Processes > Dissolution and precipitation

Portland Cement Hydration at high temperature

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chliu8219:
Hello everyone,

As a beginner at using PHREEQC, I'm working on a PHREEQC simulation and I had a problem in this process.

My goal: get the hydration products of Portland Cement under the influence of temperature (100-300℃) and the dosage of Quartz + Corundum.
Problem: When the temperature rises to approximately 210℃, I get the ERROR: Numerical method failed on all combinations of convergence parameters, cell/soln/mix 1.

Not sure what is the issue.
(PITZER from PITZER.DAT, SOLUTION_SPECIES or PHASES from CEMDATA18 and thermoddem)

Thank you in advance if you have a solution for my problem.


--- Code: ---SOLUTION 1
    temp      25
    pH        7
    pe        4
    redox     pe
    units     mmol/kgw
    density   1
    -water    0.03931 # kg
EQUILIBRIUM_PHASES 1
    A-Corundum(c) 0 0.01962
    A-Quartz(a) 0 0.96531
    C3AS0.84H4.32 0 0
    CASH-INFCA 0 0
    CSH3T-T2C 0 0.38163
    Calcite   0 0.02378
    Gibbsite(AH3) 0 0.04347
    Hydrotalcite 0 0.00844
    Portlandite(CH) 0 0.47368
    Tobermorite-11 0 0
    Tobermorite-Al 0 0
    Xonotlite-x 0 0
    monosulphate-Fe-1 0 0.02201
REACTION_TEMPERATURE 1
    150 260 in 111 steps
SELECTED_OUTPUT 1
    -file                 C:\Users\chliu\Desktop\2-A02S58.sel
    -reset                false
    -water                true
    -equilibrium_phases   CASH-INFCA  CSH3T-T2C  Portlandite(CH)  Tobermorite-Al
                          Tobermorite-11  Xonotlite-x  Calcite  C3AS0.84H4.32
                          monosulphate-Fe-1  Hydrotalcite  Gibbsite(AH3)  A-Quartz(a)
                          A-Corundum(c)
END
--- End code ---

dlparkhurst:
Which database did you use? I don't think I have one with all of those phases.

chliu8219:

--- Quote from: dlparkhurst on 22/04/25 15:16 ---Which database did you use? I don't think I have one with all of those phases.

--- End quote ---

Sorry about that. When I upload the file and click post, it doesn't respond.
Therefore, I have sent you an e-mail, and I hope that you will check it.

dlparkhurst:
The file runs smoothly if you include the following line:

INCREMENTAL_REACTIONS true

This line causes the results at one temperature to be saved as the starting conditions for the next temperature. The starting conditions for the next simulation are then closer to the final results of the next simulation.

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