Fugacity

32 views
Skip to first unread message

reisi...@gmail.com

unread,
Sep 10, 2025, 7:14:46 PMSep 10
to pflotran-users

Dear Glenn,

How can I output the fugacity? I couldn’t find any relevant keyword for this.

Regards,
Fatemeh




Hammond, Glenn E

unread,
Sep 17, 2025, 12:15:46 AMSep 17
to pflotra...@googlegroups.com
Fugacity output is not currently supported. For which flow mode does this question apply?

Glenn

From: pflotra...@googlegroups.com <pflotra...@googlegroups.com> on behalf of reisi...@gmail.com <reisi...@gmail.com>
Date: Wednesday, September 10, 2025 at 4:14 PM
To: pflotran-users <pflotra...@googlegroups.com>
Subject: [pflotran-users: 8555] Fugacity

Check twice before you click! This email originated from outside PNNL.
--
You received this message because you are subscribed to the Google Groups "pflotran-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to pflotran-user...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/pflotran-users/d7f3d51f-3775-45ee-8e3b-cd62de407990n%40googlegroups.com.

Peter Alt-Epping

unread,
Sep 19, 2025, 9:53:55 AMSep 19
to pflotra...@googlegroups.com
Hello all,

I am simulating CO2 injection into a carbonate aquifer and get the
following message: "problematic mineral rate for co2 coupling". I
believe this refers to the mineral calcite. Shortly after this message,
the simulation stalls (it doesn't crash). I am wondering what this
message means and if there is a way to avoid this problem.

Many thanks.

Best,

Peter

--
Peter Alt-Epping, PD PhD
RWI Group, Institute of Geological Sciences
University of Bern
Baltzerstrasse 3
3012 Bern
Switzerland

Tel.: 0041 31 684 8494

Peter Lichtner

unread,
Sep 19, 2025, 11:27:42 AMSep 19
to pflotran-users
Hi Peter: you could try reducing the rate constant/surface area for calcite. What values are you using?

Peter
> --
> You received this message because you are subscribed to the Google Groups "pflotran-users" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to pflotran-user...@googlegroups.com.
> To view this discussion visit https://groups.google.com/d/msgid/pflotran-users/8d2162d6-6da6-4b01-adeb-287d486806b4%40geo.unibe.ch.

Peter Alt-Epping

unread,
Sep 24, 2025, 10:42:50 AMSep 24
to pflotra...@googlegroups.com

Hi Peter, 

I also thought that the rate may be too high so I took out the prefactor term (see below). I still get this message and the simulation stalls. The SA is 0.75  m-1, so not exceedingly high.

Peter

Peter Lichtner

unread,
Sep 24, 2025, 3:17:45 PMSep 24
to pflotra...@googlegroups.com, pflotra...@googlegroups.com
Can you send me your input file. 
...Peter <iPhone>

On Sep 24, 2025, at 08:42, Peter Alt-Epping <alt-e...@geo.unibe.ch> wrote:



Hi Peter, 

I also thought that the rate may be too high so I took out the prefactor term (see below). I still get this message and the simulation stalls. The SA is 0.75  m-1, so not exceedingly high.

Peter

<TaEJnb8zYTwt2hbJ.png>

Hammond, Glenn E

unread,
Sep 25, 2025, 3:10:52 PMSep 25
to pflotra...@googlegroups.com
Peter,

I have this issue in my queue. I am working to hit some end of FY deadlines. Based on the message, the issue is with coupling between sCO2 flow and the mineral rate expression. The way to avoid the issue is likely to turn of the coupling. But you likely need to coulping....

Glenn
 
From: pflotra...@googlegroups.com <pflotra...@googlegroups.com> on behalf of Peter Alt-Epping <alt-e...@geo.unibe.ch>
Date: Friday, September 19, 2025 at 6:54 AM
To: pflotra...@googlegroups.com <pflotra...@googlegroups.com>
Subject: [pflotran-users: 8565] problematic mineral rate for co2 coupling

Check twice before you click! This email originated from outside PNNL.


--
You received this message because you are subscribed to the Google Groups "pflotran-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to pflotran-user...@googlegroups.com.

Peter Lichtner

unread,
Sep 25, 2025, 3:41:56 PMSep 25
to pflotran-users
Peter if you use very small rate constants (e.g. -16d0) does the problem go away?

Peter

Fatemeh

unread,
Oct 1, 2025, 9:51:35 PMOct 1
to pflotra...@googlegroups.com
Hi Glenn, 

Thank you for your email. for SCCO2 mode.

Regards, 

Fatemeh

To view this discussion visit https://groups.google.com/d/msgid/pflotran-users/SA1PR09MB783815F4EDA062CBFF7433C39A17A%40SA1PR09MB7838.namprd09.prod.outlook.com.

Peter Alt-Epping

unread,
Oct 1, 2025, 11:20:53 PMOct 1
to pflotra...@googlegroups.com

Hi Glenn, Hi Peter,

Thanks for your replies. There was a problem with an ill-posed initial conditions. I tried to initialize the water composition using datasets and my pH was way too low. Am I right that it is not possible to initialize the pH via datasets but only total concentrations (i.e. total H+)? I eventually used a mineral constraint to buffer the pH which solved the problem.

Thanks again.

Best,

Peter    

Hammond, Glenn E

unread,
Oct 14, 2025, 12:22:09 PMOct 14
to pflotra...@googlegroups.com
Peter,

I believe that you can use a dataset for the double precision number associated with any of the constraint. In the case of pH or “P” that double precision value is the pH. I base this statement off the following code:


If this is not the case or there is an error message that is printed preventing you from doing so, please advise.

Glenn

Reply all
Reply to author
Forward
0 new messages