Electronic Supplementary Material for "Parametrized, Transferable Classical Density Functional Theory for Alkane/Alkene Separation in Cationic Zeolites"

Electronic supplementary materials for the publication stated below. Adsorption isotherms are calculated by GCMC simulations (via RASPA software) and by classical density functional theory, cDFT (python code). For both methods, adsorption isotherms were calculated for FAU and LTA zeolites with either sodium or calcium cations. Vapor-Liquid Phase Equilibria from GEMC simulations were performed for force field validation (via RASPA software). The classical DFT code can be used for adsorption isotherm calculation and also for further ksi parametrization. The input files for RASPA simulations are also included for reproduction.

Contents:
- Python codes for classical density functional theory calculations (ZIP)
- RASPA 2.0.47 input files, zeolite crystallographic files (CIF)
- GCMC adsorption data (CSV)
- classical DFT adsorption data (CSV)
- GEMC VLE data (CSV)