5.908 -0.129 0.26
NaOH 3.054e-018 3.204e-018 -17.515 -17.494 0.021 (0)
O(0) 8.915e-015
O2 4.458e-015 4.677e-015 -14.351 -14.330 0.021 30.40
O(0) 5.068e-015
O2 2.534e-015 2.659e-015 -14.596 -14.575 0.021 30.40
S(-2) 0.000e+000
HS- 0.000e+000 0.000e+000 -119.970 -120.123 -0.153 21.00
H2S 0.000e+000 0.000e+000 -120.674 -120.653 0.021 37.16
S-2 0.000e+000 0.000e+000 -125.036 -125.568 -0.532 (0)
HS- 0.000e+000 0.000e+000 -119.479 -119.632 -0.153 21.00
H2S 0.000e+000 0.000e+000 -120.183 -120.163 0.021 37.16
S-2 0.000e+000 0.000e+000 -124.546 -125.078 -0.532 (0)
S(6) 8.777e-003
SO4-2 5.498e-003 1.583e-003 -2.260 -2.801 -0.541 15.62
MgSO4 1.755e-003 1.841e-003 -2.756 -2.735 0.021 5.84
@ -778,22 +778,22 @@ Si 2.215e-005
Anhydrite -1.41 -5.69 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -120.12 -122.97 -2.84 CH4
CH4(g) -119.63 -122.47 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.56 28.64 32.20 Mg3Si2O5(OH)4
CO2(g) -2.39 -3.85 -1.46 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -35.93 -39.03 -3.10 H2
H2(g) -35.80 -38.90 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.60 -127.59 -7.99 H2S
H2S(g) -119.11 -127.10 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -11.44 -14.33 -2.89 O2
O2(g) -11.68 -14.58 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.39 11.37 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.29 11.37 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.66 -84.78 4.88 S
Sulfur -89.29 -84.41 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.02 19.38 21.40 Mg3Si4O10(OH)2
@ -807,6 +807,6 @@ Reading input data for simulation 6.
------------------------------------
-------------------------------
End of Run after 0.026 Seconds.
End of Run after 0.574 Seconds.
-------------------------------

6
examples_pc/ex4.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex4
Input file: ..\examples\ex4
Output file: ex4.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -484,6 +484,6 @@ Reading input data for simulation 3.
------------------------------------
-------------------------------
End of Run after 0.022 Seconds.
End of Run after 0.563 Seconds.
-------------------------------

26
examples_pc/ex5.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex5
Input file: ..\examples\ex5
Output file: ex5.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -473,7 +473,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.000e+001 2.393e-003
Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.939e-003
Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003
Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003
Gypsum -1.05 -5.63 -4.58 0.000e+000 0 0.000e+000
Pyrite 0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003
@ -605,7 +605,7 @@ S(6) 2.667e-003
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.34 -9.25 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O
H2(g) -8.08 -11.18 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
@ -651,7 +651,7 @@ CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.001e+001 5.103e-003
Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.561e-003
Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003
Gypsum -0.64 -5.22 -4.58 0.000e+000 0 0.000e+000
Pyrite -0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003
Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003
-----------------------------Solution composition------------------------------
@ -791,7 +791,7 @@ S(6) 5.333e-003
Mackinawite -4.69 -9.33 -4.65 FeS
Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O
O2(g) -66.91 -69.80 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.80 -13.69 -10.89 FeCO3
Sulfur -7.09 -2.20 4.88 S
@ -1000,10 +1000,10 @@ Reaction 1.
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+001 1.003e+001 2.648e-002
Calcite 0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.685e-002
Calcite -0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.685e-002
Goethite -0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002
Gypsum 0.00 -4.58 -4.58 0.000e+000 9.552e-003 9.552e-003
Pyrite -0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002
Pyrite 0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002
-----------------------------Solution composition------------------------------
@ -1029,9 +1029,9 @@ Pyrite -0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002
Total alkalinity (eq/kg) = 3.619e-004
Total CO2 (mol/kg) = 3.650e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.146e-009
Electrical balance (eq) = -1.203e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28
Iterations = 29
Total H = 1.109609e+002
Total O = 5.554981e+001
@ -1128,7 +1128,7 @@ S(6) 1.712e-002
Anhydrite -0.30 -4.58 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -10.96 -13.81 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
@ -1143,7 +1143,7 @@ S(6) 1.712e-002
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O
O2(g) -66.57 -69.46 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S
@ -1157,6 +1157,6 @@ Reading input data for simulation 2.
