Title

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.

Presenting Author Name/s

Daja Goodrich

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

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Mar 19th, 1:00 PM Mar 19th, 2:00 PM

Determining Trigger Bonds in High Energy Density Materials with Catenated Nitrogen Compounds

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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.