Checklist

All data generated along with a discussion of results fit easily on a single page. The images and graphs to be plotted are grouped into three subsections, which should also be grouped together on the poster.

Subsection 1 - System Setup and Equilibration:

• A screenshot of the CO₂@ZIF-8 hybrid system including the simulatin box
• A graph showing the lattice parameter of the pristine (= empty) ZIF-8 against the simulation time \(a\)(t)

Subsection 2 - Gas Diffusion:

• A graph showing the mean-square-displacement (MSD) of the CO₂ molecules vs time including a fit
• A graph showing the Green-Kubo correlation function vs time and the associated integral

Subsection 3 - Group Work:

• A graph showing the lattice parameter of the pristine (= empty) ZIF-8 at the five different temperatures (248.15 K - 348.15 K) and the resulting linear thermal expansion coefficient
• A comparison of the calculated linear thermal expansion coefficient of ZIF-8 with reported literature data (include the source and mention the method they have used!)
• A graph showing the Arrhenius plot of the Einstein diffusion coefficient for the assigned loading at the five different temperatures (298.15 K - 398.15 K) including a fit
• A graph showing the Arrhenius plot of the Green-Kubo diffusion coefficient for the assigned loading at the five different temperatures (298.15 K - 398.15 K) including a fit