

In this directory you will find the input files for computing the solubilities of H2 and activities of H2O in aqueous NaB(OH)_4 solutions. The input files are only shown at 298 K, and 1 bar. An aqueous systems containing NaB(OH)_4 (at a molality of ca. 3 mol NaB(OH)_4 per kg water) is considered. The details regarding the force fields used can be found in the main manuscript.

The BRICK-CFCMC simulations software is used. For more details regarding BRICK please refer to: https://pubs.acs.org/doi/10.1021/acs.jcim.0c00334 

The BRICK manual with detailed information on the input and output files can be found in: https://gitlab.com/ETh_TU_Delft/Brick-CFCMC

For the results of the main manuscript 100 different simulations are run with different random seeds. For the details of the simulations please refer to the main manuscript. The Temperature, Pressure and the random seed can be controlled in the setting.in file (in the INPUT directory). 
