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Andrew Knight

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  1. Hi, I am looking at altering logK values and how those changes fit experimental data. I would like to quantitatively assess the goodness of fit of the simulated phase diagram with the experimental data points. Is there a way to obtain the numerical/tabulated values from P2plot directly? Thank you, Andrew
  2. Andrew Knight

    Pourbaix diagram using Phase2

    Hi, I have the same issue as Frank as seen above. I am try to model the Al-Na-Cl-H2O-CO2 system and look at the Pourbaix diagram over the entire eH pH range as mentioned above. I am able to do the calculation from pH = 0 to pH =9, and from Eh = -0.55 to Eh = 0.75, but anything outside of the range crashes and the program must be restarted. Also as Frank mentioned if I use Act2 to try to replicate the Phase2 calculation, the results are not entirely consistent. What are some tricks or ways to run the Phase2 at a full Eh/pH range? Thanks, Andrew Eh pH diagram.ph2
  3. To update a database to including additional aluminum phases, would I add the reference state of solid aluminum, reaction written in terms of Al+++, as a mineral species, as a redox couple, or both? From data0 file: Aluminum Al sp.type = solid refstate [ ] V0PrTr = 9.999 cm^3/mol [source: 79rob/hem] **** 1 element(s): 1.0000 Al **** 5 species in reaction: -1.0000 Aluminum -3.0000 H+ -0.7500 O2(g) 1.0000 Al+++ 1.5000 H2O * **** logK grid [0-25-60-100C @1bar; 150-200-250-300C @Psat-H2O]: 162.4309 147.0709 129.3964 113.2275 500.0000 500.0000 500.0000 500.0000
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