------------------------------------
-------------------------------
End of Run after 0.037 Seconds.
End of Run after 0.693 Seconds.
-------------------------------

104
examples_pc/ex6.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex6
Input file: ..\examples\ex6
Output file: ex6.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -265,10 +265,10 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+000 1.785e-006 1.785e-006
Gibbsite 0.00 8.05 8.05 0.000e+000 1.785e-006 1.785e-006
K-feldspar -5.86 -4.99 0.88 0.000e+000 0 0.000e+000
K-mica -1.86 11.11 12.97 0.000e+000 0 0.000e+000
Kaolinite -0.00 5.71 5.71
Kaolinite 0.00 5.71 5.71
KAlSi3O8 is reactant 1.000e+001 1.000e+001 -2.178e-006
-----------------------------Solution composition------------------------------
@ -293,7 +293,7 @@ Kaolinite -0.00 5.71 5.71
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.042e-017
Electrical balance (eq) = -3.044e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+002
@ -317,7 +317,7 @@ H(0) 2.557e-038
H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61
K 2.178e-006
K+ 2.178e-006 2.175e-006 -5.662 -5.663 -0.001 8.98
O(0) 5.100e-017
O(0) 5.099e-017
O2 2.550e-017 2.550e-017 -16.594 -16.594 0.000 30.40
Si 6.535e-006
H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08
@ -330,12 +330,12 @@ Si 6.535e-006
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -34.79 -37.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -5.86 -4.99 0.88 KAlSi3O8
K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
@ -427,12 +427,12 @@ Al 5.799e-007
Al(OH)2+ 1.275e-012 1.268e-012 -11.895 -11.897 -0.002 (0)
AlOH+2 1.291e-016 1.265e-016 -15.889 -15.898 -0.009 -27.79
Al+3 1.043e-020 9.949e-021 -19.982 -20.002 -0.020 -44.52
H(0) 2.558e-038
H(0) 2.557e-038
H2 1.279e-038 1.279e-038 -37.893 -37.893 0.000 28.61
K 2.010e-005
K+ 2.010e-005 2.000e-005 -4.697 -4.699 -0.002 8.98
O(0) 5.098e-017
O2 2.549e-017 2.549e-017 -16.594 -16.594 0.000 30.40
O(0) 5.100e-017
O2 2.550e-017 2.550e-017 -16.593 -16.593 0.000 30.40
Si 4.078e-005
H4SiO4 3.428e-005 3.428e-005 -4.465 -4.465 0.000 52.08
H3SiO4- 6.501e-006 6.468e-006 -5.187 -5.189 -0.002 27.95
@ -521,8 +521,8 @@ Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -3.210e-015
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Electrical balance (eq) = 1.290e-016
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15
Total H = 1.110123e+002
Total O = 5.550698e+001
@ -541,12 +541,12 @@ Al 5.973e-008
Al(OH)2+ 3.600e-014 3.554e-014 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77
Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46
H(0) 2.554e-038
H2 1.277e-038 1.277e-038 -37.894 -37.894 0.000 28.61
H(0) 2.557e-038
H2 1.278e-038 1.278e-038 -37.893 -37.893 0.000 28.61
K 1.273e-004
K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99
O(0) 5.112e-017
O2 2.556e-017 2.556e-017 -16.592 -16.592 0.000 30.40
O(0) 5.101e-017
O2 2.551e-017 2.551e-017 -16.593 -16.593 0.000 30.40
Si 3.819e-004
H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95
@ -607,7 +607,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05
KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.025e-006
Kaolinite 0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006
Kaolinite -0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006
-----------------------------Solution composition------------------------------
@ -631,8 +631,8 @@ Kaolinite 0.00 5.71 5.71 1.000e+000 1.000e+000 1.240e-006
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 9.719e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Electrical balance (eq) = -4.602e-016
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Total H = 1.110124e+002
Total O = 5.550623e+001
@ -656,7 +656,7 @@ H(0) 2.557e-038
K 3.025e-006
