The primary objective of the proposed work is to develop second-generation explosive pre-concentrators using Smart Nanoporous Preconcentrators (SNPs) based on molecularly tailored Metal Organic Frameworks, which have the capability to adsorb selectively different types of explosives.
The intellectual merit of this proposal is that it describes a computational procedure, involving three overlapping length scales, which can be synergistically organized to provide a simultaneously fundamental and practical description of the adsorptive and diffusive behavior of explosive compounds in trace quantities through nanoporous media. This project is a collaborative program among three universities (The university of Tennessee, Jackson State university, and West Virginia University) and focuses on tailoring MOF structure for specificity with a given explosive molecule.
The broader impacts of the work include (i) more selective and more sensitive explosive sensors, which will enhance the security of the United States, (ii) a contribution to the ability of the computational community to form a ?rapid response? team for sensor development tailored to explosives associated with emerging threats, (iii) the integration of computational research into the educational mission of the University of Tennessee at Knoxville (UTK), Jackson State University (JSU), and West Virginia University (WVU), and (iv) the involvement of researchers of diverse backgrounds at each institution.
