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Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F13%3A39896419%21RIV14-MSM-25310___
rdf:type
n10:Vysledek skos:Concept
rdfs:seeAlso
http://onlinelibrary.wiley.com/doi/10.1002/qua.24209/abstract;jsessionid=021D81465607F4028BECFF15D9D7650E.f04t02
dcterms:description
Over the past 20 years, a no. of scientists have conducted numerous fundamental investigations based on quantum chem. theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large no. of theor. methods that have been used to predict their mech. and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addn., the theor. models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, mol. properties, and the ratios of C and H to oxygen for different classes of explosive compds. These are valid only for org. classes of explosives, though some special models have been proposed for inorg. explosives, such as azides. Over the past 20 years, a no. of scientists have conducted numerous fundamental investigations based on quantum chem. theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large no. of theor. methods that have been used to predict their mech. and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addn., the theor. models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, mol. properties, and the ratios of C and H to oxygen for different classes of explosive compds. These are valid only for org. classes of explosives, though some special models have been proposed for inorg. explosives, such as azides.
dcterms:title
Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review
skos:prefLabel
Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review
skos:notation
RIV/00216275:25310/13:39896419!RIV14-MSM-25310___
n10:predkladatel
n16:orjk%3A25310
n3:aktivita
n13:S n13:I
n3:aktivity
I, S
n3:cisloPeriodika
8
n3:dodaniDat
n4:2014
n3:domaciTvurceVysledku
n11:3859908 Yan, Qi Long
n3:druhVysledku
n7:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
110823
n3:idVysledku
RIV/00216275:25310/13:39896419
n3:jazykVysledku
n8:eng
n3:klicovaSlova
molecular structure; explosives; sensitivity; modeling; quantum chemistry
n3:klicoveSlovo
n5:molecular%20structure n5:explosives n5:modeling n5:quantum%20chemistry n5:sensitivity
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[DAEB31C80934]
n3:nazevZdroje
International Journal of Quantum Chemistry
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n4:2013
n3:svazekPeriodika
113
n3:tvurceVysledku
Yan, Qi Long Zeman, Svatopluk
n3:wos
000315957500001
s:issn
0020-7608
s:numberOfPages
13
n20:doi
10.1002/qua.24209
n19:organizacniJednotka
25310