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

拟议工作的主要目标是开发使用基于分子定制金属有机骨架的智能纳米孔预浓缩器(SNPs)的第二代爆炸预浓缩器，这种预浓缩器能够选择性地吸附不同类型的炸药。这一建议的智力优点在于，它描述了一种计算程序，涉及三个重叠的长度尺度，可以协同组织，以提供对微量爆炸性化合物在纳米孔介质中的吸附和扩散行为的同时基本和实用的描述。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)之间的合作项目，重点是针对特定的爆炸性分子定制MOF结构。这项工作的更广泛影响包括：(I)更具选择性和更灵敏的爆炸传感器，这将增强美国的安全；(Ii)有助于计算界形成快速反应？(3)将计算研究纳入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，以及(4)每个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.