A Computational Investigation of a Novel Explosive: DNTF

• Autorzy: Zhang Ch. , Shu Y. , Wang X. , Wu X. , Zhao X.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

DNTF; HOF; HOD; crystal densities; detonation velocity and pressure; relative specific impulse; computational investigation

• Wydawca: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2005
• Tom: Vol. 2, nr 2
• Strony: 45--53
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Zhang Ch.

autor

Shu Y.

autor

Wang X.

autor

Wu X.

autor

Zhao X.

• Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, Sichuan, P R China (621900),

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