Thermodynamic Parameter Estimation with PHREEQC

[pdomski]

Hello,

I'm curious if anyone has built, or coupled an off-the-shelf inverse solver to PHREEQC to estimate solubility constants, aqueous dissociation constants and Pitzer parameters from experimental data? With codes such as PEST (https://pesthomepage.org/) widely used in the environmental field for the purpose of parameter estimation and uncertainty analysis I wonder if anyone has attempted to couple it with PHREEQC for similar purposes? 

Thanks.

Paul Domski

[dlparkhurst]

Yes, I have used PEST to estimate parameters. You have to put together several PEST files, but it is not too hard to do. You need to add the strings that indicate parameters in the PHREEQC input file, and probably use SELECTED_OUTPUT and USER_PRINT to write the data to file in a format that is easy for PEST to extract.