Fe-H2O Predominance
This example is from Phreeplot manual (Kinniburgh, D., & Cooper, D. (2011). PhreePlot: Creating graphical output with PHREEQC).
Studies
This project contains 6 Studies.
PhreeqcStudy: “study_04 - Fe-H2O System”
Db used: “wateq4f_dat” database
PHASES
Fix_H+
H+ = H+
log_k 0.0
SOLUTION 1
pH 1.8
units mol/kgw
Fe(3) 1e-2
Na 1e-1
Cl 1e-1
END
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ @{$-1*ph_param$}@ NaOH 10
-force_equality true
O2(g) @{$o2_pressure$}@ 0.1
Fe(OH)3(a) 0 0
END
/n
PhreeqcStudy: “study_04 - Fe-H2O System_fix_pe”
Db used: “wateq4f_dat” database
PHASES
Fix_H+
H+ = H+
log_k 0.0
Fix_pe
e- = e-
log_k 0.0
SOLUTION 1
pH 1.8
units mol/kgw
Fe(3) 1e-2
Na 1e-1
Cl 1e-1
END
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ @{$-1*ph_param$}@ NaOH 10
Fix_pe @{$-1*pe_param$}@ O2(g) # fixes pe to be -4 by adding or removing O2
-force_equality true
Fe(OH)3(a) 0 0
END
/n
GridStudy: “Grid fugacity”
GridStudy: “Grid fix pe”
PredominanceStudy: “Predom Track fugacity”
PredominanceStudy: “Predom Track fugacity zoom”
Plots
This project contains 8 Plots.
Plot 1: “Fugacity Diagram Grid (ex 1)”
This plot shows the data without interpolation. The study has solved all the grid combinations and all the data is available.
Plot 2: “Fugacity Diagram HT (ex 3)”
This plot shows the data with interpolation. The study has solved only on the predominance boundaries. Grid interpolation is needed.
Plot 3: “Predominance Fugacity Zoom (ex 4)”
A zoom on the desired area
Plot 4: “Predominance pe (ex6_1)”
An example of a grid plot using fix pe. Note that some phreeqc combinations crashed in the targeted study
Plot 5: “Predominance pe from fugacity (ex6_2)”
A pe plot using data from a fix O2 fugacity study
Plot 6: “Predominance Eh from pe (ex 7_1)”
An Eh plot using data from a fix pe study
Plot 7: “Predominance Eh from fugacity (ex 7_2)”
An Eh plot using data from a fix O2 fugacity study
Plot 8: “Data computed in Predom Track Study”
This plot shows the data with interpolation. The study has solved only on the predominance boundaries. Grid interpolation is needed.
