A new approach to the application of molecular surface electrostatic potential in the study of detonation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39895289" target="_blank" >RIV/00216275:25310/12:39895289 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/prep.201100065" target="_blank" >http://dx.doi.org/10.1002/prep.201100065</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/prep.201100065" target="_blank" >10.1002/prep.201100065</a>
Alternative languages
Result language
angličtina
Original language name
A new approach to the application of molecular surface electrostatic potential in the study of detonation
Original language 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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Propellants Explosives Pyrotechnics
ISSN
0721-3115
e-ISSN
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Volume of the periodical
37
Issue of the periodical within the volume
5
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
609-613
UT code for WoS article
000309597700014
EID of the result in the Scopus database
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