Interaction of the Explosive Molecules RDX and TATP with IRMOF-8

Abstract

We report our investigations on physisorption and trapping of high explosive (HE) molecules 1,3,5-trinitro-s-triazine or cyclotrimethylene trinitramine (RDX) and triacetone triperoxide (TATP) by an isoreticular metal−organic framework (IRMOF) IRMOF-8. In general, IRMOFs are known for their high porosity and tailorability, thus having potential applications as preconcentrators, and gas storage. In particular, IRMOF-8 has higher hydrogen uptake than the extensively studied IRMOF-1, thus having the potential to act as preconcentrators for explosive molecules. We employed the ab initio density functional theory (DFT) code FIREBALL to estimate physisorption interactions for the RDX and TATP molecules with interior and exterior surfaces of IRMOF-8. At zero temperature, RDX yields several physisorption type binding configurations, while TATP remains more inert to interactions with IRMOF-8. Molecular dynamics simulations at room temperature result in trapping configurations preferring TATP inside the IRMOF-8 cage...