In:
Chinese Journal of Chemical Physics, AIP Publishing, Vol. 21, No. 3 ( 2008-06-01), p. 250-254
Kurzfassung:
An assumptive theoretical relationship is suggested to describe the property of molecular atomization energy and energy transfer rate in the initiation of explosions. To investigate the relationship between atomization energy and energy transfer rate, the number of doorway modes of explosives is estimated by the theory of Dlott and Fayer in which the rate is proportional to the number of normal mode vibrations. It was evaluated frequencies of normal mode vibrations of eight molecules by means of density functional theory (DFT) at the b3p86/6-31G(d,p) level. It is found that the number of doorway modes shows a linear correlation to the atomization energies of the molecules, which were also calculated by means of the same method. A mechanism of this correlation is discussed. It is also noted that in those explosives with similar molecular structure and molecular weight, the correlation between the atomization energy and the number of doorway modes is higher.
Materialart:
Online-Ressource
ISSN:
1674-0068
,
2327-2244
DOI:
10.1088/1674-0068/21/03/250-254
Sprache:
Englisch
Verlag:
AIP Publishing
Publikationsdatum:
2008
ZDB Id:
2381472-X
SSG:
6,25
