A Computational Investigation
of a Novel Explosive: DNTF

Chaoyang ZHANG, Yuanjie SHU, Xinfeng WANG,
Xinwei WU and Xiaodong ZHAO

Institute of Chemical Materials,
China Academy of Engineering Physics (CAEP),
Mianyang, Sichuan, P R China (621900)
Tel.:+86-816-2494904, Fax: +86-816-2281339,

Abstract: Computational investigation including molecular structure, crystal
density, heat of formation, relative specific impulse, heat of detonation, detonation
velocity and pressure on dinitrofurazanfuroxan (DNTF) was performed by quantum
chemistry (density functional theory and Beck 3LYP hybrid density functional
with 6-31G (d, p) basis set), molecular mechanics (Dreiding forcefield) and Monte
Carlo methods. It can be deduced that DNTF is moderately sensitive and the
N9-O10 bond is the weakest in the molecule and the trigger spot of decomposition
by the molecular structure analyses. The mean values of the computational results
of DNTF are: heats of formation of gas (HOF) and crystal state - 1113.8 and
992.5 kJ mol-1 respectively; heat of detonation (HOD) - 7119.0 kJ kg-1; relative
specific impulse vs. HMX - 1.135; detonation velocity and pressure - 9.10 km s-1
and 38.3 GPa respectively. As a result, DNTF is more powerful than HMX and is
a promising melt-cast explosive for its possessing high power, moderate sensitivity,
low melting point and thermal stability. Additionally, the simulation data is
consistent with experiment. So these methods can also be applied to other HEDM
(high energetic density materials) designs.

Keywords: DNTF, HOF, HOD, crystal densities, detonation velocity and
pressure, relative specific impulse, computational investigation