Files to reproduce the data presented in the paper "Microscopic insight into the shaping of MOFs and its impact on CO2 capture performance "
The "Binder" folder consists of four binder models and a Lammps input file used to equilibrate the structure.
The "Composite" folder consists of CALF-20/Binder composite model and a Lammps input file used for MD simulation.
The "Diffusion" folder consists of code used to calculate CO2 diffusion.
Feel free to drop an email to me or the corresponding author if you have any questions.
For additional details, readers are referred to the original publication "Microscopic insight into the shaping of MOFs and its impact on CO 2 capture performance." Naskar et al., Chemical Science (2023).