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Phreeqc Coupled with Matlab
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Topic: Phreeqc Coupled with Matlab (Read 880 times)
hagar.haithm@gmail.com
Contributor
Posts: 8
Phreeqc Coupled with Matlab
«
on:
October 29, 2020, 03:48:15 AM »
Hello everyone,
I am new to phreeqc and trying to generate H2S in using this code. but unfortunately it showing WARNING: Did not find phase, H2S.
The propose of this code is to be coupled with fluid flow using matlab.
your help is much appreciate,
Thanks,
Haitham,
DATABASE C:\Program Files (x86)\USGS\IPhreeqcCOM 3.6.2-15100\database\phreeqc.dat
USER_PUNCH
headings PV sumX MU
start
10 punch STEP_NO
20 punch 3*MOL("AlX3")+2*(MOL("CaX2")+MOL("MgX2")+MOL("SrX2")+MOL("BaX2")+MOL("AlOHX2"))+MOL("NaX")+MOL("KX")+MOL("HX")+MOL("LiX")
30 punch MU
end
SELECTED_OUTPUT
high_precision true
kinetic_reactants H2S
saturation_indices H2S #CO2(g)
totals Na K Ca Mg Ba Sr Cl S B Al Si Li C(+4)
molalities Ca+2 CaX2 NaX HX MgX2 BaX2 SrX2 KX LiX AlOHX2 AlX3 Na+ Cl- K+ Mg+2 Ba+2 Sr+2 SO4-2 H3BO3 Al+3 H4SiO4 Li+ HCO3- CO2 CO3-2 H+
temperature
EXCHANGE_SPECIES
H+ + X- = HX
log_k 1.0
gamma 9.0 0.0
SOLUTION 0
units mol/kgw
temperature 40
water 0.473628337356982 # kg
ph 2.99975780954008
Na 0.0099999591223269
K 0.000999995752103535
Ca 1.00000351295713
Mg 0.010000008172007
Ba 0.00100000264052015
Sr 0.00100003759818287
Cl 0.00100000054642765
S 1.00004877637147
B 0.00100000054642368
Al 0.00100000087963246
Si 0.00100000054642368
Li 0.000999993166893943
C(+4) 0.012596858499283
EQUILIBRIUM_PHASES 0
CO2(g) 0.2
EXCHANGE 0
NaX 0.00109613372045271
CaX2 0.147608010853332
HX 0.00204119182931141
MgX2 0.000313216909590112
BaX2 0.000136956101122068
SrX2 0.000148899456345357
KX 0.000333541019145074
LiX 0.000113079117154421
AlOHX2 9.17654672516485e-08
AlX3 6.22671324435576e-07
RATES 0
H2S
start
10 S = m*100.07*0.01 #n*M*beta
20 k = 1e-6
30 rate = k*m*(1-SR("H2S"))
40 moles = rate*time
100 SAVE moles
end
KINETICS 0
H2S
m0 1.67588079823454e-09
end
END
Logged
dlparkhurst
Top Contributor
Posts: 2728
Re: Phreeqc Coupled with Matlab
«
Reply #1 on:
October 29, 2020, 05:21:16 AM »
The definition in PHASES is "H2S(g)", which you have to use to obtain the saturation index in SELECTED_OUTPUT and in the Basic function SR in RATES.
Note that SR will return the partial pressure of H2S gas, so your RATES definition is written to obtain a partial pressure of 1 atm.
Logged
hagar.haithm@gmail.com
Contributor
Posts: 8
Re: Phreeqc Coupled with Matlab
«
Reply #2 on:
October 31, 2020, 11:55:58 AM »
Thank you very much. It works now
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Phreeqc Coupled with Matlab