Re: bernd

["Bernd Ehret" <bernd.ehret@xxxxxxxxxxxxx>]

Hallo Mr. Parkhurst,

 

we have a small conversion-problem with SO4, please see output:

 

Database file: E:\...............\Wateq4f.Amm

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Reading data base.

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SOLUTION_MASTER_SPECIES

SOLUTION_SPECIES

PHASES

EXCHANGE_MASTER_SPECIES

EXCHANGE_SPECIES

SURFACE_MASTER_SPECIES

SURFACE_SPECIES

END

------------------------------------

Reading input data for simulation 1.

.....

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Reading input data for simulation 2.

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TITLE Mischung

SOLUTION 0

units mg/l

temp 10.5

pH 6.3

pe 4.5

redox Fe(2)/Fe(3)

density 1.000

O(0) 0.1

Na 6.0

K 3.0

Mg 12.8

Ca 120.0

Alkalinity 31.0 as HCO3

Cl 10.0

S(6) 400.0 as SO4 charge

N(5) 0.06

N(3) 0.01

Amm 2.03 as AmmH+

P 0.1

Si 10.0

Al 0.35

Mn 0.05

Fe(2) 85.8

Fe(3) 0.001

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Beginning of initial solution calculations.

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Initial solution 0. Start-Parametersatz GW-Zustrom von SW zum SB Lohsa II

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

Elements Molality Moles

Al 1.298e-005 1.298e-005

Alkalinity 5.084e-004 5.084e-004

Amm 1.069e-004 1.069e-004

Ca 2.996e-003 2.996e-003

Cl 2.823e-004 2.823e-004

Fe(2) 1.537e-003 1.537e-003

Fe(3) 1.792e-008 1.792e-008

K 7.677e-005 7.677e-005

Mg 5.268e-004 5.268e-004

Mn 9.107e-007 9.107e-007

N(3) 7.144e-007 7.144e-007

N(5) 4.287e-006 4.287e-006

Na 2.612e-004 2.612e-004

O(0) 6.254e-006 6.254e-006

P 3.231e-006 3.231e-006

S(6) 4.904e-003 4.904e-003 Charge balance

Si 1.665e-004 1.665e-004

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

pH = 6.300

pe = 4.500

Activity of water = 1.000

Ionic strength = 1.662e-002

Mass of water (kg) = 1.000e+000

Total carbon (mol/kg) = 1.045e-003

Total CO2 (mol/kg) = 1.045e-003

Temperature (deg C) = 10.500

Electrical balance (eq) = 5.204e-017

Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00

Iterations = 11

Total H = 1.110137e+002

Total O = 5.552913e+001

---------------------------------Redox couples---------------------------------

Redox couple pe Eh (volts)

Fe(2)/Fe(3) 2.3618 0.1329

N(3)/N(5) 9.1940 0.5174

O(-2)/O(0) 15.1069 0.8502

 

in wateq4f:    S(6) SO4-2 0.0 96.0616

if one compute SO4[mg/l] = 400 / 4.904e-003 = 81566

but shouldn't it be 96000 ??

 

I became nervously for my results from SELECTED_OUTPUT

where I had put for sulfate in mg/l: TOT("S(6)")*81360

Please, can you help me?

 

Thanks

Bernd

 

Bernd Ehret
University Cottbus
P.O.B. 101344
03013 Cottbus
fon:+49 (0) 355 / 69 - 4576
fax: +49 (0) 355 / 69 - 4235
email: bernd.ehret@xxxxxxxxxxxxx