Peracetic acid

[brunagr]

Does anyone know how to add peracetic acid in a reaction?
I would like to simulate the addition of 10mM of peracetic acid in 1L of water (simple reaction). Since it is not in the data base I was hoping to add acetic acid and hydrogen peroxide to form the peracetic acid, I succeeded in the addition of acetic acid but I did not figure out how to add the hydrogen peroxide.
So, any advice regarding hydrogen peroxide or peracetic acid itself would be very helpful. Thanks!

[dlparkhurst]

Depends on what you want to do, but here is the most likely way.

Code: [Select]

SOLUTION_MASTER_SPECIES
    Perac         Perac-           1     76              76
SOLUTION_SPECIES
Perac- = Perac-
    log_k     0
H+ + Perac- = PeracH
    log_k     8.2
END
SOLUTION 1
    pH        6
    units     mmol/kgw
    Na        1 charge
    Perac     1
END

With these definitions, peracetic acid is independent of the rest of the carbon system (CO2, HCO3-, etc). It will be inert to other dissolved constituents and will simply react to acid/base reactions. If you want peraceticacid to degrade, you will nedd to use REACTION or KINETICS to convert Perac to H, C, and O.

Thermodynamically, peracetic acid, acetate, and hydrogen peroxide are unstable relative to carbonate and O2(aq). So, equilibrium definitions of C2H4O3, H2O2, and CH3COOH will result in instantaneous decomposition to carbonate and dissolved oxygen; you will never have significant concentrations of any of the unstable species.

[brunagr]

Thank you very much Mr. David, that was really helpful!