LIST OF ATTACHED FILES OF SUPPORTING INFORMATION

Examples of LAMMPS inputs for each case study

• Case Study 1 example_casestudy_1_MgMOF74_NP14.tar.gz
  • CH4 diffusion in MgMOF74 at the loading of 14 molecules per unitcell
• Case Study 2 example_casestudy_2_HKUST1_NP16.tar.gz
  • Ar diffusion in HKUST1 at the loading of 16 molecules per unitcell
• Case Study 3 example_casestudy_3_FAU_12UC.tar.gz
  • CH4 diffusion in zeolites FAU at the loading of 12 molecules per unitcell
• Case Study 4 example_casestudy_4_FAU_NP160.tar.gz
  • CH4 diffusion in zeolites FAU at zero loading using 160 non-interactive molecules

In each simulation folder, there is the data.* file describing the simulated system and the in.* file containing MD settings.

All LAMMPS inputs of four case studies

• all_casestudy_1_MOF74.tar.gz contains all LAMMPS inputs of Case Study 1, i.e. CH4 diffusion inside three MOF74 structures at different loadings at 313 K.
  • nvt_MgMOF74_CH4 for MgMOF74
  • nvt_NiMOF74_CH4 for NiMOF74
  • nvt_ZnMOF74_CH4 for ZnMOF74
• all_casestudy_2_HKUST1.tar.gz contains all LAMMPS inputs of Case Study 2, i.e. Noble gases diffusion in the HKUST1 structure at different loadings at 298 K.
  • nvt_HKUST1_Ar for Ar
  • nvt_HKUST1_Kr for Kr
  • nvt_HKUST1_Xe for Xe
• all_casestudy_3_zeolites.tar.gz contains all LAMMPS inputs of Case Study 3, i.e. CH4 diffusion in four zeolites structure at different loadings at 298 K.
  • nvt_FAU_CH4 for FAU
  • nvt_ISV_CH4 for ISV
  • nvt_LTL_CH4 for LTL
  • nvt_MFI_CH4 for MFI
• all_casestudy_4_zeroloading.tar.gz contains all LAMMPS inputs of Case Study 4, i.e. CH4 diffusion in 115 zeolites structure at zero loadinat 500 K.
  • each nvt_[zeolites label]_CH4 for one zeolites structure.

Results and figures of diffusion coefficients for each case study

• Case Study 1 results_casestudy_1_MOF74.tar.gz
• Case Study 2 results_casestudy_2_HKUST1.tar.gz
• Case Study 3 results_casestudy_3_zeolites.tar.gz
• Case Study 4 results_casestudy_4_zeroloading.tar.gz

In each data file, there are six columns, for Dx, Dy, Dz, sigma(Dx), sigma(Dy), sigma(Dz). The name new is for DoF=3N, and old for DoF=3N-3.