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

EXP-LA：合作研究：利用纳米尺度的几何和化学选择性地预浓缩爆炸分子

• 批准号: 0730186
• 负责人: Jerzy Leszczynski
• 金额: $ 26.67万
• 依托单位: Jackson State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-10-01 至 2009-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0730186&HistoricalAwards=false
• 关键词: EXP; LA; Collaborative; Research; Exploiting

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.

拟议工作的主要目的是使用基于分子定制的金属有机框架的智能纳米孔前浓缩剂（SNP）开发第二代爆炸性预感染器，这些金属有机框架具有选择性上的不同类型的爆炸物的能力。 该提案的智力优点在于它描述了一个计算程序，涉及三个重叠的长度尺度，可以协同组织，以同时提供对散发性化合物在微量量化中通过纳米媒体的爆炸性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）的合作计划，并专注于用给定的爆炸性分子来量身定制MOF结构。 这项工作的更广泛的影响包括（i）更具选择性和更敏感的爆炸性传感器，这将增强美国的安全性，（ii）对计算社区形成快速响应能力的贡献？针对与新兴威胁相关的爆炸物量身定制的传感器开发团队，（iii）将计算研究集成到田纳西大学诺克斯维尔大学（UTK），杰克逊州立大学（JSU）和西弗吉尼亚大学（WVU）（WVU）和（iv）每个机构研究人员参与的田纳西大学教育任务。