Zeolite composition

[javiera.aedo]

Hi everyone, Iīm treating to represente a batch reactor with zeolite as sustrate but i donīt know who to do it. I was thinking to use the SOLID_SOLUTION input, but the composition that i found for zeolite includes Al2O, SiO4, Fe2O3 and MgO but they are defined on PHASES input. And i have to study the dissolution of this sustrate so de components must have a kinetic rate. Thank u.

[dlparkhurst]

I don't really know what you have in mind. I would start with equilibrium calculations, before trying KINETICS. If you can make equilibrium calculations that are consistent with your understanding of the chemical system, then you can move on to KINETICS.

To get you started, here is an example of an equilibrium calculation of a two-component ideal solid solution of two zeolites. PHREEQC allows 2 or more components in an ideal solid solution. (It is also possible to model a non-ideal two-component solid solution.) You will need the information given in PHASES for your zeolites--reaction and log K or analytical expression, whether you are doing equilibrium or kinetic calculations. This data is from llnl.dat, and you will need to use llnl.dat or core10.dat to run it because the use of SiO2 in the reactions. 

Code: [Select]

PHASES
Analcime
        Na.96Al.96Si2.04O6:H2O +3.8400 H+  =  + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O
        log_k           6.1396
-delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
# Enthalpy of formation: -3296.86 kJ/mol
        -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005
#       -Range:  0-300
Laumontite
        CaAl2Si4O12:4H2O +8.0000 H+  =  + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O
        log_k           13.6667
-delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
# Enthalpy of formation: -1728.66 kcal/mol
        -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006
#       -Range:  0-300
END
SOLUTION 1
END
SOLID_SOLUTIONS 1
    Zeolite
        -comp Laumontite 0.001
        -comp Analcime 0.001
END
USE solution 1
USE solid_solution 1
END


[javiera.aedo]

Thank u so much!!