PREDICTION OF DETONATION PERFORMANCE AND STABILITY OF NEW CLASS HIGH ENERGETIC MATERIALS

Abstract

Purpose: There is a constant need for reliable prediction of the values of detonation parameters and stability of new class High Energetic Materials (HEM). Due to the risk of possible explosions, it is desirable to reduce the number of experimental studies for the development of new explosives. Research into the relationship between the structure and properties of explosives using computer programs has led to the development of new HEM with advanced performance. A realized program solution, can be useful for predicting stability and detonation parameters of different explosive compounds, that is, for the design, production, use or protection against special purpose explosives.

Design/Methods/Approach: The data were analysed using Gaussian 09 software applying ArgusLab, a molecular modeling program for Windows operating system.

Findings: Two key properties that are used to evaluate explosives are the detonation velocity and the detonation pressure. Particularly useful in contemplating the design of new explosive compounds are the Kamlet–Jacobs equations for detonation velocity and detonation pressure. DFT methods, especially B3LYP as a hybrid DFT method, have been shown to yield reliable geometries and also require less time and computational resources.

Originality/Value: In this paper different potential high energetic compounds have been analysed and compared. This review points out innovative approaches in methods and techniques of new class HEM development and design and gives a basis for future research activities.