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Reparametrization of the BKW Equation of State for the Triazoles and Comparison of the Detonation Properties of HMX, TNMA and NTO by means of Ab‐Initio and Semiempirical Calculations
Author(s) -
Vaullerin Maryse,
Espagnacq André,
Blaise Bernard
Publication year - 1998
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/(sici)1521-4087(199804)23:2<73::aid-prep73>3.0.co;2-m
Subject(s) - detonation , ab initio , chemistry , explosive material , thermodynamics , computational chemistry , materials science , physics , organic chemistry
For some years, the research and the new composition development to low vulnerability make the many object works. In the perspective to realize new explosive formulation candidates to EIDS and more effective, the oxynitrotriazole(ONTA or NTO) is an interesting substance. Among melt cast formulations, the composition AFX‐644, developed by the US Air Force (1) , is considered as EIDS(Extremely Insensitive Detonating Substances) but its performances are too low. One of the possibilities to improve these formulations is to estimate detonation characteristics of these new substances by calculation codes so as to decrease the number of experimental tests and therefore to reduce the cost price. This paper describes the result of the reparametrization studies on the Becker‐Kistiakowsky‐Wilson(BKW) equation of state for the triazoles. The new set of BKW parameters(α=0.5; β=0.18; κ=11.8; θ=1850) give realistic values for the detonation properties and the predicted ab‐initio F. BKW, semiempirical Kamlet and the experimental detonation celerities are in good agreement for each set of parameters for the Nitroaromatics, Nitramines and Triazoles.