K+ 3.025e-006 3.018e-006 -5.519 -5.520 -0.001 8.98
O(0) 5.099e-017
O2 2.550e-017 2.550e-017 -16.594 -16.594 0.000 30.40
O2 2.549e-017 2.549e-017 -16.594 -16.594 0.000 30.40
Si 6.594e-006
H4SiO4 6.383e-006 6.383e-006 -5.195 -5.195 0.000 52.08
H3SiO4- 2.114e-007 2.110e-007 -6.675 -6.676 -0.001 27.95
@ -673,7 +673,7 @@ Si 6.594e-006
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -5.58 -4.71 0.88 KAlSi3O8
K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2
@ -715,7 +715,7 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
K-mica 0.00 12.97 12.97 1.000e+000 1.000e+000 1.083e-005
K-mica -0.00 12.97 12.97 1.000e+000 1.000e+000 1.083e-005
Kaolinite -0.00 5.71 5.71
KAlSi3O8 is reactant 1.000e+001 1.000e+001 -3.281e-005
@ -741,7 +741,7 @@ Kaolinite -0.00 5.71 5.71
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.400e-014
Electrical balance (eq) = -6.401e-014
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Total H = 1.110124e+002
@ -782,7 +782,7 @@ Si 6.595e-005
H2(g) -11.67 -14.77 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.11 -1.24 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -59.95 -62.84 -2.89 O2
Quartz -0.27 -4.25 -3.98 SiO2
@ -849,7 +849,7 @@ Reaction 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+000 1.200e-008 1.200e-008
Gibbsite 0.00 8.05 8.05 0.000e+000 1.200e-008 1.200e-008
K-feldspar -13.96 -13.08 0.88 0.000e+000 0 0.000e+000
K-mica -9.96 3.01 12.97 0.000e+000 0 0.000e+000
Kaolinite -3.45 2.25 5.71 0.000e+000 0 0.000e+000
@ -913,7 +913,7 @@ Si 1.200e-007
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -3.37 -6.92 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3
Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -11.61 -14.71 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -13.96 -13.08 0.88 KAlSi3O8
@ -1053,7 +1053,7 @@ Reaction 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05 0.000e+000 1.163e-007 1.163e-007
Gibbsite -0.00 8.05 8.05 0.000e+000 1.163e-007 1.163e-007
K-feldspar -11.34 -10.47 0.88 0.000e+000 0 0.000e+000
K-mica -7.34 5.63 12.97 0.000e+000 0 0.000e+000
Kaolinite -2.25 3.46 5.71 0.000e+000 0 0.000e+000
@ -1117,7 +1117,7 @@ Si 4.800e-007
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.77 -6.32 -3.55 SiO2
Gibbsite 0.00 8.05 8.05 Al(OH)3
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -12.06 -15.16 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.34 -10.47 0.88 KAlSi3O8
@ -1461,7 +1461,7 @@ Reaction 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05 0.000e+000 1.636e-006 1.636e-006
Gibbsite -0.00 8.05 8.05 0.000e+000 1.636e-006 1.636e-006
K-feldspar -6.05 -5.17 0.88 0.000e+000 0 0.000e+000
K-mica -2.04 10.93 12.97 0.000e+000 0 0.000e+000
Kaolinite -0.07 5.64 5.71 0.000e+000 0 0.000e+000
@ -1525,7 +1525,7 @@ Si 6.000e-006
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.68 -5.23 -3.55 SiO2
Gibbsite 0.00 8.05 8.05 Al(OH)3
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -35.61 -38.71 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -6.05 -5.17 0.88 KAlSi3O8
@ -1770,7 +1770,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.64 7.41 8.05 0.000e+000 0 0.000e+000
K-feldspar -2.89 -2.01 0.88 0.000e+000 0 0.000e+000
K-mica -0.17 12.80 12.97 0.000e+000 0 0.000e+000
Kaolinite -0.00 5.71 5.71 0.000e+000 7.703e-006 7.703e-006
Kaolinite 0.00 5.71 5.71 0.000e+000 7.703e-006 7.703e-006
-----------------------------Solution composition------------------------------
@ -1836,7 +1836,7 @@ Si 3.259e-005
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.89 -2.01 0.88 KAlSi3O8
K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -60.56 -63.45 -2.89 O2
Quartz -0.57 -4.55 -3.98 SiO2
SiO2(a) -1.84 -4.55 -2.71 SiO2
@ -1973,7 +1973,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.35 6.70 8.05 0.000e+000 0 0.000e+000
