Molecular structures of 21 organic contaminants were taken from earlier work. Table lists these contaminants, including sum formula, molecular weight, and typical applications. The structures had been obtained from the PubChem and CheBi databases, and were preoptimised with the DREIDING force field. As mentioned above, non-periodic calculations were run for these molecules to avoid artificial interactions between molecules in adjacent simulation cells. Likewise, the structure models of all-silica MOR and FAU were the same as in earlier work. These models were taken from the IZA Database and optimised using the force field of Sanders, Leslie, and Catlow (SLC), which has been shown to give good agreement with experimental structure data for all-silica zeolites. Whereas the regular unit cell was used for FAU, a 1×1×3 supercell was employed for MOR. For the calculations performed in Part 1, the initial structures of the adsorption complexes of 15 contaminants in