Simulation study on the GAP-based comb-like polyure-thane modifier used for TNT-based composite explosive

摘要

The GAP-based comb-like polyurethane modifier used for TNT-based composite explosive was investigated by molecular simulation and calculation. Amorphous cell models of the modifier, TNT and TNT/modifier blend at the melting point of TNT were constructed and optimized, the cohesive energy densities and the solubility parameters were obtained through molecular dynamics simulations combined with thermodynamic calculations, and the miscibility of the modifier in melting TNT was predicted. Then the solid-phase models of the modifier with TNT along three crystal faces at normal temperature were constructed and optimized one by one, the interaction energies and the mechanical properties were obtained by molecular simulations and mechanical calculations, and the improvement of the mechanical properties was predicted. The results are of significance in the design of the modifier and the research of its modification mechanism.