Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations

The melt curve and the liquid-state transport properties shear viscosity, self-diffusion coefficient and thermal conductivity of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were predicted using all-atom molecular dynamics simulations. The TATB melt curve was obtained using solid–liquid coexistence simulations and is in good accord with the Simon–Glatzel equation. The temperature dependencies of the shear viscosity and self-diffusion coefficient are predicted to obey Arrhenius behaviour for pressures up to P = 20 kbar. The thermal conductivity has a linear temperature dependence for P < 15 kbar and a linear density (ρ) dependence for ρ > 1200 kg m⁻³. At similar densities the shear viscosity of liquid TATB is close to the predictions for liquid nitromethane [58] but lower than the predictions for liquid HMX [24] and RDX [59]. The self-diffusion coefficient for TATB is predicted to be higher than predictions for nitromethane, HMX and RDX at similar densities. The conductivity of TATB is ≈20% greater than the conductivity of liquid HMX at a given density.