How to add nickel (Ni) to the HP1 database?

[Marlon Mederos]

Hello everyone, I strongly request that you help me in these two questions:
1. How could I add a new metal to the HP1 database? I want to simulate the transport of nickel (Ni) and I can't find it in your database.
2. How can I add a new electrolyte solution (CaCl2) to the HP1 database?

Thank you very much for the help.

[diederik]

Hi

1. How could I add a new metal to the HP1 database? I want to simulate the transport of nickel (Ni) and I can't find it in your database.
in the (default) phreeqc.dat database, there is indeed no Ni. In principle, you can add that to your input files using phreeqc keywords as solution_master_species and solution_species. For the selection in the transport (HP1 components), you just type Ni in the column (the preset selection is just a list of possible components (based on phreeqc.dat), but others can be added (given that they are in the selected database or added to the input.
However, instead of adding information to a database where Ni is missing, I recommend to select a database where Ni is defined (e.g. llnl.dat, wateq4.dat or minteq.dat, these database are included in phreeqc installation, and also in the HP1 installation. You can find other databases on the internet). It is better because it then include the complete Ni speciation, and the thermodynamic database remains consistent.

2. How can I add a new electrolyte solution (CaCl2) to the HP1 database?
I do not really understand what you mean with electrolyte solution. If you mean aqueous species, you can add it via the input file with the keyword solution_species (check PHREEQC manual). However, you need check if the thermodynamic data is then consistent with the rest of the database. I checked the llnl.dat database, and CaCl2 is included there as an aqueous species

Diederik

[Marlon Mederos]

Thank you very much, Diederik, for your prompt response. It has been very helpful. I will do so. Best regards.