max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 00:28:23 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/gtest/kinn20140218
Charlton, Scott R 5c61108b60 added googletest and fixed some minor bugs
2020-08-25 12:27:15 -06:00

349 lines
11 KiB
Plaintext
Raw Blame History

#
#*** PhreePlot 1 (Win32) *** 20:14:59 13 Feb 2014
# Incorporating the PHREEQC library by DL Parkhurst, SR Charlton (USGS),
# & CAJ Appelo (Amsterdam)
# Hunt & Track by DG Kinniburgh, and DM Cooper, CEH (NERC)
# Fitting by MJD Powell (University of Cambridge)
# Postscript plotting by KE Kohler
#
#Input filename: C:\PhreePlot\unittests\custom\contouring\As3_logNaVspH.ppi.
#
#Calculating... 1
PRINT
-selected_output false
PHASES
Fix_H+
H+ = H+
log_k 0
SOLUTION_MASTER_SPECIES
[N5] [N5]O3- 0 14 14
Perchlorate Perchlorate- 0 35 35
SOLUTION_SPECIES
[N5]O3- = [N5]O3-
log_k 0
Perchlorate- = Perchlorate-
log_k 0
SURFACE_MASTER_SPECIES
Goe_uni Goe_uniOH1.5
Goe_tri Goe_triOH0.5
SURFACE_SPECIES
Goe_triOH0.5 = Goe_triOH0.5
-cd_music 0 0 0 0 0
log_k 0
Goe_triOH0.5 = Goe_triO-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Goe_triO-0.5 + H+ = Goe_triOH+0.5
-cd_music 1 0 0 0 0
log_k 9.20
Goe_triO-0.5 + Li+ = Goe_triOLi+0.5
-cd_music 0 1 0 0 0
log_k 0.10
Goe_triO-0.5 + Na+ = Goe_triONa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Goe_triO-0.5 + K+ = Goe_triOK+0.5
-cd_music 0 1 0 0 0
log_k -1.61
Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_triO-0.5 + H+ + [N5]O3- = Goe_triOH[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5
-cd_music 1 -1 0 0 0
log_k 8.75
Goe_uniOH1.5 = Goe_uniOH1.5
-cd_music 0 0 0 0 0
log_k 0
Goe_uniOH1.5 = Goe_uniOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5
-cd_music 1 0 0 0 0
log_k 9.20
Goe_uniOH-0.5 + Li+ = Goe_uniOHLi+0.5
-cd_music 0 1 0 0 0
log_k 0.10
Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5
-cd_music 0 1 0 0 0
log_k -1.61
Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_uniOH-0.5 + H+ + [N5]O3- = Goe_uniOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 8.52
Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 8.75
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
log_k 2.85
-cd_music 0.0 2.0 0 0 0
Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5
log_k 2.85
-cd_music 0.0 2.0 0 0 0
Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5
log_k 3.69
-cd_music 0.32 1.68 0 0 0
Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+
log_k -9.17
-cd_music 0.32 0.68 0 0 0
2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+1
log_k 4.89
-cd_music 0.71 1.29 0 0 0
2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+
log_k -6.44
-cd_music 0.71 0.29 0 0 0
2Goe_uniOH-0.5 + Cu+2 = (Goe_uniOH)2Cu+1
log_k 9.18
-cd_music 0.84 1.16 0 0 0
2Goe_uniOH-0.5 + Cu+2 + H2O = (Goe_uniOH)2CuOH + H+
log_k 3.60
-cd_music 0.84 0.16 0 0 0
2Goe_uniOH-0.5 + 2Cu+2 + 2H2O = (Goe_uniOH)2Cu2(OH)2+1 + 2H+
log_k 3.65
-cd_music 0.84 1.16 0 0 0
2Goe_uniOH-0.5 + 2Cu+2 + 3H2O = (Goe_uniOH)2Cu2(OH)3 + 3H+
log_k -3.10
-cd_music 0.84 0.16 0 0 0
Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O
log_k 26.60
-cd_music 0.30 -1.30 0 0 0
2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O
log_k 29.77
-cd_music 0.47 -1.47 0 0 0
2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O
log_k 33.00
-cd_music 0.58 -0.58 0 0 0
Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O
log_k 4.91
-cd_music 0.16 -0.16 0 0 0
2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH-1 + 2H2O
log_k 7.26
-cd_music 0.34 -0.34 0 0 0
Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O
log_k 27.65
-cd_music 0.28 -1.28 0 0 0
2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O
log_k 29.77
-cd_music 0.46 -1.46 0 0 0
2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O
log_k 22.33
-cd_music 0.68 -0.68 0 0 0
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
log_k 9.37
-cd_music 0.5 -1.5 0 0 0
Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O
log_k 11.06
-cd_music 1 -1.84 -0.16 0 0
2Goe_uniOH-0.5 + H4SiO4 = (Goe_uniO)2Si(OH)2-1 + 2H2O
log_k 5.85
-cd_music 0.29 -0.29 0 0 0
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O2(OH)7-1 + 5H2O
log_k 13.98
-cd_music 0.29 -0.29 0 0 0
2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O3(OH)6-2 + 5H2O + H+
log_k 7.47
-cd_music 0.29 -1.29 0 0 0
SURFACE_MASTER_SPECIES
Fhy_unie Fhy_unieOH1.5
Fhy_unic Fhy_unicOH1.5
Fhy_tri Fhy_triOH0.5
SURFACE_SPECIES
