Some nitrogen-rich heterocycles derivatives as potential explosives and propellants: A theoretical study
Main Article Content
Abstract
Four types of nitrogen-rich heterocycles substituted with –NO2,
–NHNO2 and –C(NO2)3 explosophoric groups were explored as potential explosives and propellants materials. The calculated crystal density and the condensed phase entalpy change (heat) of formation (DfH) for each of the twelve structures investigated shows that all these derivatives possess high (1.834–1.980 g cm-3) and DfH (605–2130 kJ kg-1) values. Interesting properties such as detonation velocity (D), pressure (p) and specific impulse (ISP) were calculated using the Kamlet–Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives show performance exceeding that of HMX with an estimated D and p in the ranges of 9.32–9.72 km s-1 and 40.61–43.82 GPa, respectively. Some –NO2 and –NHNO2 substituted derivatives were shown to be impact-insensitive while retaining good detonation performance and thus are regarded as potential replacement for current RDX-based explosives. Finally, the calculated specific impulse (ISP between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.
–NHNO2 and –C(NO2)3 explosophoric groups were explored as potential explosives and propellants materials. The calculated crystal density and the condensed phase entalpy change (heat) of formation (DfH) for each of the twelve structures investigated shows that all these derivatives possess high (1.834–1.980 g cm-3) and DfH (605–2130 kJ kg-1) values. Interesting properties such as detonation velocity (D), pressure (p) and specific impulse (ISP) were calculated using the Kamlet–Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives show performance exceeding that of HMX with an estimated D and p in the ranges of 9.32–9.72 km s-1 and 40.61–43.82 GPa, respectively. Some –NO2 and –NHNO2 substituted derivatives were shown to be impact-insensitive while retaining good detonation performance and thus are regarded as potential replacement for current RDX-based explosives. Finally, the calculated specific impulse (ISP between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.
Downloads
Download data is not yet available.
Metrics
Metrics Loading ...
Article Details
How to Cite
[1]
D. Frem, “Some nitrogen-rich heterocycles derivatives as potential explosives and propellants: A theoretical study”, J. Serb. Chem. Soc., vol. 81, no. 6, pp. 687–695, Jul. 2016.
Issue
Section
Materials
Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
