Data set contain cement and rock minerals

[ahmalisha]

Could you please help me in getting data set that contain the data set of cement and rock minerals in one file? Or how can I modify the current one to combine them.

[dlparkhurst]

You don't give enough information to do anything. Search the forum for cement, concrete, or Ettringite to find related posts.

[ahmalisha]

Thank you so much for all the guidance provided so far. I am currently working on a simulation to model CO₂/brine interactions with both rock (specifically sandstone and limestone) and cement. I have located a database that includes cement minerals, but when attempting to run simulations involving the rock, I encountered an error indicating that the necessary rock minerals were missing from the file.
I am reaching out to ask for help in finding or constructing a dataset that includes both rock minerals (for sandstone and limestone) and cement phases, so I can run the interaction in a single file. If anyone has suggestions on a compatible database or advice on merging datasets to include the required phases, it would be greatly appreciated.  Thank you very much for any assistance you can provide!

[dlparkhurst]

There is a file distributed with PHREEQC programs named Concrete_PHR.dat in the database directory. You can include this file to add the concrete minerals defined in it when you use any database that uses H4SiO4 as the master species for Si, basically any database that is not an llnl.dat-type database, which uses SiO2(aq) as the master species for Si. To use llnl.dat, you would need to replace "H4SiO4" with "SiO2 + 2H2O" in the reactions. There is also a Pitzer version named Concrete_PZ.dat.

If you are using the interactive version PhreeqcI, then the concrete definitions can be added to your input file with the following line in the input file.  Other versions of PHREEQC are in a similar location in the Program Files directory.

Code: [Select]

INCLUDE$ "C:\Program Files (x86)\USGS\Phreeqc Interactive 3.8.3-17023\database\Concrete_PHR.dat"

You can also copy the file to your working directory to make it more accessible, or add the entire text to your input file.

You can always add new minerals with a PHASES definition in your input file.

[ahmalisha]

Thank you so much for your fruitful responded. If I would like to add mineral, do I need to add it to the PHASES only? or to all other SOLUTION_MASTER_SPECIES
   SOLUTION_SPECIES
   PHASES ? Much Appreciation

[dlparkhurst]

Do you need to define a new element?

[ahmalisha]

Yes , I do

[dlparkhurst]

If an element is not in the database that you are using, then you need to use SOLUTION_MASTER_SPECIES to define the new element, and SOLUTION_SPECIES to define all of the aqueous species involving that element, plus PHASES for any minerals that you are interested in that contain that element.