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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Propellants Explosives Pyrotechnics

ISSN

0721-3115

e-ISSN

—

Svazek periodika

37

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

5

Strana od-do

609-613

Kód UT WoS článku

000309597700014

EID výsledku v databázi Scopus

—