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Using React - reaction doent finis


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Hi,

 

I have been working with react, trying to simulate a batch test. It just take 12 minutes. For these i calculate the interaction areas of minerales, because they passed for a milling and its final size is around 110 um and the water basis is from chemical analysis ICP and IC. I use some reaction rates from other works, and my results arent that i was expected.

How it test isn´t open i didn´t buffered the O2 and i put a inicial condition expecting that it consume with Fe++. But, i can see that the fO2 is increasing and the pH the same, and some minerales have a negative area reacted, i can´t understand why it happen, its not logical i think. The reaction finished before the 12 minutes to.

If you could help me, it would be great because i have try many possibilities and nothing have worked.

 

Here is the code:

 

> time start = 0 min, end = 12 min

> temperature = 25 C

> H2O = 1 kg

> Ca++ = 122 mg/l

> Fe++ = .002 mg/l

> Mg++ = 16.33 mg/l

> Sr++ = .84 mg/l

> K+ = 11.01 mg/l

> Na+ = 37.29 mg/l

> Li+ = .01 mg/l

> F- = .16 mg/l

> Cl- = 108.33 mg/l

> balance on Cl-

> NO3- = 7.13 mg/l

> HCO3- = 144.7 mg/l

> SO4-- = 240 mg/l

> pH = 7.204

> SiO2(aq) = 1e-4 mg/l

> Al+++ = 1e-4 mg/l

> O2(aq) = 8.7 mg/l

> kinetic Magnetite 6 g rate_con = 1.659e-11 surface = 59.17

> kinetic "Sanidine high" 87.35 g rate_con = 6.3097e-22 surface = 107.49

> kinetic "Albite high" 303.6 g rate_con = 1.122e-11 surface = 105.43

> kinetic Anorthite 54.6 g rate_con = 3.8904e-12 surface = 99.7

> kinetic Pyrophyllite 32.2 g rate_con = 3.89e-15 surface = 131335

> kinetic Clinochl-14A 37.35 g rate_con = 3.01e-13 surface = 103.44

> kinetic Gypsum .1 g rate_con = .00162181 surface = 119.641

> kinetic Phlogopite 67.55 g rate_con = 2.818e-13 surface = 89.85

> react .15 mg/l of Fe++

> dump

> printout surfaces = short gases = short basis = short orig_bas = short elements = short reactions = short

> delxi = .1 linear

> delQ = .01

> epsilon = 5e-11

> itmax0 = 1000

> itmax = 100

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I have tried just with the minerals that have a slower kinetic rate and the program converged, but.. how can add the gypsum and pyrite without make the system colapse in one point before the 12 minutes?

 

thanks for your responses and advices.

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Hi Pia,

 

I ran your original script using version 9.0.7 without a problem. The gypsum dissolves very quickly, but the model continues to 12 minutes as it should.

 

Could you perhaps explain what you expect to see in the model, and while you feel the model is incorrect? What is the purpose of this model? Are you trying to look at Fe++ oxidation?

 

Regards,

 

Brian Farrell

Aqueous Solutions LLC

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