K-feldspar -1.30 -0.42 0.88 0.000e+000 0 0.000e+000
K-mica -0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005
K-mica 0.00 12.97 12.97 0.000e+000 2.127e-005 2.127e-005
Kaolinite -0.29 5.41 5.71 0.000e+000 0 0.000e+000
-----------------------------Solution composition------------------------------
@ -2022,7 +2022,7 @@ H(0) 8.193e-039
H2 4.096e-039 4.096e-039 -38.388 -38.388 0.000 28.61
K 4.273e-005
K+ 4.273e-005 4.240e-005 -4.369 -4.373 -0.003 8.99
O(0) 4.968e-016
O(0) 4.969e-016
O2 2.484e-016 2.484e-016 -15.605 -15.605 0.000 30.40
Si 1.282e-004
H4SiO4 1.027e-004 1.027e-004 -3.989 -3.989 0.000 52.08
@ -2039,7 +2039,7 @@ Si 1.282e-004
H2(g) -35.29 -38.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -1.30 -0.42 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4
O2(g) -12.71 -15.60 -2.89 O2
Quartz -0.01 -3.99 -3.98 SiO2
@ -2100,9 +2100,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+000 0 0.000e+000
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.606e-016
Electrical balance (eq) = -1.245e-015
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15
Iterations = 16
Total H = 1.110124e+002
Total O = 5.550662e+001
@ -2202,9 +2202,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.556e-013
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Electrical balance (eq) = 3.871e-015
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13
Total H = 1.110123e+002
Total O = 5.550698e+001
@ -2226,8 +2226,8 @@ H(0) 3.150e-039
H2 1.575e-039 1.575e-039 -38.803 -38.803 0.000 28.61
K 1.273e-004
K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99
O(0) 3.361e-015
O2 1.681e-015 1.681e-015 -14.775 -14.774 0.000 30.40
O(0) 3.362e-015
O2 1.681e-015 1.681e-015 -14.774 -14.774 0.000 30.40
Si 3.819e-004
H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95
@ -2654,7 +2654,7 @@ A: Gibbsite 1100 1.4048e-001 3.5642e-001 -6.3763e+000
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05 0.000e+000 9.946e-008 9.946e-008
Gibbsite -0.00 8.05 8.05 0.000e+000 9.946e-008 9.946e-008
K-mica -7.60 5.37 12.97 0.000e+000 0 0.000e+000
Kaolinite -2.36 3.35 5.71 0.000e+000 0 0.000e+000
@ -2717,7 +2717,7 @@ Si 4.214e-007
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.82 -6.38 -3.55 SiO2
Gibbsite 0.00 8.05 8.05 Al(OH)3
Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -36.87 -39.97 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.60 -10.72 0.88 KAlSi3O8
@ -3080,7 +3080,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+000 0 0.000e+000
----------------------------Description of solution----------------------------
pH = 9.388 Charge balance
pe = 9.033 Adjusted to redox equilibrium
pe = 9.034 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 14
Density (g/cm3) = 0.99707
Volume (L) = 1.00298
@ -3111,12 +3111,12 @@ Al 5.973e-008
Al(OH)2+ 3.600e-014 3.553e-014 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-018 1.855e-018 -17.709 -17.732 -0.023 -27.77
Al+3 8.576e-023 7.641e-023 -22.067 -22.117 -0.050 -44.46
H(0) 2.036e-040
H2 1.018e-040 1.018e-040 -39.992 -39.992 0.000 28.61
H(0) 2.027e-040
H2 1.014e-040 1.014e-040 -39.994 -39.994 0.000 28.61
K 1.273e-004
K+ 1.273e-004 1.256e-004 -3.895 -3.901 -0.006 8.99
O(0) 8.044e-013
O2 4.022e-013 4.022e-013 -12.396 -12.396 0.000 30.40
O(0) 8.115e-013
O2 4.057e-013 4.058e-013 -12.392 -12.392 0.000 30.40
Si 3.819e-004
H4SiO4 2.797e-004 2.797e-004 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-004 1.008e-004 -3.991 -3.996 -0.006 27.95
@ -3134,7 +3134,7 @@ Si 3.819e-004
K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -9.50 -12.40 -2.89 O2
O2(g) -9.50 -12.39 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2
@ -3809,6 +3809,6 @@ Reading input data for simulation 12.
