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Author Topic: Use before the definition in RATES block  (Read 938 times)

Orange

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  • Posts: 1
Use before the definition in RATES block
« on: 31/05/24 15:59 »
Hi, everybody.
I am new in PHREEQC.
I am trying to simulate Chromium sorption by Goethite. And I want to simulate the multi-rate adsorption.
Here is some part of my code.
SURFACE_MASTER_SPECIES
   Fe_a      Fe_aOH-0.5

SURFACE_SPECIES

Fe_aOH-0.5 = Fe_aOH-0.5
   log_k 0.0
      
Fe_aOH-0.5 + CrO4-2 + H+ = Fe_aOCrO3-1.5 + H2O
   log_k  12.10    

2 Fe_aOH-0.5 + CrO4-2 + 3 H+ = (Fe_aO)2CrOOH + 2H2O
   log_k   27.37   

RATES

# SURFACE 1
 kin_surf1_cr
-start
 1 s = kin("kin_surf1_oh")
 10 parm1=parm(1)/60
 20 r_f = act("H+")*act("CrO4-2")*s*(10^(12.1))
 30 r_b = kin("kin_surf1_cr")
 40 moles = parm1 * (r_f - r_b) * time
 50 put(moles, 1); 60 save -moles
-end

 kin_surf1_cr2
-start
 1 s = kin("kin_surf1_oh")
 10 parm1=parm(1)/60
 20 r_f = s^2 * act("CrO4-2") * act("H+")^3 * (10^(27.37))
 30 r_b = kin("kin_surf1_cr2")
 40 moles = parm1 * (r_f - r_b) * time
 50 put(moles, 2); 60 save -moles
-end


 kin_surf1_oh
-start
 10 r = get(1) + 2*get(2)
 20 moles = kin("kin_surf1_oh") - r
 40 save kin("kin_surf1_oh") - moles
-end

There are several SURFACES like # SURFACE 1 in RATES block because I want to give the adsorption domains different rate constants to realize the multi-rate process. And "kin_surf1_oh" indicates the adsorption sites, Fe_aOH-0.5.
The problem is that I need to use "kin_surf1_oh" in "kin_surf1_cr" and "kin_surf1_cr2" caculation before the definition in RATES block.
At this point I am stuck. Could you please shed some lights on the problem?  Thank you.
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