The investigation of smart nanoporous adsorbents is a research project advised by David Keffer (Chemical and Biomolecular Engineering, University of Tennessee), Don Nicholson (ORNL) and Miguel Fuentes-Cabrera (ORNL). Ruichang Xiong (a Ph.D. student), Nethika Suraweera (a PhD Student), Dr. Jared Fern (a post-doctoral researcher), and J.P. Luna (a high school researcher) are modeling the adsorptive and diffusive behavior of modelcules, such as hydrogen and RDX (an explosive), in various Metal Organic Frameworks (MOFs).

The images on these pages were created by Dr. David Keffer, Ruichang Xiong, Nethika Suraweera and J.P. Luna. The JavaScript code JSMol is used to view and interact with these structures. Older browsers are directed to an archival version of the site, using the Chime plug-in. In 2014, Eleanor Leffler at the University of Tennessee updated these pages from Chime to JSMol.

• Adsorbates

• H₂

• RDX (1,3,5-Triazine, hexahydro-1,3,5-trinitro-; CAS Registry Number: 121-82-4)

• TATP (triacetone triperoxide; C₉H₁₈O₆; CAS Registry Number: 17088-37-8)

• Adsorbents

• IRMOF-1

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)
• RDX at 300 K (version 1) (pdb) (xyz)
• RDX at 300 K(version 2)
• RDX & dry air (version 3)
• RDX & wet air (version 4)
• movie of RDX (version 1)
• movie of RDX (version 2)
• movie of RDX (version 3)

• IRMOF-2

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)

• IRMOF-3

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)
• RDX at 300 K (pdb) (xyz)
• movie of RDX

• IRMOF-7

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)

• IRMOF-8

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (xyz)
• Hydrogen at 300 K & 1 atm (xyz)

• IRMOF-10

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)
• RDX at 300 K(version 1)
• RDX at 300 K (version 2) (pdb) (xyz)
• movie of RDX in IRMOF-10

• IRMOF-10 with NH2 at 2 position

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)
• RDX at 300 K (pdb) (xyz)
• movie of RDX

• IRMOF-10 with NH2 at 3 position

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)
• RDX at 300 K (pdb) (xyz)
• movie of RDX

• IRMOF-10 with Br at 2 position

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)

• IRMOF-10 with Br at 3 position

• 1 unit cell (pdb) (xyz)
• 8 unit cells (pdb) (xyz)
• 27 unit cells (pdb) (xyz)
• Hydrogen at 77 K & 1 atm (pdb) (xyz)
• Hydrogen at 300 K & 1 atm (pdb) (xyz)

• IRMOF-14

• 1 unit cell (pdb) (xyz)
• 27 unit cells (pdb) (xyz)