-------------------------------------
-------------------------------
End of Run after 0.811 Seconds.
End of Run after 1.759 Seconds.
-------------------------------

22
examples_pc/ex6A-B.sel
View File

@ -1,22 +1,22 @@
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+003 -6.9974e+000 -1.0000e+003 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00369 10.3683 -7.5756e+000 -7.0037e+000 -7.0990e+000 1.0000e+001 -2.6579e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.8080 -10.6919 -14.6949
3 react 1 -99 0 1 8.20884 9.16279 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26453 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98378 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000
6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -3.4530 -9.9565 -13.9595
3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+000 -8.2088e+000 -5.1950e+000 1.7849e-006 1.7849e-006 1.0000e+001 -2.1784e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26458 -4.6991e+000 -9.1071e+000 -4.4650e+000 0.0000e+000 0.0000e+000 9.7604e-006 9.7604e-006 1.0000e+001 -2.0101e-005 0.0000e+000 0.0000e+000 -0.7300 -0.0000 -0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98355 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.9998e+000 -1.9091e-004 -2.0015 -0.7195 0.0000 0.0000
6 react 1 -99 0 1 8.35063 9.02098 -5.5202e+000 -8.3506e+000 -5.1950e+000 1.0000e+001 -3.0245e-006 1.0000e+000 1.2397e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+000 -9.0683e+000 -4.2503e+000 0.0000e+000 0.0000e+000 1.0000e+001 -3.2815e-005 1.0000e+000 1.0830e-005 0.0000e+000 0.0000e+000 -0.9448 -0.0000 -0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.2503 -7.3981e+000 -7.0292e+000 -6.9215e+000 1.1996e-008 1.1996e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -3.4530 -9.9565 -13.9595
8 react 1 -99 0 2 7.10321 10.7195 -7.0971e+000 -7.1032e+000 -6.6206e+000 4.7312e-008 4.7312e-008 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.8512 -8.6787 -12.6817
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+000 -7.2381e+000 -6.3199e+000 1.1631e-007 1.1631e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+000 -7.4479e+000 -6.0195e+000 2.5047e-007 2.5047e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -1.6490 -5.9288 -9.9318
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+000 -7.7109e+000 -5.7200e+000 5.1404e-007 5.1404e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+000 -7.8918e+000 -5.5278e+000 8.0972e-007 8.0972e-007 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 7 8.17443 9.60696 -5.6997e+000 -8.1744e+000 -5.2313e+000 1.6364e-006 1.6364e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+000 -8.4804e+000 -5.0859e+000 0.0000e+000 0.0000e+000 1.7143e-006 1.7143e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.1091 -0.0000 -1.3266 -5.1114
8 react 1 -99 0 9 8.77515 8.98492 -5.0983e+000 -8.7752e+000 -4.8164e+000 0.0000e+000 0.0000e+000 3.6971e-006 3.6971e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 -0.0000 -0.1746 -2.8896
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+000 -9.0313e+000 -4.5510e+000 0.0000e+000 0.0000e+000 7.7032e-006 7.7032e-006 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 -0.6440 0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46953 -4.6626e+000 -9.0706e+000 -4.2614e+000 0.0000e+000 0.0000e+000 6.2948e-007 6.2948e-007 1.0136e-005 1.0136e-005 0.0000e+000 0.0000e+000 -0.9336 -0.0000 0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 -0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51485 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610
8 react 1 -99 0 12 9.22303 8.39577 -4.3726e+000 -9.2230e+000 -3.9885e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 2.1273e-005 2.1273e-005 0.0000e+000 0.0000e+000 -1.3540 -0.2950 0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51484 -4.1800e+000 -9.3028e+000 -3.8123e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 3.3294e-005 3.3294e-005 0.0000e+000 0.0000e+000 -1.6210 -0.4766 0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43827 -3.9009e+000 -9.3881e+000 -3.5533e+000 0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000 6.3616e-005 6.3616e-005 9.0932e-006 9.0932e-006 -2.0015 -0.7195 -0.0000 0.0000

18
examples_pc/ex7.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex7
Input file: ..\examples\ex7
Output file: ex7.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -214,7 +214,7 @@ Reading input data for simulation 2.
