Comparison with molecular surface electrostatic potentials and thermal reactivity of nitramines

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F15%3A39900189" target="_blank" >RIV/00216275:25310/15:39900189 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Comparison with molecular surface electrostatic potentials and thermal reactivity of nitramines

Popis výsledku v původním jazyce

Molecular surface electrostatic potentials VS(r) (ESP) of seventeen nitramines have been calculated. As a criterion of the imbalance between the maximum positive, VS,max and minimum negative, VS,min, values of molecular surface electrostatic potentials their sum was derived and used as a new simple characteristic for ESPs - VS,?. These VS,? values have close relationships with the Arrhenius parameters, activation energy Ea and preexponent log A, of thermal decomposition of the nitramines studied. The correlation between the VS,? values and heats of fusion of the nitramines studied is described. These findings suggested analyzing the physico-chemical behavior of the nitramine crystals during this decomposition; in this connection an investigation was carried out using isothermal thermogravimetry and scanning electron microscopy of thermally exposed crystals of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (sintering of its crystal surfaces), of beta-1,3,5,7-tetranitro-1,3,5,7-

Název v anglickém jazyce

Comparison with molecular surface electrostatic potentials and thermal reactivity of nitramines

Popis výsledku anglicky

Molecular surface electrostatic potentials VS(r) (ESP) of seventeen nitramines have been calculated. As a criterion of the imbalance between the maximum positive, VS,max and minimum negative, VS,min, values of molecular surface electrostatic potentials their sum was derived and used as a new simple characteristic for ESPs - VS,?. These VS,? values have close relationships with the Arrhenius parameters, activation energy Ea and preexponent log A, of thermal decomposition of the nitramines studied. The correlation between the VS,? values and heats of fusion of the nitramines studied is described. These findings suggested analyzing the physico-chemical behavior of the nitramine crystals during this decomposition; in this connection an investigation was carried out using isothermal thermogravimetry and scanning electron microscopy of thermally exposed crystals of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole (sintering of its crystal surfaces), of beta-1,3,5,7-tetranitro-1,3,5,7-

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

HanNeng CaiLiao (Chinese Journal of Energetic Materials)

ISSN

1006-9941

e-ISSN

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Svazek periodika

23

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CN - Čínská lidová republika

Počet stran výsledku

7

Strana od-do

1155-1161

Kód UT WoS článku

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EID výsledku v databázi Scopus

2-s2.0-84951731192