Dataset for "Investigating the temperature-induced expansion of MIL-53 under different gas environments using molecular simulations"

Supporting dataset for: “Investigating the temperature-induced expansion of MIL-53 under different gas environments using molecular simulations”, Konstantin Stracke and Jack D. Evans, 2024

Contains (in a zipped directory):

data: volumes, Nr. adsorption, free energies, coefficient for polynomial fit of G in .pickle format

data: structure files of MIL53 under CO2 in .cif

code: python scripts for calculating free energy, fitting LJ to MM3

code: python scripts for plotting all figures from data in paper

code: refined mc/md code