Identifying the Molecular Properties that Drive Explosive Sensitivity in a Series of Nitrate Esters.

ABSTRACT: Energetic materials undergo hundreds of chemical reactions during exothermic runaway, generally beginning with the breaking of the weakest chemical bond, the "trigger linkage." Herein we report the syntheses of a series of pentaerythritol tetranitrate (PETN) derivatives in which the energetic nitrate ester groups are systematically substituted by hydroxyl groups. Because all the PETN derivatives have the same nitrate ester-based trigger linkages, quantum molecular dynamics (QMD) simulations show very similar Arrhenius kinetics for the first reactions. However, handling sensitivity testing conducted using drop weight impact indicates that sensitivity decreases precipitously as nitrate esters are replaced by hydroxyl groups. These experimental results are supported by QMD simulations that sh

SUBMITTER: Lease N 

PROVIDER: S-EPMC9575148 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature