Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal-Organiz Framework IRMOF-1
- ORNL
- West Virginia University
- Jackson State University
- Computational Center for Molecular Structure and Interactions, Jackson, MS
In this paper, we report on the interactions of 1,3,5-trinitro-s-triazine, or cyclotrimethylene trinitramine (RDX), a highly explosive (HE) molecule, with the metal-organic frameworks (MOF) called IRMOF-1. IRMOFs are predicted to act as preconcentrators for explosive molecules or other adsorbates because of their high porosity and selectivity through changeable organic linkers. We choose IRMOF-1 as a benchmark test case for further investigations of MOF-HE interactions. We use the density-functional-theory-based code FIREBALL to estimate physisorption energies for the RDX molecules both in the interior and on surfaces of IRMOF-1 cages. Our calculations show that the RDX molecules interact more strongly with the exterior IRMOF-1 surface than with the interior one, suggesting an important role of steric hindrance inside periodic IRMOF-1 cages. We extended our investigations to molecular-dynamics simulations at room temperature to see if any trapping configurations of RDX molecule result from the configurations at zero temperature.
- Research Organization:
- Oak Ridge National Laboratory (ORNL)
- Sponsoring Organization:
- SC USDOE - Office of Science (SC)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1004977
- Journal Information:
- Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 9 Vol. 114; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
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