The MD simulations presented here were carried out with the open-source MD engine LAMMPS, utilising its Størmer-Verlet time integration algorithm. The ZSM-5 unit cell was obtained from the Database of Disordered Zeolite Structures, and a 2×2×2 supercell was constructed, containing 768 Si atoms and 1536 O atoms. All simulations were performed with periodic boundary conditions in the canonical ensemble (NVT) at 423 K; lattice parameters can be found in the ESI. † The well-known interatomic rigid-ion potentials for zeolites of Catlow et al. were combined with the OPLS force field. Interactions between or-ganic molecules and zeolites were modelled with Lennard-Jones potentials. The OPLS parameters were obtained from LigPar-Gen. This combination has been used successfully in previous work on adsorption of organic molecules on clay surfaces. The set of force field parameters used here can be found in the ESI. †