CH2O(NH3)0.07 1.0
1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
USER_GRAPH 1 Example 7
-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
-headings Fixed_Pressure: CH4 CO2 N2 H2O
-chart_title "Gas Composition"
-axis_titles "Organic matter reacted, in millimoles" "Log(Partial pressure, in atmospheres)" "Volume, in liters"
-axis_scale x_axis 1 1e3 auto auto log
@ -402,7 +402,7 @@ Reaction 1.
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12
Iterations = 13
Total H = 1.110169e+002
Total O = 5.552298e+001
@ -982,7 +982,7 @@ N2(g) -2.11 7.836e-003 1.000 0.000e+000 1.507e-004 1.507e-004
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19
Iterations = 20
Total H = 1.110219e+002
Total O = 5.554158e+001
@ -1330,7 +1330,7 @@ N2(g) -1.51 3.083e-002 1.001 0.000e+000 6.860e-003 6.860e-003
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22
Iterations = 21
Total H = 1.110335e+002
Total O = 5.556092e+001
@ -1446,7 +1446,7 @@ N2(g) -1.48 3.349e-002 1.001 0.000e+000 1.554e-002 1.554e-002
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 25
Total H = 1.110446e+002
Total O = 5.556770e+001
@ -1562,7 +1562,7 @@ N2(g) -1.46 3.481e-002 1.001 0.000e+000 3.300e-002 3.300e-002
Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-009
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Iterations = 25
Total H = 1.110665e+002
Total O = 5.557929e+001
@ -3083,6 +3083,6 @@ Reading input data for simulation 4.
------------------------------------
-------------------------------
End of Run after 0.046 Seconds.
End of Run after 0.726 Seconds.
-------------------------------

56
examples_pc/ex8.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex8
Input file: ..\examples\ex8
Output file: ex8.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -99,7 +99,7 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 6.946e-016
Electrical balance (eq) = 7.223e-016
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+002
@ -193,7 +193,7 @@ Initial solution 2.
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.169e-016
Electrical balance (eq) = 7.308e-016
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110124e+002
@ -486,7 +486,7 @@ Hfo_w
Temperature (deg C) = 25.00
Electrical balance (eq) = -9.667e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 22
Iterations = 21
Total H = 1.110122e+002
Total O = 5.580611e+001
@ -756,7 +756,7 @@ Hfo_w
Temperature (deg C) = 25.00
Electrical balance (eq) = -6.888e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 21
Iterations = 22
Total H = 1.110123e+002
Total O = 5.580615e+001
@ -2560,7 +2560,7 @@ H(0) 0.000e+000
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -53.313 -53.441 -0.128 18.17
NH3 0.000e+000 0.000e+000 -56.945 -56.935 0.010 24.46
N(0) 5.752e-007
N(0) 5.751e-007
N2 2.876e-007 2.943e-007 -6.541 -6.531 0.010 29.29
N(3) 3.950e-013
NO2- 3.950e-013 2.976e-013 -12.403 -12.526 -0.123 25.24
@ -2678,7 +2678,7 @@ Hfo_w
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.821e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 22
Iterations = 24
Total H = 1.110123e+002
Total O = 5.580617e+001
@ -2695,7 +2695,7 @@ H(0) 0.000e+000
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -53.527 -53.655 -0.128 18.17
NH3 0.000e+000 0.000e+000 -56.909 -56.899 0.010 24.46
N(0) 4.140e-007
N(0) 4.139e-007
N2 2.070e-007 2.118e-007 -6.684 -6.674 0.010 29.29
N(3) 4.657e-013
