logKcalc

This R package calculates equilibrium constants for thermodynamic data files used in The Geochemist's Workbench®. It reads reactions from an existing GWB thermodynamic data file, calculates equilibrium constants (log K) for the reactions using the OBIGT database in CHNOSZ, and writes them to a new GWB thermodynamic data file.

Features

• Change the temperature and pressure for log K calculations.
• Update parameters for activity and osmotic coefficients (Debye-Hückel, H₂O, CO₂) for specified T and P.
• Add new species to the output file.
• List data references in the output file (requires CHNOSZ version > 1.3.6).
• Make plots comparing log K values from two data files.
• Update OBIGT using thermodynamic parameters (ΔG°, S° and C_p°) fitted to log K values from a GWB file.
  • Enables addition of species from a GWB file to calculations and diagrams in CHNOSZ.

Installation

install.packages("remotes")
remotes::install_github("jedick/logKcalc", build_vignettes = TRUE, dependencies = TRUE)

Documentation

See the vignettes for detailed usage examples.