Determining Trigger Bonds in High Energy Density Materials with Catenated Nitrogen Compounds
Description/Abstract/Artist Statement
Originally used to assist in mining purposes, explosives are now also used for military, engineering, and even aeronautical purposes. Common explosives such as 2,4,6-trinitrotoluene (TNT), and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) release harmful products into the air such as NO2, CO, and CO2. With the attempt to decrease the number of hazardous products in the air, the idea of ‘greener’ explosives formed. Replacing the carbon backbone of high energy density materials (HEDMs) with catenated nitrogen chains could not only increase the stability of HEDMs but generate nitrogen gas instead of harmful by-products. HEDMs are proposed to include trigger bonds that break to initiate explosive decomposition. Azo compounds could break at the azo bridges to release N2, but molecules with extended nitrogen chains could have more complicated decomposition mechanisms. By determining which bond is the weakest and most likely to break first (trigger bond), one could predict the products of the detonation. The rapid rates of reaction for HEDM detonation limits the applicability of experimental methods. Instead, computational methods such as the density functional theory (DFT) and Wiberg Bond Index (WBI) analysis would be used to identify the trigger bond by comparing the WBI of a potential HEDM to a reference molecule. The bond with the lowest relative WBI is assigned as the trigger bond in that molecule.
Faculty Advisor/Mentor
Craig Bayse
College Affiliation
College of Sciences
Presentation Type
Oral Presentation
Disciplines
Other Chemistry
Session Title
Monarchs Maximizing Access to Research Careers #1
Location
Zoom
Start Date
3-19-2022 1:00 PM
End Date
3-19-2022 2:00 PM
Determining Trigger Bonds in High Energy Density Materials with Catenated Nitrogen Compounds
Zoom
Originally used to assist in mining purposes, explosives are now also used for military, engineering, and even aeronautical purposes. Common explosives such as 2,4,6-trinitrotoluene (TNT), and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) release harmful products into the air such as NO2, CO, and CO2. With the attempt to decrease the number of hazardous products in the air, the idea of ‘greener’ explosives formed. Replacing the carbon backbone of high energy density materials (HEDMs) with catenated nitrogen chains could not only increase the stability of HEDMs but generate nitrogen gas instead of harmful by-products. HEDMs are proposed to include trigger bonds that break to initiate explosive decomposition. Azo compounds could break at the azo bridges to release N2, but molecules with extended nitrogen chains could have more complicated decomposition mechanisms. By determining which bond is the weakest and most likely to break first (trigger bond), one could predict the products of the detonation. The rapid rates of reaction for HEDM detonation limits the applicability of experimental methods. Instead, computational methods such as the density functional theory (DFT) and Wiberg Bond Index (WBI) analysis would be used to identify the trigger bond by comparing the WBI of a potential HEDM to a reference molecule. The bond with the lowest relative WBI is assigned as the trigger bond in that molecule.