Formic Acid Investigation for the Prediction of High Explosive Detonation Properties and Performance

摘要

The JAGUAR EXP-6 parameters of formic acid were originally optimized by minimizing the difference of experimental detonation velocities to predicted Chapman-Jouguet (C-J) detonation velocities for pentaerythrite tetranitrate (PETN), and were later modified to reproduce experimental overdriven detonation pressures. The resulting parameters are employed in the JAGUAR computer program, which uses direct minimization of free energy to calculate chemical equilibrium for dissociated detonation product species of explosives. JAGUAR was subsequently demonstrated to provide accurate detonation properties for wide ranges of conditions including the C-J state, overdriven detonation, and at seven volume expansions for nearly ideal H-C-N-0 based explosives. This work focuses on predicting formic acid thermodynamic properties, including the Hugoniot behavior using experimental data and molecular dynamics modeling. Both the molecular dynamics calculations and experimental data were used to parameterize new sets of EXP-6 potential parameters for use with the extended JCZ3 JAGUAR equation of state. This provides a means for comparison of predicted detonation properties using either the empirically-derived or theoretically-based formic acid potential parameters.