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Exit: react stop: no species


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Personally i only have a Students version of GWB but at work, a collegue has the standart version 10.0.10 which we use to model reaction paths. To beginn with, we want to cool a fluid of known composition from 230 to 110 °C which is a simple case. For our modeling, we will use the current thermoddem database (http://thermoddem.brgm.fr/) due to the included species.

 

At first we succesfully cooled the fluid with standart parameters. If we constrain the fluid useing the flow-through and/or dump command, the following error arrises:

 

Exit: React stop: no species

React is ending

 

. We have tried to decrease deltaxi from 0.01 to 0.001 and 0.0001 as this was stated in a previous forum post to possibly solve this problem. However, this made no difference.

 

 

The commands used are:

data = "C:\Program Files\Gwb\Gtdata\thermo_thermoddem_lvl2_no-org_11dec14.tdat" verify

pH=5.0
temperature initial = 230, final = 110
swap e- for O2(aq)
e- = -100 mV

Na+ = 27.5 g/l
K+ = 3.25 g/l
Ca++ = 6.9 g/l
Mg++ = 125 mg/l
Cl- = 59 g/l
SO4-- = 59 mg/l
Br- as Br = 220 mg/l
F- as F = 4.5 mg/l
Sr++ as Sr = 450 mg/l
Li+ as Li = 140 mg/l
Mn++ as Mn = 15 mg/l
Ba++ as Ba = 10 mg/l
Fe++ as Fe = 100 mg/l
B(OH)3(aq) as B = 35 mg/l
H4SiO4(aq) as Si = 213 mg/l
Al+++ as Al = 6 mg/l
H2AsO4- as As = 6 mg/l
Al+++ as Al = 0.05 mg/l
Rb+ as Rb = 22 mg/l
Cs+ as Cs = 14 mg/l
Ge(OH)4(aq) = 53 ug/l
Be++ as Be = 30 ug/l
Ni++ as Ni = 100 ug/l
Cu++ as Cu = 45 ug/l
Co++ as Co = 50 ug/l
CrO4-- as Cr = 40 ug/l
Cd++ as Cd = 10 ug/l
Zn++ as Zn = 3000 ug/l
Ti(OH)4(aq) as Ti = 200 ug/l
Pb++ as Pb = 300 ug/l
HCO3- = 85 mg/l

balance on HCO3-
dxplot 0
dump
flow-through

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Guest Melika Sharifi

Dear M.Scharrer,

 

Thanks for bringing the error to our attention. We are looking into your problem, and will post a response here as soon as possible.

 

Thanks,

 

Melika Sharifi

Aqueous Solutions LLC

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Guest Melika Sharifi

Dear M.Scharrer,

 

I took a look at your script and think there might be a problem with the log Ks for one of the minerals in the dataset you’re using. The Saponite(SapCa) mineral appears to be unusually stable.

 

I first looked at the initial state of your system (Go -> Initial) with the “dump” and “flow-through” options off. You can see the results as a .txt file from “View Results” in the “Results” pane of React. The first block of results shows the metastable equilibrium state of your system (i.e., in which aqueous species are in equilibrium with each other but minerals can be oversaturated) and the second one shows the true equilibrium state of your initial system (i.e., the oversaturated minerals can precipitate). If you look at the first block of data, you would see an unusually large saturation index (log Q/K) for Saponite(SapCa). Looking at the second block of data, precipitation of the mineral leaves the fluid with 0.00 moles of Aluminum. A small dissolved concentration might be expected, but not so small that it’s rounded to 0 by the software. Since Saponite(SapCa) is the only Al mineral in your system, we took a look at the thermo dataset you’re using and noticed the very large negative log K values for that mineral. I think they’re causing too much Aluminum to be removed from the fluid.

 

To solve this problem, I would recommend that you check the reference to verify the log Ks assigned to Saponite(SapCa), or that you simply suppress that mineral from your calculation (using the “suppress” command or by going to Config -> Suppress) if you don’t think it’s a likely phase anyway.

 

We also noticed that there is an unreadable character in your thermo dataset that you need to address. If you open your dataset with a text editor app, you can see that at the end of line 19868 (Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La mode) there is a non-ASCII character.

 

Bests,

Melika Sharifi

Aqueous Solutions LLC

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