Hi.
I am trying to reproduce the simulation of pyrite oxidation in 1-D porous media flow system by Xu et al (2000) for the training of GWB.
Given conditions for the simulation are as below, only.
[Domain]
length (x), 2m; height (z), 1cm; width (y), 1.0 cm; nodes, 40; discharge, 0.02m/day
[Medium]
porosity, 40%
[Reactants]
Kinetic; Pyrite, 9 volume%
surface area, 0.587 cm2/g
rate constant, 4e-15 mol/cm2 sec, or (range from 2e-17 to 2e-14 mol/cm2 sec)
[initial]
O2(aq), 1.0e-70 mol/L
time, 3 days
[inlet]
O2(aq), 2.53e-4 mol/L
Although I conducted the X1t simulation, I cannot acquired the result; even if I tried the simulation with the addition of the values of Fe++ and SO-- (demanded by the program), H+(initially pH 7, maybe), Na+ and Cl- (demanded by the program for charge balance) and so on, according to error messages.
Final error message is about large residual, and of course no plot data.
The result of the paper shows that the pH value of the water changed from nutrality to around 3.8.
I hope to acquire the result of the variation of pH derived from pyrite oxidation with time.
How should I deal with this case?
Reference
Xu et al (2000) Transport in Porous Media 39: 25-56.