About: A new approach to the application of molecular surface electrostatic potential in the study of detonation

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In a sample of 22 nitramines, the simplest features of surface electrostatic potentials (SEPs), their positive (VS,max) and negative (VS,min) extremes, are related to their detonation velocities, D, at maximal theoretical densities. The relationships between the VS,min and D values logically show the nitramino group as responsible for detonation initiation for these compounds. On the other hand, the VS,max values gave complicated relationships. As a criterion of the imbalance between the VS,max and VS,min extremes their sum was derived and used as a new simple characteristic of SEPs, VS,sigma. The VS,sigma values have close relationships with the D values and the corresponding relationships uniquely determine the nitramino grouping as a reactivity center for detonation of nitramines. This new criterion is shown to be the best SEP characteristic for the study of detonation initiation. In all the relationships mentioned in this study of nitramines, the increase in potentials and/or their sum correspond with an increase in the D values (energy content of molecules). In a sample of 22 nitramines, the simplest features of surface electrostatic potentials (SEPs), their positive (VS,max) and negative (VS,min) extremes, are related to their detonation velocities, D, at maximal theoretical densities. The relationships between the VS,min and D values logically show the nitramino group as responsible for detonation initiation for these compounds. On the other hand, the VS,max values gave complicated relationships. As a criterion of the imbalance between the VS,max and VS,min extremes their sum was derived and used as a new simple characteristic of SEPs, VS,sigma. The VS,sigma values have close relationships with the D values and the corresponding relationships uniquely determine the nitramino grouping as a reactivity center for detonation of nitramines. This new criterion is shown to be the best SEP characteristic for the study of detonation initiation. In all the relationships mentioned in this study of nitramines, the increase in potentials and/or their sum correspond with an increase in the D values (energy content of molecules). (en)
Title	A new approach to the application of molecular surface electrostatic potential in the study of detonation A new approach to the application of molecular surface electrostatic potential in the study of detonation (en)
skos:prefLabel	A new approach to the application of molecular surface electrostatic potential in the study of detonation A new approach to the application of molecular surface electrostatic potential in the study of detonation (en)
skos:notation	RIV/00216275:25310/12:39895289!RIV13-MSM-25310___
http://linked.open...avai/predkladatel	Fakulta chemicko-technologická
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM0021627501)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Zeman, Svatopluk
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	120349
http://linked.open...ai/riv/idVysledku	RIV/00216275:25310/12:39895289
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	nitramines; potentials; electrostatic; detonation (en)
http://linked.open.../riv/klicoveSlovo	potentials detonation nitramines electrostatic
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[C82E71A2D62A]
http://linked.open...i/riv/nazevZdroje	Propellants Explosives Pyrotechnics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	37
http://linked.open...iv/tvurceVysledku	Friedl, Zdeněk Zeman, Svatopluk
http://linked.open...ain/vavai/riv/wos	000309597700014
http://linked.open...n/vavai/riv/zamer	Aimed preparation of special compounds and materials and investigation of their physical and chemical properties and supramolecular structures
issn	0721-3115
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/prep.201100065
http://localhost/t...ganizacniJednotka	25310
is http://linked.open...avai/riv/vysledek of	A new approach to the application of molecular surface electrostatic potential in the study of detonation

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