NO2- 4.657e-013 3.508e-013 -12.332 -12.455 -0.123 25.24
@ -2705,7 +2705,7 @@ Na 9.975e-002
Na+ 9.975e-002 7.831e-002 -1.001 -1.106 -0.105 -1.09
NaOH 7.719e-020 7.899e-020 -19.112 -19.102 0.010 (0)
O(0) 1.035e-006
O2 5.174e-007 5.294e-007 -6.286 -6.276 0.010 30.40
O2 5.174e-007 5.295e-007 -6.286 -6.276 0.010 30.40
Zn 9.549e-005
Zn+2 9.544e-005 3.589e-005 -4.020 -4.445 -0.425 -23.59
ZnOH+ 5.021e-008 3.922e-008 -7.299 -7.406 -0.107 (0)
@ -3218,7 +3218,7 @@ Hfo_w
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.819e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 24
Total H = 1.110125e+002
Total O = 5.580624e+001
@ -3505,8 +3505,8 @@ H(0) 0.000e+000
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -54.812 -54.940 -0.128 18.17
NH3 0.000e+000 0.000e+000 -56.694 -56.684 0.010 24.46
N(0) 5.761e-008
N2 2.881e-008 2.948e-008 -7.541 -7.531 0.010 29.29
N(0) 5.762e-008
N2 2.881e-008 2.948e-008 -7.540 -7.530 0.010 29.29
N(3) 1.250e-012
NO2- 1.250e-012 9.415e-013 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-001
@ -3515,7 +3515,7 @@ Na 9.988e-002
Na+ 9.988e-002 7.841e-002 -1.001 -1.106 -0.105 -1.09
NaOH 2.444e-018 2.501e-018 -17.612 -17.602 0.010 (0)
O(0) 1.437e-007
O2 7.185e-008 7.352e-008 -7.144 -7.134 0.010 30.40
O2 7.184e-008 7.352e-008 -7.144 -7.134 0.010 30.40
Zn 4.944e-005
Zn+2 4.841e-005 1.821e-005 -4.315 -4.740 -0.425 -23.59
ZnOH+ 8.055e-007 6.292e-007 -6.094 -6.201 -0.107 (0)
@ -3610,7 +3610,7 @@ Hfo_w
----------------------------Description of solution----------------------------
pH = 7.750 Charge balance
pe = 11.951 Adjusted to redox equilibrium
pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 10339
Density (g/cm3) = 1.00265
Volume (L) = 1.00584
@ -3623,7 +3623,7 @@ Hfo_w
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.080e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23
Iterations = 25
Total H = 1.110126e+002
Total O = 5.580632e+001
@ -3638,19 +3638,19 @@ Hfo_w
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -55.024 -55.152 -0.128 18.17
NH3 0.000e+000 0.000e+000 -56.657 -56.647 0.010 24.46
N(0) 4.173e-008
N2 2.086e-008 2.135e-008 -7.681 -7.671 0.010 29.29
N(3) 1.475e-012
NO2- 1.475e-012 1.111e-012 -11.831 -11.954 -0.123 25.24
NH4+ 0.000e+000 0.000e+000 -55.027 -55.155 -0.128 18.17
NH3 0.000e+000 0.000e+000 -56.659 -56.649 0.010 24.46
N(0) 4.139e-008
N2 2.070e-008 2.118e-008 -7.684 -7.674 0.010 29.29
N(3) 1.473e-012
NO2- 1.473e-012 1.109e-012 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-001
NO3- 1.000e-001 7.534e-002 -1.000 -1.123 -0.123 29.81
Na 9.991e-002
Na+ 9.991e-002 7.844e-002 -1.000 -1.105 -0.105 -1.09
NaOH 4.348e-018 4.449e-018 -17.362 -17.352 0.010 (0)
O(0) 1.032e-007
O2 5.158e-008 5.278e-008 -7.288 -7.278 0.010 30.40
O(0) 1.035e-007
O2 5.174e-008 5.295e-008 -7.286 -7.276 0.010 30.40
Zn 3.752e-005
Zn+2 3.594e-005 1.352e-005 -4.444 -4.869 -0.425 -23.59
ZnOH+ 1.063e-006 8.307e-007 -5.973 -6.081 -0.107 (0)
@ -3665,9 +3665,9 @@ Zn 3.752e-005
Fix_H+ -7.75 -7.75 0.00 H+
H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.49 -7.67 -3.18 N2
NH3(g) -58.44 -56.65 1.80 NH3
O2(g) -4.39 -7.28 -2.89 O2
N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
@ -3824,6 +3824,6 @@ Reading input data for simulation 34.
-------------------------------------
-------------------------------
End of Run after 0.062 Seconds.
End of Run after 1.058 Seconds.
