Molecular Simulations of Adsorption of RDX and TATP In a Photoactive Metal Organic Framework (MOF)

Monday, November 8, 2010
Hall 1 (Salt Palace Convention Center)
Ruichang Xiong1, David J. Keffer1, Parag Adhangale1, Bryant L. Doss2, James P. Lewis2, Andrea Michalkova3 and Jerzy Leszczynski3, (1)Department of Chemical and Bimolecular Engineering, University of Tennessee, Knoxville, TN, (2)Department of Physics, West Virginia University, Morgantown, WV, (3)Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, MS

In order for effective explosive sensing, the amount delivered to a sensor must exceed its detection threshold. Unfortunately, current sensors do not selectively trap adequate explosive molecules. With the ability to tailor Metal Organic Frameworks (MOFs) and the incorporation of photocatalytic properties, there is hope that the hybrid materials called photoactive MOFs exhibiting high photonic sensitivity can be designed.

In order to test the feasibility of selectively trapping explosive molecules for detection, molecular simulations of RDX and TATP within a photoactive MOF were performed using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD). The simulations give new insight into the competitive nature of the adsorption and the binding of the explosive molecules to the framework. Adsorption isotherms, mobility of the RDX within the framework, the occupancy of each type of cage within the unit cell, and the framework's effect on the configuration of the explosive molecules were also investigated. Preliminary calculations indicated that this photoactive MOF at least concentrates RDX from a gas phase by a factor of 280 on a volumetric basis.

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