Fhy_triOH0.5 = Fhy_triOH0.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_triO-0.5 + H+ = Fhy_triOH+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_triO-0.5 + Na+ = Fhy_triONa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_triO-0.5 + H+ + NO3- = Fhy_triOHNO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_triO-0.5 + H+ + [N5]O3- = Fhy_triOH[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_triO-0.5 + H+ + Cl- = Fhy_triOHCl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_triO-0.5 + H+ + Perchlorate- = Fhy_triOHPerchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
Fhy_unieOH1.5 = Fhy_unieOH1.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_unieOH1.5 = Fhy_unieOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_unieOH-0.5 + H+ = Fhy_unieOH2+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_unieOH-0.5 + Na+ = Fhy_unieOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_unieOH-0.5 + H+ + NO3- = Fhy_unieOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unieOH-0.5 + H+ + [N5]O3- = Fhy_unieOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unieOH-0.5 + H+ + Cl- = Fhy_unieOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_unieOH-0.5 + H+ + Perchlorate- = Fhy_unieOH2Perchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
Fhy_unicOH1.5 = Fhy_unicOH1.5
-cd_music 0 0 0 0 0
log_k 0
Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+
-cd_music -0.5 0 0 0 0
log_k 10
Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5
-cd_music 1 0 0 0 0
log_k 8.06
Fhy_unicOH-0.5 + Na+ = Fhy_unicOHNa+0.5
-cd_music 0 1 0 0 0
log_k -0.60
Fhy_unicOH-0.5 + H+ + NO3- = Fhy_unicOH2NO3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unicOH-0.5 + H+ + [N5]O3- = Fhy_unicOH2[N5]O3-0.5
-cd_music 1 -1 0 0 0
log_k 7.38
Fhy_unicOH-0.5 + H+ + Cl- = Fhy_unicOH2Cl-0.5
-cd_music 1 -1 0 0 0
log_k 7.61
Fhy_unicOH-0.5 + H+ + Perchlorate- = Fhy_unicOH2Perchlorate-0.5
-cd_music 1 -1 0 0 0
log_k 6.36
2Fhy_unicOH-0.5 + 2H+ + CO3-2 = Fhy_unic2O2CO- + 2H2O
-cd_music 0.62 -0.62 0 0 0
log_k 21.50
2Fhy_unieOH-0.5 + UO2+2 = Fhy_unie2(OH)2UO2+
-cd_music 0.9 1.1 0 0 0
log_k 9.0
2Fhy_unieOH-0.5 + UO2+2 + H2O = Fhy_unie2(OH)2UO2OH + H+
-cd_music 0.9 0.1 0 0 0
log_k 3.30
2Fhy_unieOH-0.5 + UO2+2 + 2H2O = Fhy_unie2(OH)2UO2(OH)2- + 2H+
-cd_music 0.9 -0.9 0 0 0
log_k -5.3
2Fhy_unieOH-0.5 + UO2+2 + CO3-2 + H2O = Fhy_unie2(OH)2UO2CO3(OH)-2 + H+
-cd_music 0.9 -1.9 0 0 0
log_k 10.49
Fhy_unicOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unic(OCO2)UO2(CO3)2-3.5 + H2O
-cd_music 0.33 -3.33 0 0 0
log_k 36.63
Fhy_unieOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unie(OCO2)UO2(CO3)2-3.5 + H2O
-cd_music 0.33 -3.33 0 0 0
log_k 36.63
2Fhy_unieOH-0.5 + 3UO2+2 + 6H2O = Fhy_unie2(OH)2(UO2)3(OH)6- + 6H+
-cd_music 0.9 -0.9 0 0 0
log_k -15.8
2Fhy_unieOH-0.5 + 3UO2+2 + CO3-2 + 3H2O = Fhy_unie2(OH)2(UO2)3(OH)3CO3 + 3H+
-cd_music 0.9 0.1 0 0 0
log_k 14.6
END
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.001
Cl 0.001
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
SURFACE 1
Goe_uniOH1.5 3.5 98 0.1
Goe_triOH0.5 2.7
-cd_music
-sites_units density
-cap 0.85 0.75
SAVE surface 2
END
use surface 2
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.001
Cl 0.001
REACTION
Na2HAsO4 1
0.0001 in 1 step
PRINT
-selected_output true
SELECTED_OUTPUT
-reset false
-high_precision false
USER_PUNCH
-headings logNa pH I dissAs
10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999
20 totna = TOT("Na")
30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999
40 PUNCH logna, -la("H+"), mu, dissas
50 PRINT "NaT = ", totna
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
END
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.00215443469
Cl 0.00215443469
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
SURFACE 1
Goe_uniOH1.5 3.5 98 0.1
Goe_triOH0.5 2.7
-cd_music
-sites_units density
-cap 0.85 0.75
SAVE surface 2
END
use surface 2
SOLUTION 1
Temp 20
pH 3.8
units mol/kgw
Na 0.00215443469
Cl 0.00215443469
REACTION
Na2HAsO4 1
0.0001 in 1 step
PRINT
-selected_output true
SELECTED_OUTPUT
-reset false
-high_precision false
USER_PUNCH
-headings logNa pH I dissAs
10 IF (TOT("As") > 0) THEN dissas = TOT("As") ELSE dissas = -99999
20 totna = TOT("Na")
30 IF (totna > 0) THEN logna = LOG10(totna) ELSE logna = -99999
40 PUNCH logna, -la("H+"), mu, dissas
50 PRINT "NaT = ", totna
EQUILIBRIUM_PHASES 1
Fix_H+ -4 NaOH
-force_equality true
O2(g) -70
END
Reference in New Issue View Git Blame Copy Permalink