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PHREEQC problem

To: dlpark@xxxxxxxx
Subject: PHREEQC problem
From: Arvid Ödegaard-Jensen <arvid@xxxxxxxxxxxxxx>
Date: Mon, 16 Dec 2002 09:45:55 +0100

Dr. Parkhurst,

I have a problem with PHREEQEC.

I are using version 2.6.

The problem is that in the input file I say that the F^- concentration should be 5e-6, but when PHREEQEC is calculating the F^- concentration becomes 5.232e-006.

I attach the input file, output file, and the database.

Hope that you can solve the problem.

Regards

Arvid Ödegaard-Jensen

_______________________________________________________

Arvid Ödegaard-Jensen
Nuclear Chemistry/Department of Materials and Surface Chemistry
Chalmers University of Technology
S-412 96 Göteborg
Sweden
__________________________________________________________
email: arvid@xxxxxxxxxxxxxx tel: +46 31 772 2804 fax: +46 31 772 2931
__________________________________________________________

   Input file: phreeqec.in
  Output file: phreeqec.out
Database file: phreeqc.dat

------------------
Reading data base.
------------------

	SOLUTION_MASTER_SPECIES
	SOLUTION_SPECIES
	PHASES
	END
------------------------------------
Reading input data for simulation 1.
------------------------------------

	PRINT
		totals	true
		species	true
	KNOBS
		iterations	150
	TITLE
	SOLUTION 1
		units	mol/L
		pH	2.000000
		pe	0.000000
		temp	25.000000
		Ip	1.000000	charge
		S	1.000000e-04
		F	5.000000e-06
		Og	3.583300e-01
		K	1.000000e-04
	PHASES
		Fix_H+
		H+ = H+
		log_k	0.0
	EQUILIBRIUM_PHASES 1
		alunite	0.0	1.000000e+00
		Fix_H+	-2.000000e+0	IpOH	10
	END
-----
TITLE
-----



-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------

Initial solution 1.	

-----------------------------Solution composition------------------------------

	Elements           Molality       Moles

	F                5.232e-006  5.232e-006
	Ip               2.547e-001  2.547e-001  Charge balance
	K                1.046e-004  1.046e-004
	Og               3.749e-001  3.749e-001
	S                1.046e-004  1.046e-004

----------------------------Description of solution----------------------------

                                       pH  =   2.000    
                                       pe  =   0.000    
                        Activity of water  =   0.989
                           Ionic strength  =  2.686e-001
                       Mass of water (kg)  =  1.000e+000
                 Total alkalinity (eq/kg)  = -8.702e-001
                    Total carbon (mol/kg)  =  0.000e+000
                       Total CO2 (mol/kg)  =  0.000e+000
                      Temperature (deg C)  =  25.000
                  Electrical balance (eq)  =  4.314e-015
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   6
                                  Total H  = 1.118867e+002
                                  Total O  = 5.550867e+001

----------------------------Distribution of species----------------------------

	                                           Log       Log         Log 
	Species            Molality    Activity  Molality  Activity     Gamma

	H+               1.358e-002  1.000e-002    -1.867    -2.000    -0.133
	H2               6.655e-008  7.079e-008    -7.177    -7.150     0.027
	OH-              1.349e-012  9.936e-013   -11.870   -12.003    -0.133
	H2O              5.551e+001  9.891e-001    -0.005    -0.005     0.000
	O2               0.000e+000  0.000e+000   -78.116   -78.090     0.027
F               5.232e-006
	HF               4.765e-006  5.069e-006    -5.322    -5.295     0.027
	F-               4.664e-007  3.435e-007    -6.331    -6.464    -0.133
Ip              2.547e-001
	Ip+              2.547e-001  1.876e-001    -0.594    -0.727    -0.133
	IpOH             1.744e-017  1.856e-017   -16.758   -16.732     0.027
	Ip               1.764e-021  1.876e-021   -20.754   -20.727     0.027
K               1.046e-004
	K+               1.046e-004  7.216e-005    -3.980    -4.142    -0.161
Og              3.749e-001
	H2Og-            2.681e-001  1.974e-001    -0.572    -0.705    -0.133
	H3Og             1.068e-001  1.136e-001    -0.971    -0.945     0.027
	HOg-2            8.446e-005  2.486e-005    -4.073    -4.605    -0.531
	Og-3             5.764e-009  3.676e-010    -8.239    -9.435    -1.195
S               1.046e-004
	SO4-2            7.540e-005  2.219e-005    -4.123    -4.654    -0.531
	HSO4-            2.924e-005  2.153e-005    -4.534    -4.667    -0.133

------------------------------Saturation indices-------------------------------

	Phase               SI log IAP  log KT

	Fix_H+           -2.00   -2.00    0.00  H+

-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------

Reaction step 1.

Using solution 1.	
Using pure phase assemblage 1.	

-------------------------------Phase assemblage--------------------------------

                                                     Moles in assemblage
	Phase               SI log IAP  log KT    Initial      Final      Delta

	alunite           0.00   -1.63   -1.63 1.000e+000 9.431e-001-5.691e-002
	Fix_H+           -2.00   -2.00    0.00
		IpOH            is reactant    1.000e+001 1.023e+001 2.344e-001

-----------------------------Solution composition------------------------------

	Elements           Molality       Moles

	Al               1.704e-001  1.707e-001
	F                5.222e-006  5.232e-006
	Ip               2.030e-002  2.034e-002
	K                5.690e-002  5.701e-002
	Og               3.742e-001  3.749e-001
	S                1.137e-001  1.139e-001

----------------------------Description of solution----------------------------

                                       pH  =   2.000      Charge balance
                                       pe  =  -0.008      Adjusted to redox equilibrium
                        Activity of water  =   0.990
                           Ionic strength  =  4.363e-001
                       Mass of water (kg)  =  1.002e+000
                 Total alkalinity (eq/kg)  = -7.617e-001
                    Total carbon (mol/kg)  =  0.000e+000
                       Total CO2 (mol/kg)  =  0.000e+000
                      Temperature (deg C)  =  25.000
                  Electrical balance (eq)  =  5.599e-011
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  15
                                  Total H  = 1.119938e+002
                                  Total O  = 5.607097e+001

----------------------------Distribution of species----------------------------

	                                           Log       Log         Log 
	Species            Molality    Activity  Molality  Activity     Gamma

	H+               1.368e-002  1.000e-002    -1.864    -2.000    -0.136
	H2               6.642e-008  7.344e-008    -7.178    -7.134     0.044
	OH-              1.360e-012  9.945e-013   -11.866   -12.002    -0.136
	H2O              5.551e+001  9.900e-001    -0.004    -0.004     0.000
	O2               0.000e+000  0.000e+000   -78.164   -78.121     0.044
Al              1.704e-001
	AlHOg+           9.092e-002  6.648e-002    -1.041    -1.177    -0.136
	Al+3             3.236e-002  1.935e-003    -1.490    -2.713    -1.223
	AlSO4+           2.664e-002  1.948e-002    -1.574    -1.710    -0.136
	Al(SO4)2-        2.034e-002  1.487e-002    -1.692    -1.828    -0.136
	AlOg             1.200e-004  1.327e-004    -3.921    -3.877     0.044
	AlOH+2           6.856e-006  1.960e-006    -5.164    -5.708    -0.544
	AlF+2            5.221e-006  1.493e-006    -5.282    -5.826    -0.544
	Al(OH)2+         2.060e-009  1.506e-009    -8.686    -8.822    -0.136
	AlF2+            8.457e-011  6.184e-011   -10.073   -10.209    -0.136
	AlF3             7.851e-017  8.681e-017   -16.105   -16.061     0.044
	Al(OH)4-         2.542e-018  1.859e-018   -17.595   -17.731    -0.136
	AlF4-            4.485e-024  3.280e-024   -23.348   -23.484    -0.136
	AlF5-2           8.647e-034  2.473e-034   -33.063   -33.607    -0.544
F               5.222e-006
	AlF+2            5.221e-006  1.493e-006    -5.282    -5.826    -0.544
	HF               1.006e-009  1.112e-009    -8.997    -8.954     0.044
	F-               1.031e-010  7.539e-011    -9.987   -10.123    -0.136
	AlF2+            8.457e-011  6.184e-011   -10.073   -10.209    -0.136
	AlF3             7.851e-017  8.681e-017   -16.105   -16.061     0.044
	AlF4-            4.485e-024  3.280e-024   -23.348   -23.484    -0.136
	AlF5-2           8.647e-034  2.473e-034   -33.063   -33.607    -0.544
Ip              2.030e-002
	Ip+              2.030e-002  1.484e-002    -1.693    -1.828    -0.136
	IpOH             1.329e-018  1.469e-018   -17.876   -17.833     0.044
	Ip               1.367e-022  1.512e-022   -21.864   -21.820     0.044
K               5.690e-002
	K+               5.690e-002  3.719e-002    -1.245    -1.430    -0.185
Og              3.742e-001
	H2Og-            2.051e-001  1.500e-001    -0.688    -0.824    -0.136
	AlHOg+           9.092e-002  6.648e-002    -1.041    -1.177    -0.136
	H3Og             7.805e-002  8.630e-002    -1.108    -1.064     0.044
	AlOg             1.200e-004  1.327e-004    -3.921    -3.877     0.044
	HOg-2            6.602e-005  1.888e-005    -4.180    -4.724    -0.544
	Og-3             4.670e-009  2.792e-010    -8.331    -9.554    -1.223
S               1.137e-001
	SO4-2            3.362e-002  9.613e-003    -1.473    -2.017    -0.544
	AlSO4+           2.664e-002  1.948e-002    -1.574    -1.710    -0.136
	Al(SO4)2-        2.034e-002  1.487e-002    -1.692    -1.828    -0.136
	HSO4-            1.276e-002  9.330e-003    -1.894    -2.030    -0.136

