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To: <dlpark@xxxxxxxx>
Subject: Help
From: <mutitis@xxxxxxxxxx>
Date: Thu, 20 Mar 2003 09:50:10 -0500

Hello,
My name is Samuel Mutiti with Miami University, Oxfrod Ohio. I am trying
to run a simple speciation program using the win version of phreeqc that I
downloaded from your website. The problem I am having is that I am not
sure of how to write the program. So far I have been using the webphreeq
at http://www.ndsu.nodak.edu/webphreeq/. The only problem with this
webphreeq is that we are not getting the sulphide phases precipitating
when we expect to see sulphides. The other problem is that its limited on
what you can enter e.g you cannot enter both sulphide and sulphate
concentrations at the same time. I don't trust the our pe values so I
would like to let the program compute them using the sulphide/sulphate
ratios. I am attaching one of the outputs from for lake Fryxcell (which
shows the inputs). I am very thankful for your time and help.

Best Regards

Samuel Mutiti
Miami University. IES
Tel: (home) 513 6647702
Tel: (work) 513 529 3227
mutitis@xxxxxxxxxx

WEB-PHREEQ: Output for a Single Solution Using Simple Speciation and the WATEQ4F DatabaseDatabase file:  wateq4f.dat

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

	SOLUTION_MASTER_SPECIES
	SOLUTION_SPECIES
	PHASES
	EXCHANGE_MASTER_SPECIES
	EXCHANGE_SPECIES
	SURFACE_MASTER_SPECIES
	SURFACE_SPECIES
	RATES
	END
------------------------------------
Reading input data for simulation 1.
------------------------------------

	TITLE 17M FRYXCELL
	SOLUTION 1
		pH 7.77
		temp 0
		pe 12.43
		density 1
		units mmol/L
		Al .000320
		Cd .0000000
		Ca 3.49
		C 26.011 as HCO3
		Cl 129.75
		Cu(2) .0000
		Fe(2) .000766
		Mg 13.99
		Mn(2) .00324
		K 4.86
		Na 117.44
		S 1.20 as HS-
	END
-----
TITLE
-----

 17M FRYXCELL

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

Initial solution 1.	

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

	Elements           Molality       Moles

	Al                3.231e-07   3.231e-07
	C                 2.626e-02   2.626e-02
	Ca                3.524e-03   3.524e-03
	Cl                1.310e-01   1.310e-01
	Fe(2)             7.734e-07   7.734e-07
	K                 4.907e-03   4.907e-03
	Mg                1.413e-02   1.413e-02
	Mn(2)             3.271e-06   3.271e-06
	Na                1.186e-01   1.186e-01
	S                 1.212e-03   1.212e-03

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

                                       pH  =   7.770    
                                       pe  =  12.430    
                        Activity of water  =   0.995
                           Ionic strength  =   1.728e-01
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.538e-02
                       Total CO2 (mol/kg)  =   2.626e-02
                      Temperature (deg C)  =   0.000
                  Electrical balance (eq)  =  -1.470e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =   9
                                  Total H  = 1.110374e+02
                                  Total O  = 5.558877e+01

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

	                                           Log       Log         Log 
	Species            Molality    Activity  Molality  Activity     Gamma

