I am trying to model the kinetic dissolution of limestone using Kinetic Calcite. The specific command I am using is:
75 gram of Calcite by kinetic rate law
Rate law = "rate_con * surface * (0.30*molality('CO3--')/Ksp - molality('Ca++'))"
Rate constant = 2.7e-6 mol/cm2 sec
Specific surface area = 3.37 cm2/g
REACT runs for some time and seems to end normally. However, the printd output (View Results) only contains information for Step 0. (See below)
I am wondering what is causing this - This is the first time I have used the kinetic part of REACT, so please let me know if I did something dumb so that i can correct.
output and input below (in that order) --
OUTPUT
Step # 0 Xi = 0.0000
Time = 0 secs (0 days)
Temperature = 25.0 C Pressure = 1.013 bars
pH = 6.250
Ionic strength = 0.002195
Activity of water = 0.999937
Solvent mass = 1.000000 kg
Solution mass = 1.000104 kg
Solution density = 1.013 g/cm3
Chlorinity = 0.001790 molal
Dissolved solids = 104 mg/kg sol'n
Rock mass = 0.075000 kg
Carbonate alkalinity= 0.54 mg/kg as CaCO3
moles moles grams cm3
Reactants remaining reacted reacted reacted
----------------------------------------------------------------------------
Calcite 0.7493 0.0000 0.0000 0.0000
Kinetic rate const. sp. surface net surface rxn rate
mineral rxns (mol/cm2 s) area (cm2/g) area (cm2) (mol/kg sec)
----------------------------------------------------------------------------
Calcite 2.000e-006 3.370 252.7 1.#IO
No minerals in system.
Aqueous species molality mg/kg sol'n act. coef. log act.
---------------------------------------------------------------------------
Cl- 0.001787 63.34 0.9490 -2.7706
Na+ 0.0009999 22.99 0.9498 -3.0224
Ca++ 0.0003970 15.91 0.8180 -3.4884
CO2(aq) 1.341e-005 0.5900 1.0000 -4.8726
HCO3- 1.080e-005 0.6591 0.9501 -4.9886
CaCl+ 2.906e-006 0.2195 0.9498 -5.5591
H+ 5.900e-007 0.0005946 0.9531 -6.2500
CaHCO3+ 5.847e-008 0.005910 0.9506 -7.2551
NaCl 4.051e-008 0.002367 1.0000 -7.3925
OH- 1.931e-008 0.0003283 0.9494 -7.7368
NaHCO3 1.312e-008 0.001102 1.0000 -7.8820
(only species > 1e-8 molal listed)
Mineral saturation states
log Q/K log Q/K
----------------------------------------------------------------
(only minerals with log Q/K > -3 listed)
Gases fugacity log fug.
-----------------------------------------------
Steam 0.03131 -1.504
CO2(g) 0.0003800 -3.420
In fluid Sorbed Kd
Original basis total moles moles mg/kg moles mg/kg L/kg
-------------------------------------------------------------------------------
Ca++ 0.000400 0.000400 16.0
Cl- 0.00179 0.00179 63.4
H+ 1.40e-005 1.40e-005 0.0141
H2O 55.5 55.5 1.00e+006
HCO3- 2.43e-005 2.43e-005 1.48
Na+ 0.00100 0.00100 23.0
Elemental composition In fluid Sorbed
total moles moles mg/kg moles mg/kg
-------------------------------------------------------------------------------
Calcium 0.0004000 0.0004000 16.03
Carbon 2.429e-005 2.429e-005 0.2917
Chlorine 0.001790 0.001790 63.44
Hydrogen 111.0 111.0 1.119e+005
Oxygen 55.51 55.51 8.880e+005
Sodium 0.001000 0.001000 22.99
INPUT:
Options: Debye-Huckel
Reaction runs from 0 days to 1 days
Temperature is 25 C
Thermo dataset: c:\program files\gwb\gtdata\thermo.dat
Basis is:
H2O 1 free kg
CO2(g) (swapped for HCO3-) .00038 fugacity
Na+ .001 molarity
Cl- .001 molarity (charge balance species)
Ca++ 4e-4 molarity
H+ 6.25 pH
Reactants:
75 gram of Calcite by kinetic rate law
Rate law = "rate_con * surface * (0.30*molality('CO3--')/Ksp - molality('Ca++'))"
Rate constant = -2e-6 mol/cm2 sec
Specific surface area = 3.37 cm2/g