-------------------------------

8
examples_pc/ex8.sel
View File

@ -1,7 +1,7 @@
sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+
5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-005 0.0999427 0.999998 -0.000112255 -0.0561601 9.9667e-008 1.3174e-011 3.1450e-010
6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-006 0.0999508 0.999998 -9.66739e-005 -0.0483609 9.9094e-008 3.6062e-011 8.6083e-010
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21358e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009
7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-006 0.0999584 0.999998 -8.21357e-005 -0.0410851 9.7570e-008 9.7072e-011 2.3165e-009
8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-006 0.0999652 0.999999 -6.88825e-005 -0.0344533 9.3666e-008 2.5380e-010 6.0522e-009
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-006 0.0999713 0.999999 -5.70006e-005 -0.0285086 8.4496e-008 6.2324e-010 1.4836e-008
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-007 0.0999766 0.999999 -4.64735e-005 -0.0232422 6.6729e-008 1.3432e-009 3.1864e-008
@ -17,11 +17,11 @@
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-006 0.100056 0.999998 -8.25933e-005 -0.041314 9.8302e-005 9.7147e-008 1.5849e-006
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-006 0.100062 0.999999 -6.96993e-005 -0.034862 9.6949e-005 2.5852e-007 2.7639e-006
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-006 0.100066 0.999999 -5.82072e-005 -0.0291122 9.5439e-005 6.8198e-007 3.8284e-006
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240604 9.3655e-005 1.7788e-006 4.4775e-006
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-007 0.100069 0.999999 -4.8109e-005 -0.0240603 9.3655e-005 1.7788e-006 4.4775e-006
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-007 0.100071 1 -3.95664e-005 -0.0197871 9.0590e-005 4.4736e-006 4.7812e-006
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28749e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-007 0.100068 1 -3.28748e-005 -0.0164401 8.4578e-005 1.0254e-005 4.9050e-006
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-007 0.10006 1 -2.81879e-005 -0.0140959 7.4599e-005 2.0021e-005 4.9534e-006
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-007 0.100049 1 -2.51184e-005 -0.0125608 6.1808e-005 3.2551e-005 4.9732e-006
30 react 2 -99 0 1 7.5 12.2373 -99 25.000 1.63108e-006 0.100037 1 -2.28778e-005 -0.0114402 4.8410e-005 4.5580e-005 4.9823e-006
31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006
31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-006 0.100026 1 -2.08025e-005 -0.0104023 3.5937e-005 5.7490e-005 4.9870e-006
32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-006 0.100017 1 -1.85413e-005 -0.00927139 2.5143e-005 6.7388e-005 4.9897e-006

32
examples_pc/ex9.out
View File

@ -1,6 +1,6 @@
Input file: ../examples/ex9
Input file: ..\examples\ex9
Output file: ex9.out
Database file: ../database/phreeqc.dat
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
@ -278,7 +278,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.665e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.275e-017
Electrical balance (eq) = -5.102e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 248
Total H = 1.110124e+002
@ -377,7 +377,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.854e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.233e-017
Electrical balance (eq) = -4.712e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -476,7 +476,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.065e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.470e-017
Electrical balance (eq) = -4.429e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 95
Total H = 1.110124e+002
@ -575,7 +575,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.919e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.328e-017
Electrical balance (eq) = -4.114e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -674,7 +674,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.723e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.350e-017
Electrical balance (eq) = -4.136e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -773,7 +773,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.060e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -5.547e-017
Electrical balance (eq) = -2.944e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -872,7 +872,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.200e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.963e-017
Electrical balance (eq) = -2.882e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -971,7 +971,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.777e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.459e-017
Electrical balance (eq) = -2.377e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -1070,7 +1070,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.431e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.287e-017
Electrical balance (eq) = -3.593e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -1169,7 +1169,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.308e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.091e-017
Electrical balance (eq) = -4.265e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -1268,7 +1268,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.627e-007
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.227e-017
Electrical balance (eq) = -4.574e-017
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 40
Total H = 1.110124e+002
@ -1330,7 +1330,7 @@ End of simulation.
Reading input data for simulation 3.
------------------------------------
-------------------------------
End of Run after 0.058 Seconds.
-------------------------------
------------------------------
End of Run after 0.74 Seconds.
------------------------------