Abstract
ABSTRACT The carbon clustering mechanism of insensitive explosive is investigated by molecular dynamics. We find that the free carbon gas aggregates to form flexible chain, and the chain changes to graphite-phase particle. A set of thermodynamic properties for carbon clusters are calculated, and five clustering mechanisms are investigated, including the nucleation, deposition, sublimation, diffusion and phase transition effects. We use chemical reaction model to describe the free carbon aggregation, use diffusion/impaction model to describe the deposition/growing process, use heterogeneous equilibrium condition to evaluate the sublimation rate, use Shaw's model to describe the Smoluchowski coagulation and use Arrhenius model to describe the phase transition rate. Based on the microscopic properties, the detonation wave of explosive is simulated by finite difference method. A set of detonation properties are calculated, and the meso-structure of slow reaction zone is obtained.
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