------------------------------Saturation indices-------------------------------

	Phase               SI log IAP  log KT

	alunite           0.00   -1.63   -1.63  KAl3(SO4)2(OH)6
	Fix_H+           -2.00   -2.00    0.00  H+

------------------
End of simulation.
------------------

------------------------------------
Reading input data for simulation 2.
------------------------------------

-----------
End of run.
-----------

PRINT
	-totals	true
	-species	true
KNOBS
	-iterations	150
TITLE
SOLUTION 1
	units	mol/L
	pH	2.000000
	pe	0.000000
	temp	25.000000
	Ip	1.000000	charge
	S	1.000000e-04
	F	5.000000e-06
	Og	3.583300e-01
	K	1.000000e-04
PHASES
	Fix_H+
	H+ = H+
	log_k	0.0
EQUILIBRIUM_PHASES 1
	alunite	0.0	1.000000e+00
	Fix_H+	-2.000000e+0	IpOH	10
END

# This is a PHREEQC database file converted from
# PHREEQE format with PHCBC, PHreeqe to preeqeC (data)Base Converter
#
SOLUTION_MASTER_SPECIES
#
#element species		alk	element_gfw
#
H	H+ 	0.000000 	H 	1.007970
H(1)     H+             -1.     0.0
E	e- 	0.000000 	0.0 	0.000000
O	H2O 	0.000000 	O 	15.999400
O(-2)    H2O            0.0     0.0
K	K+ 	0.000000 	K 	39.098301
Al	Al+3 	0.000000 	Al 	26.981501
S	SO4-2 	0.000000 	S 	96.059998
F	F- 	0.000000 	F 	18.998400
Og	Og-3	0.000000	Og	12.000000
Im	Im 	0.000000 	Im 	40.000000
Ip	Ip 	0.000000 	Ip 	40.000000
Na	Na+ 	0.000000 	Na 	22.989799
#
SOLUTION_SPECIES
#
#1  H+
 H+ = H+
	logk	0.000000
	delta_h	0.000000	kcal

#2  e-
 e- = e-
	logk	0.000000
	delta_h	0.000000	kcal

#3  H2O
 H2O = H2O
	logk	0.000000
	delta_h	0.000000	kcal

#7  K+
 K+ = K+
	logk	0.000000
	delta_h	0.000000	kcal
	-gamma	3.500000	0.015000

#6  Na+
 Na+ = Na+
	logk	0.000000
	delta_h	0.000000	kcal

#10  Al+3
 Al+3 = Al+3
	logk	0.000000
	delta_h	0.000000	kcal

#16  SO4-2
 SO4-2 = SO4-2
	logk	0.000000
	delta_h	0.000000	kcal

# Im
 Im = Im
	logk	0.000000
	delta_h	0.000000	kcal

# Ip
 Ip = Ip
	logk	0.000000
	delta_h	0.000000	kcal

#20  F-
 F- = F-
	logk	0.000000
	delta_h	0.000000	kcal

#20  Og-3
 Og-3 = Og-3
	logk	0.000000
	delta_h	0.000000	kcal

#31  OH-
 H2O = OH- +  H+
	logk	-13.998000
	delta_h	13.345000	kcal

#32  O2_aq
2 H2O = O2 + 4 H+ + 4 e-
	logk	-86.080002
	delta_h	134.789993	kcal

#33  H2_aq
2 e- + 2 H+ = H2
	logk	-3.150000
	delta_h	-1.759000	kcal

#40  HSO4-
 SO4-2 + H+ = HSO4-
	logk	1.987000
	delta_h	4.910000	kcal

#41  S-2
# SO4-2 + 8 e- + 8 H+ = S-2 + 4 H2O
#	logk	20.735001
#	delta_h	-28.040001	kcal
#
#42  HS-
# SO4-2 + 8 e- + 9 H+ = HS- + 4 H2O
#	logk	33.652000
#	delta_h	-40.139999	kcal

