Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics.

ABSTRACT: We present a simple linear model for ranking the drop weight impact sensitivity of organic explosives that is based explicitly on chemical kinetics. The model is parameterized to specific heats of explosion, Q, and Arrhenius kinetics for the onset of chemical reactions that are obtained from gas-phase Born-Oppenheimer molecular dynamics simulations for a chemically diverse set of 24 molecules. Reactive molecular dynamics simulations sample all possible decomposition pathways of the molecules with the appropriate probabilities to provide an effective reaction barrier. In addition, the calculations of effective trigger linkage kinetics can be accomplished without prior physical intuition of the most likely decomposition pathways. We found that the specific heat of explosion tends to r

SUBMITTER: Cawkwell MJ 

PROVIDER: S-EPMC9955191 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature