Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive

Molecular dynamics (MD) simulations were performed to study the migration of 2,4,6-trinitrotoluene (TNT) in the fluorine rubber binder of polymer-bonded explosives (PBX) over a wide range of temperatures. The diffusion coefficient (D) of TNT is determined via microcanonical (NVE) MD simulation using the COMPASS force field. The calculated diffusion coefficient (D) was then used to compute the migration time of TNT based on Fick's second law and the results agree well with the experimental data. The relation between D of TNT and temperature was confirmed and the results confirm the temperature-dependence of diffusion coefficients of TNT in the binder, but a break is seen about the melt point (the temperature at which the elastomeric state of the binder changes to a viscosity state) in the Arrhenius plot of ln(D) versus 1/T.