#43  H2S
# SO4-2 + 8 e- + 10 H+ = H2S + 4 H2O
#	logk	40.644001
#	delta_h	-65.440002	kcal

#69  HF
 F- + H+ = HF
	logk	3.169000
	delta_h	3.460000	kcal

#70  HF2-
#2 F- + H+ = HF2-
#	logk	3.749000
#	delta_h	4.550000	kcal
#
#100  KSO4-
# SO4-2 + K+ = KSO4-
#	logk	0.850000
#	delta_h	2.250000	kcal

#150  AlOH+2
 Al+3 + H2O = AlOH+2 +  H+
	logk	-4.990000
	delta_h	11.900000	kcal

#151  Al(OH)2+
 Al+3 + 2 H2O = Al(OH)2+ + 2 H+
	logk	-10.100000
	delta_h	0.000000	kcal

#152  Al(OH)3
# Al+3 + 3 H2O = Al(OH)3 + 3 H+
#	logk	-16.000000
#	delta_h	0.000000	kcal

#153  Al(OH)4-
 Al+3 + 4 H2O = Al(OH)4- + 4 H+
	logk	-23.000000
	delta_h	44.060001	kcal

#154  AlSO4+
 SO4-2 + Al+3 = AlSO4+
	logk	3.020000
	delta_h	2.150000	kcal

#155  Al(SO4)2-
2 SO4-2 + Al+3 = Al(SO4)2-
	logk	4.920000
	delta_h	2.840000	kcal

#156  AlF+2
 F- + Al+3 = AlF+2
	logk	7.010000
	delta_h	0.000000	kcal

#157  AlF2+
2 F- + Al+3 = AlF2+
	logk	12.750000
	delta_h	20.000000	kcal

#158  AlF3
3 F- + Al+3 = AlF3
	logk	17.020000
	delta_h	2.500000	kcal

#159  AlF4-
4 F- + Al+3 = AlF4-
	logk	19.719999
	delta_h	0.000000	kcal

#  AlF5-2
5 F- + Al+3 = AlF5-2
	logk	19.719999
	delta_h	0.000000	kcal

#  AlOg
 Al+3 + Og-3 = AlOg
	logk	8.39
	delta_h	0.000000	kcal

#  AlHOg+
 Al+3 + H+ + Og-3 = AlHOg+
	logk	13.09
	delta_h	0.000000	kcal

#  HOg-2
 H+ + Og-3 = HOg-2
	logk	6.83
	delta_h	0.000000	kcal

#  H2Og-
 H+ + HOg-2 = H2Og-
	logk	5.90
	delta_h	0.000000	kcal

#  H3Og
 H+ + H2Og- = H3Og
	logk	1.76
	delta_h	0.000000	kcal

#  H3Og
# H3Og = H+ + H2Og-
#	logk	-1.76
#	delta_h	0.000000	kcal
#
#  H2Og-
# H2Og- = H+ + HOg-2
#	logk	-5.90
#	delta_h	0.000000	kcal
#
#  HOg-2
# HOg-2 = H+ + Og-3
#	logk	-6.83
#	delta_h	0.000000	kcal

#300  Im-
 Im + e- = Im- 
	logk	20.000000
	delta_h	0.000000	kcal

#301  Ip+
 Ip = Ip+ + e-
	logk	20.000000
	delta_h	0.000000	kcal

# IpOH
	Ip+ + H2O = IpOH + H+
	log_k	-18.00
	delta_h	0.000000	kcal

# ImH
	Im- + H2O = ImH + OH-
	log_k	-28.00
	delta_h	0.000000	kcal

#
PHASES
#
alunite
KAl3(SO4)2(OH)6 + 6 H+ = 3 Al+3 + K+ + 2 SO4-2 + 6 H2O
	logk	-1.63
	delta_h	0.000000	kcal


#jurbanite
#Al(SO4)(OH) + H+ = Al+3 + SO4-2 + H2O
#	logk	-3.52
#	delta_h	0.000000	kcal
#
#basaluminite
#Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O
#	logk	24.3
#	delta_h	0.000000	kcal
#
#gibbsite
#Al(OH)3 + 3 H+ = Al+3 + 3 H2O
#	logk	9.35
#	delta_h	0.000000	kcal
#

END

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