	OH-               8.799e-08   6.694e-08    -7.056    -7.174    -0.119
	H+                2.100e-08   1.698e-08    -7.678    -7.770    -0.092
	H2O               5.551e+01   9.950e-01    -0.002    -0.002     0.000
Al               3.231e-07
	Al(OH)4-          3.170e-07   2.412e-07    -6.499    -6.618    -0.119
	Al(OH)2+          3.417e-09   2.600e-09    -8.466    -8.585    -0.119
	Al(OH)3           2.414e-09   2.512e-09    -8.617    -8.600     0.017
	AlOH+2            2.153e-10   7.212e-11    -9.667   -10.142    -0.475
	Al+3              8.095e-12   6.911e-13   -11.092   -12.160    -1.069
	AlSO4+            5.646e-13   4.295e-13   -12.248   -12.367    -0.119
	Al(SO4)2-         4.403e-15   3.350e-15   -14.356   -14.475    -0.119
	AlHSO4+2          1.697e-21   5.685e-22   -20.770   -21.245    -0.475
C(-4)            0.000e+00
	CH4               0.000e+00   0.000e+00  -136.604  -136.587     0.017
C(4)             2.626e-02
	HCO3-             2.278e-02   1.736e-02    -1.642    -1.760    -0.118
	MgHCO3+           1.201e-03   9.138e-04    -2.920    -3.039    -0.119
	CO2               1.079e-03   1.123e-03    -2.967    -2.950     0.017
	NaHCO3            8.375e-04   8.715e-04    -3.077    -3.060     0.017
	CaHCO3+           1.713e-04   1.303e-04    -3.766    -3.885    -0.119
	CO3-2             7.133e-05   2.404e-05    -4.147    -4.619    -0.472
	MgCO3             7.023e-05   7.308e-05    -4.153    -4.136     0.017
	CaCO3             3.576e-05   3.721e-05    -4.447    -4.429     0.017
	NaCO3-            1.326e-05   1.009e-05    -4.877    -4.996    -0.119
	MnHCO3+           8.976e-07   6.829e-07    -6.047    -6.166    -0.119
	MnCO3             8.100e-07   8.429e-07    -6.092    -6.074     0.017
	FeHCO3+           2.928e-07   2.228e-07    -6.533    -6.652    -0.119
	FeCO3             7.112e-08   7.400e-08    -7.148    -7.131     0.017
Ca               3.524e-03
	Ca+2              3.270e-03   1.136e-03    -2.486    -2.945    -0.459
	CaHCO3+           1.713e-04   1.303e-04    -3.766    -3.885    -0.119
	CaSO4             4.727e-05   4.918e-05    -4.325    -4.308     0.017
	CaCO3             3.576e-05   3.721e-05    -4.447    -4.429     0.017
	CaOH+             1.452e-08   1.105e-08    -7.838    -7.957    -0.119
	CaHSO4+           5.121e-12   3.896e-12   -11.291   -11.409    -0.119
Cl               1.310e-01
	Cl-               1.310e-01   9.577e-02    -0.883    -1.019    -0.136
	MnCl+             2.264e-07   1.722e-07    -6.645    -6.764    -0.119
	FeCl+             2.230e-08   1.697e-08    -7.652    -7.770    -0.119
	MnCl2             6.919e-09   7.200e-09    -8.160    -8.143     0.017
	MnCl3-            2.496e-10   1.899e-10    -9.603    -9.721    -0.119
Fe(2)            7.734e-07
	Fe+2              3.831e-07   1.283e-07    -6.417    -6.892    -0.475
	FeHCO3+           2.928e-07   2.228e-07    -6.533    -6.652    -0.119
	FeCO3             7.112e-08   7.400e-08    -7.148    -7.131     0.017
	FeCl+             2.230e-08   1.697e-08    -7.652    -7.770    -0.119
	FeSO4             3.728e-09   3.879e-09    -8.429    -8.411     0.017
	FeOH+             4.067e-10   3.094e-10    -9.391    -9.509    -0.119
	Fe(OH)2           1.381e-14   1.437e-14   -13.860   -13.842     0.017
	FeHSO4+           5.784e-16   4.400e-16   -15.238   -15.357    -0.119
	Fe(OH)3-          3.146e-17   2.393e-17   -16.502   -16.621    -0.119
	Fe(HS)2           0.000e+00   0.000e+00  -268.422  -268.405     0.017
