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Pierre Bachaud

ToughReact batch calculations : time step problem

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Dear Petrasim/ToughReact users,

I'm currently having some difficulties having consistent results during batch reactions calculations. It seems that the final concentrations are depending on the defined max time step (DELTMX), which makes totally no sense for me.

For example, I did some tests with a 1 cubic meter-cell, with a porosity of 20% and a mineralogic composition of 40% of calcite, 20% of ankerite, 10% of illite, 10% of kaolinite, 10% of pyrite, and 10% of quartz. Calcite is set to equilibrium, while kinetic constraints are defined for the other minerals.

Here are the SiO2(aq) final concentrations obtained after a 10 days simulation for different max time steps :

Max time step(s) SiO2(aq)(mol/kgw)

10 1.653e-6

30 3.527e-6

100 4.382e-6

1000 4.644e-6

10000 4.672e-6

Of course, except for DELTMX, no parameter is changed during these tests.

Are these discrepancies expected? Is this a solver problem? I'd really appreciate some help here, because I really haven't any idea where to look at...

Thanks in advance to you all !

Pierre Bachaud

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Dear Pierre

I'm currently having the same issues that you mentioned here below. I'm curious to know if you managed to find a solution?

Please let me know

Best regards

Mariene

Dear Petrasim/ToughReact users,

I'm currently having some difficulties having consistent results during batch reactions calculations. It seems that the final concentrations are depending on the defined max time step (DELTMX), which makes totally no sense for me.

For example, I did some tests with a 1 cubic meter-cell, with a porosity of 20% and a mineralogic composition of 40% of calcite, 20% of ankerite, 10% of illite, 10% of kaolinite, 10% of pyrite, and 10% of quartz. Calcite is set to equilibrium, while kinetic constraints are defined for the other minerals.

Here are the SiO2(aq) final concentrations obtained after a 10 days simulation for different max time steps :

Max time step(s) SiO2(aq)(mol/kgw)

10 1.653e-6

30 3.527e-6

100 4.382e-6

1000 4.644e-6

10000 4.672e-6

Of course, except for DELTMX, no parameter is changed during these tests.

Are these discrepancies expected? Is this a solver problem? I'd really appreciate some help here, because I really haven't any idea where to look at...

Thanks in advance to you all !

Pierre Bachaud

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I encountered a similar problem. Any one know what is the solution to this problem?

Dear Pierre

I'm currently having the same issues that you mentioned here below. I'm curious to know if you managed to find a solution?

Please let me know

Best regards

Mariene

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