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Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)

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Abstract

The influence of different sorption sites of isoreticular metal-organic frameworks (IRMOFs) on interactions with explosive molecules is investigated. Different connector effects are taken into account by choosing IRMOF-1(Be) (IRMOF-1 with Zn replaced by Be), and two high explosive molecules: 1,3,5-trinitro-s-triazine (RDX) and triacetone triperoxide (TATP). The key interaction features (structural, electronic and energetic) of selected contaminants were analyzed by means of density functional calculations. The interaction of RDX and TATP with different IRMOF-1(Be) fragments is studied. The results show that physisorption is favored and occurs due to hydrogen bonding, which involves the C-H groups of both molecules and the carbonyl oxygen atoms of IRMOF-1(Be). Additional stabilization of RDX and TATP arises from weak electrostatic interactions. Interaction with IRMOF-1(Be) fragments leads to polarization of the target molecules. Of the molecular configurations we have studied, the Be-O-C cluster connected with six benzene linkers (1,4-benzenedicarboxylate, BDC), possesses the highest binding energy for the studied explosives (-16.4 kcal mol-1 for RDX and -12.9 kcal mol-1 for TATP). The main difference was discovered to be in the preferable adsorption site for adsorbates (RDX above the small and TATP placed above the big cage). Based on these results, IRMOF-1 can be suggested as an effective material for storage and also for separation of similar explosives. Hydration destabilizes most of the studied adsorption systems by 1-3 kcal mol-1 but it leads to the same trend in the binding strength as found for the non-hydrated complexes.

RDX adsorbed on IRMOF-1(Be) (B97-D/6-31G(d))

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Acknowledgments

This work was facilitated by the NSF grant EXP-LA no. 0730186. Work at ORNL was performed under the auspices of the Division of Materials Science and Engineering, Office of Basic Energy Science of the US Department of Energy. The use of trade, product, or firm names in this report is for descriptive purposes only and does not imply endorsement by the U.S. Government. The tests described and the resulting data presented herein, unless otherwise noted, were obtained from research conducted under the Environmental Quality Technology Program of the United States Army Corps of Engineers by the United States Army Engineer Research and Development Center (USAERDC). Permission was granted by the Chief of Engineers to publish this information. The findings of this report are not to be construed as an official Department of the Army position unless so designated by other authorized documents.

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Authors and Affiliations

  1. U.S. Army Engineer Research and Development Center (ERDC), Vicksburg, MS, 39180, USA

    Andrea Michalkova Scott & Frances C. Hill

  2. Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, MS, 39217, USA

    Andrea Michalkova Scott, Tetyana Petrova & Jerzy Leszczynski

  3. Materials Science and Technology Division, Oak Ridge National Laboratory (ORNL), Oak Ridge, TN, 37831, USA

    Khorgolkhuu Odbadrakh

  4. Center for Nanophase Materials Sciences, and Computer Sciences and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA

    Donald M. Nicholson & Miguel Fuentes-Cabrera

  5. Department of Physics and Astronomy, West Virginia University, Morgantown, WV, 26506, USA

    James P. Lewis

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  1. Andrea Michalkova Scott
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Correspondence to Andrea Michalkova Scott.

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Scott, A.M., Petrova, T., Odbadrakh, K. et al. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). J Mol Model 18, 3363–3378 (2012). https://doi.org/10.1007/s00894-011-1338-3

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