EXP-LA: Collaborative Research: Exploiting Geometry and Chemistry at the Nanoscale to Selectively Preconcentrate Explosive Molecules

本研究的主要目标是利用基于分子定制金属有机框架的智能纳米孔预浓缩剂（snp）开发第二代炸药预浓缩剂，该预浓缩剂具有选择性吸附不同类型爆炸物的能力。该建议的智力价值在于它描述了一个计算过程，涉及三个重叠的长度尺度，可以协同组织，同时提供微量爆炸性化合物通过纳米多孔介质的吸附和扩散行为的基本和实用描述。该项目是三所大学（田纳西大学、杰克逊州立大学和西弗吉尼亚大学）的合作项目，重点研究针对特定炸药分子定制MOF结构。这项工作的更广泛影响包括(i)更具选择性和更敏感的爆炸传感器，这将加强美国的安全；（ii）有助于计算界形成一个？快速反应?（iii）将计算研究整合到田纳西大学诺克斯维尔分校（UTK）、杰克逊州立大学（JSU）和西弗吉尼亚大学（WVU）的教育使命中，以及（iv）各机构不同背景的研究人员的参与。

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.