Computed Boric Acid Uptake for Zeolites - 5345 points and associated RASPA input files

This work focuses on the screening of cationic zeolites for the adsorption of boric acid. The classical force field models used for these predictions were fit as part of this project. Because of the lack of experimental data available for boric acid adsorption from solution, force fields were fit to reproduce energies from quantum mechanical calculations for boric acid in Na-, Ca-, Mn-, and Fe-exchanged zeolites. These force fields were used to predict the adsorption of boric acid from aqueous solution using continuous fraction component Monte Carlo simulations for concentrations that are typical at coal combustion residual impoundment sites. The input files for the sorption calculations are included.