	Fe(HS)3-          0.000e+00   0.000e+00  -401.481  -401.600    -0.119
H(0)             0.000e+00
	H2                0.000e+00   0.000e+00   -43.449   -43.432     0.017
K                4.907e-03
	K+                4.901e-03   3.583e-03    -2.310    -2.446    -0.136
	KSO4-             5.755e-06   4.378e-06    -5.240    -5.359    -0.119
Mg               1.413e-02
	Mg+2              1.271e-02   4.677e-03    -1.896    -2.330    -0.434
	MgHCO3+           1.201e-03   9.138e-04    -2.920    -3.039    -0.119
	MgSO4             1.461e-04   1.520e-04    -3.835    -3.818     0.017
	MgCO3             7.023e-05   7.308e-05    -4.153    -4.136     0.017
	MgOH+             1.113e-07   8.465e-08    -6.954    -7.072    -0.119
Mn(2)            3.271e-06
	Mn+2              1.318e-06   4.414e-07    -5.880    -6.355    -0.475
	MnHCO3+           8.976e-07   6.829e-07    -6.047    -6.166    -0.119
	MnCO3             8.100e-07   8.429e-07    -6.092    -6.074     0.017
	MnCl+             2.264e-07   1.722e-07    -6.645    -6.764    -0.119
	MnSO4             1.255e-08   1.306e-08    -7.901    -7.884     0.017
	MnCl2             6.919e-09   7.200e-09    -8.160    -8.143     0.017
	MnCl3-            2.496e-10   1.899e-10    -9.603    -9.721    -0.119
	MnOH+             9.448e-11   7.188e-11   -10.025   -10.143    -0.119
	Mn(OH)3-          1.849e-18   1.407e-18   -17.733   -17.852    -0.119
Na               1.186e-01
	Na+               1.176e-01   8.928e-02    -0.930    -1.049    -0.120
	NaHCO3            8.375e-04   8.715e-04    -3.077    -3.060     0.017
	NaSO4-            1.385e-04   1.054e-04    -3.859    -3.977    -0.119
	NaCO3-            1.326e-05   1.009e-05    -4.877    -4.996    -0.119
O(0)             9.053e-15
	O2                4.527e-15   4.710e-15   -14.344   -14.327     0.017
S(-2)            0.000e+00
	HS-               0.000e+00   0.000e+00  -135.113  -135.232    -0.119
	H2S               0.000e+00   0.000e+00  -135.667  -135.650     0.017
	S6-2              0.000e+00   0.000e+00  -137.060  -137.343    -0.283
	S5-2              0.000e+00   0.000e+00  -137.369  -137.681    -0.312
	S4-2              0.000e+00   0.000e+00  -137.594  -137.942    -0.348
	S-2               0.000e+00   0.000e+00  -140.717  -141.192    -0.475
	S3-2              0.000e+00   0.000e+00  -141.049  -141.441    -0.393
	S2-2              0.000e+00   0.000e+00  -142.320  -142.755    -0.435
	Fe(HS)2           0.000e+00   0.000e+00  -268.422  -268.405     0.017
	Fe(HS)3-          0.000e+00   0.000e+00  -401.481  -401.600    -0.119
S(6)             1.212e-03
	SO4-2             8.740e-04   2.799e-04    -3.058    -3.553    -0.494
	MgSO4             1.461e-04   1.520e-04    -3.835    -3.818     0.017
	NaSO4-            1.385e-04   1.054e-04    -3.859    -3.977    -0.119
	CaSO4             4.727e-05   4.918e-05    -4.325    -4.308     0.017
	KSO4-             5.755e-06   4.378e-06    -5.240    -5.359    -0.119
	MnSO4             1.255e-08   1.306e-08    -7.901    -7.884     0.017
	FeSO4             3.728e-09   3.879e-09    -8.429    -8.411     0.017
	HSO4-             3.749e-10   2.852e-10    -9.426    -9.545    -0.119
	CaHSO4+           5.121e-12   3.896e-12   -11.291   -11.409    -0.119
	AlSO4+            5.646e-13   4.295e-13   -12.248   -12.367    -0.119
	Al(SO4)2-         4.403e-15   3.350e-15   -14.356   -14.475    -0.119
	FeHSO4+           5.784e-16   4.400e-16   -15.238   -15.357    -0.119
	AlHSO4+2          1.697e-21   5.685e-22   -20.770   -21.245    -0.475

