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A glycidyl azide (GAP)-based polyurethane-urea (PUU) modifier used in the 1,3,5-trinitrotoluene (TNT)-based composite explosive was investigated by molecular simulation. Inter-molecular interactions were investigated using quantum chemistry calculation on the dimer of TNT and GAP-PUU, and attractive forces were found between the two molecules. The cohesive energy densities and the solubility parameters were obtained through molecular dynamics simulations combined with thermodynamic calculations on the TNT and GAP-PUU amorphous cell models, and the miscibility of the modifier in molten TNT was predicted to be good. The interaction energies and the mechanical properties were then obtained by molecular simulations and mechanical calculations on the solid-phase models of the GAP-PUU with TNT along three crystalline directions, and an improvement in the mechanical properties was predicted.

The Reinforcement of the TNT System by a Newly-designed GAP-based Polyurethane-Urea: a Molecular Simulation Investigation