About: Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://onlinelibrary.wiley.com/doi/10.1002/qua.24209/abstract;jsessionid=021D81465607F4028BECFF15D9D7650E.f04t02
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216275:25310/13:39896419!RIV14-MSM-25310___
http://linked.open...avai/riv/aktivita	I S
http://linked.open...avai/riv/aktivity	I, S
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk Yan, Qi Long
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Pardubice / Fakulta chemicko-technologická
http://linked.open...dnocenehoVysledku	110823
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/13:39896419
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular structure; explosives; sensitivity; modeling; quantum chemistry (en)
http://linked.open.../riv/klicoveSlovo	quantum chemistry molecular structure modeling sensitivity explosives
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[DAEB31C80934]
http://linked.open...i/riv/nazevZdroje	International Journal of Quantum Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	113
http://linked.open...iv/tvurceVysledku	Zeman, Svatopluk Yan, Qi Long
http://linked.open...ain/vavai/riv/wos	000315957500001
issn	0020-7608
number of pages	13 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/qua.24209
http://localhost/t...ganizacniJednotka	25310

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