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

	Phase               SI log IAP  log KT

	Al(OH)3(a)       -1.43   11.14   12.58  Al(OH)3
	AlumK           -16.08  -21.74   -5.65  KAl(SO4)2:12H2O
	Alunite          -1.40    0.57    1.97  KAl3(SO4)2(OH)6
	Anhydrite        -2.13   -6.50   -4.37  CaSO4
	Aragonite         0.65   -7.56   -8.22  CaCO3
	Artinite         -5.28    6.25   11.53  MgCO3:Mg(OH)2:3H2O
	Basaluminite      2.78   25.48   22.70  Al4(OH)10SO4
	Birnessite        5.98   49.58   43.60  MnO2
	Boehmite          0.67   11.15   10.47  AlOOH
	Brucite          -5.45   13.21   18.66  Mg(OH)2
	Calcite           0.82   -7.56   -8.38  CaCO3
	CH4(g)         -133.95 -181.75  -47.80  CH4
	CO2(g)           -1.84  -20.16  -18.32  CO2
	Diaspore          2.61   11.15    8.53  AlOOH
	Dolomite          1.94  -14.51  -16.46  CaMg(CO3)2
	Dolomite(d)       1.28  -14.51  -15.80  CaMg(CO3)2
	Epsomite         -3.57   -5.90   -2.33  MgSO4:7H2O
	FeS(ppt)       -130.44 -172.04  -41.60  FeS
	Gibbsite          1.50   11.14    9.64  Al(OH)3
	Gypsum           -1.89   -6.50   -4.62  CaSO4:2H2O
	H2(g)           -40.40  -40.40    0.00  H2
	H2O(g)           -2.22   -0.00    2.22  H2O
	H2S(g)         -134.96 -180.68  -45.72  H2S
	Halite           -3.59   -2.07    1.52  NaCl
	Hausmannite       0.16   67.95   67.78  Mn3O4
	Huntite          -0.17  -28.41  -28.24  CaMg3(CO3)4
	Hydromagnesite   -9.34  -14.60   -5.26  Mg5(CO3)4(OH)2:4H2O
	Jurbanite        -4.72   -7.95   -3.23  AlOHSO4
	Mackinawite    -129.71 -172.04  -42.33  FeS
	Magnesite         0.67   -6.95   -7.62  MgCO3
	Manganite         4.04   29.38   25.34  MnOOH
	Melanterite      -7.89  -10.46   -2.57  FeSO4:7H2O
	Mirabilite       -3.29   -5.67   -2.39  Na2SO4:10H2O
	MnCl2:4H2O       -9.95   -8.40    1.54  MnCl2:4H2O
	MnS(Green)     -138.01 -171.50  -33.49  MnS
	MnSO4           -13.62   -9.91    3.71  MnSO4
	Nahcolite        -2.01  -13.44  -11.43  NaHCO3
	Natron           -4.37   -6.74   -2.37  Na2CO3:10H2O
	Nesquehonite     -1.72   -6.96   -5.23  MgCO3:3H2O
	Nsutite           7.02   49.58   42.56  MnO2
	O2(g)           -11.49   80.80   92.29  O2
	Portlandite     -12.29   12.59   24.88  Ca(OH)2
	Pyrite         -217.72 -312.32  -94.60  FeS2
	Pyrochroite      -6.02    9.18   15.20  Mn(OH)2
	Pyrolusite        3.83   49.58   45.75  MnO2
	Rhodochrosite     0.06  -10.97  -11.03  MnCO3
	Rhodochrosite(d)  -0.58  -10.97  -10.39  MnCO3
	Siderite         -0.79  -11.51  -10.72  FeCO3
	Siderite(d)(3)   -1.06  -11.51  -10.45  FeCO3
	Sulfur         -100.78 -140.28  -39.51  S
	Thenardite       -5.51   -5.65   -0.14  Na2SO4
	Thermonatrite    -7.03   -6.72    0.31  Na2CO3:H2O
	Trona            -9.94  -20.16  -10.22  NaHCO3:Na2CO3:2H2O

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

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

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

No memory leaks

Title: WEB-PHREEQ: Input Form for a Single Solution Using Simple Speciation and the WATEQ4F Database

Department of Geosciences
North Dakota State University
WEB-PHREEQ:
Input Form for a Single Solution Using Simple Speciation and the WATEQ4F Database

Step 2
Please fill in the boxes for which you have data. In some cases (e.g. sulfur) you will have a choice of units or species.
Empty boxes will be ignored or set to their default values.

Title:

Environmental Conditions
pH	fixed floating	Oxidation state	pe Eh(volts)	T (°C)
Density (g/cc)		log pO₂ (bars)		log P_CO2 (bars)

Concentration Units:

ppm mg/L mol/L mmol/L mol/kgw mmol/kgw

Major and commonly analyzed elements
Alkalinity	Ca	Na
K	Mg	Cl
Fe	Fe(2)	Fe(3)

C		C CO2 CH4 HCO3-1 CO3-2	S		S SO4 H2S HS-	Si		Si SiO2
			N		N, nitrogen N(5), nitrate N(3), nitrite N(0),dissolved N N(-3), ammonia

Minor and trace elements
Al		Ag		B		Ba
Br		Cd		Cu		Cu(1)
Cu(2)		Cs		e-		F
Humate		H+		H(0)		H₂
I		Li		Mn		Mn(2)
Mn(3)		Mn(6)		Mn(7)		Ni
O(0)		O		O(-2)		P
Pb		Rb		Sr		Zn
	U		U(3)		U(4)
		U(5)		U(6)
	Se		Se Se(-2) Se(4) Se(6)	As		H3AsO3 H3AsO4

Step 3
Select what type of output you wish to have WEB-PHREEQ generate.

Output Options
Input File	Generate just the input file for use with PHREEQ.
Full Output	Run PHREEQ using the parameters that have been entered, and display the output from PHREEQ.


Start Over

B. Saini-Eidukat
North Dakota State University
Geochemistry
Geology 428/628

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