Interactions of Cyclotrimethylene Trinitramine (RDX) with Metal−Organic Framework IRMOF-1

Autor:	Tetyana Petrova, James P. Lewis, Jerzy Leszczynski, Don M. Nicholson, A. Michalkova, Khorgolkhuu Odbadrakh
Rok vydání:	2010
Předmět:	Steric effects Materials science Explosive material Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Physisorption Computational chemistry Chemical physics Molecule Metal-organic framework Physical and Theoretical Chemistry Selectivity Porosity
Zdroj:	The Journal of Physical Chemistry C. 114:3732-3736
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp905459h
Popis:	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 configurati...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1f6b5ba8f10aa342864a86475d890556 https://doi.org/10.1021/jp905459h Zobrazit plný text záznamu