Ab initio molecular dynamics simulations. We performed ab initio molecular dynamics (AIMD) simulations of a unit cell of ZIF-62 including eight structures of added benzimidazolium chloride. The initial structure was made using packmol, where benzimidazolium and chloride were placed randomly in a crystalline unit cell of ZIF-62 while keeping a minimum distance of 2 Å to the existing atoms. The dynamics simulations were then performed with the Vienna Ab initio Simulation Package (VASP) using the standard PBE pseudopotential and a time step of 0.5 fs. An energy cutoff of 400 eV and a convergence criterion of 10 -4 eV was used. First, the structure was relaxed while allowing relaxation of both unit cell dimensions and positions using a target pressure of 0. Next, dynamics were initiated at 1000 K and run for 10 ps (a total of 20,000 molecular dynamics steps). In this process, the structure was allowed to deform freely with a target pressure of 0.