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第二代爆炸物预浓缩器，使用基于分子定制的金属有机框架的智能纳米多孔预浓缩器（SNP），其具有选择性吸附不同类型爆炸物的能力。这个建议的智力优点是，它描述了一个计算程序，涉及三个重叠的长度尺度，这可以协同组织，以提供一个同时基本和实际的描述痕量的爆炸性化合物的吸附和扩散行为通过纳米多孔介质。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，重点是针对给定爆炸物分子的特异性定制MOF结构。这项工作的更广泛的影响包括：（一）更具选择性和更敏感的爆炸物传感器，这将提高美国的安全，（二）有助于计算界形成一个？快速反应？这些活动包括：（a）建立专门针对与新出现的威胁有关的爆炸物的传感器开发小组;（b）将计算研究纳入田纳西大学诺克斯维尔分校、杰克逊州立大学和西弗吉尼亚大学的教育使命;（c）让每个机构背景不同的研究人员参与。

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.