kemsuСибСкриптSibScript2949-21222949-2092Kemerovo State Universitykemsu-1081Research ArticleФизикаPHYSICSИССЛЕДОВАНИЕ ФИЗИКО-ХИМИЧЕСКИХ СВОЙСТВ РЯДА ВЗРЫВЧАТЫХ ВЕЩЕСТВ МЕТОДАМИ КОМПЬЮТЕРНОГО МОДЕЛИРОВАНИЯRESEARCH OF PHYSICO-CHEMICAL PROPERTIES OF SOME EXPLOSIVES BY COMPUTER MODELLINGПразянТ. Л.PrazyanT. L.

Празян Тигран Леонидович – магистрант по направлению «Физика конденсированного состояния вещества», ведущий инженер кафедры общей физики КемГУ

Tigran L. Prazyan – Master’s Degree student at Kemerovo State University, engineer at the Department of General Physics

Prazyan.tigran@yandex.ruЖуравлевЮ. Н.ZhuravlevYu. N.

Журавлев Юрий Николаевич – доктор физико-математических наук, заведующий кафедрой общей физики КемГУ

Yuriy N. Zhuravlev – Doctor of Physics and Mathematics, Head of the Department of General Physics

zhur@kemsu.ruКемеровский государственный университетРоссияKemerovo State UniversityRussian Federation20141903201604-2137144Copyright © Празян Т.Л., Журавлев Ю.Н., 20142014Празян Т.Л., Журавлев Ю.Н.Prazyan T.L., Zhuravlev Y.N.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.sibscript.ru/jour/article/view/1081

Методами компьютерного моделирования в рамках теории функционала электронной плотности с использованием локализованных базисных наборов и гибридного функционала B3LYP получены геометрические параметры молекул энергетических материалов TATB, PETN, RDX, TNB, TNTA, Si-PETN, C2N5O2H3 и C3N5O4H3 и исследованы механизмы образования химической связи. Рассчитаны параметры производительности детонации и факторы чувствительности. Предлагается ввести в рассмотрение новый фактор чувствительности – заселенность перекрывания связей (P(A – NO2).

Using the computer modeling, within density functional theory, as well as using a localized basis set and the B3LYP hybrid functional, the geometric parameters of the molecules of energetic materials of TATB, PETN, RDX, TNB, TNTA, Si-PETN, C2N5O2H3  and C3N5O4H3  have been obtained, and the mechanisms of chemical bonds formation have been researched. The parameters of the detonation performance and sensitivity factors have been calculated. It is proposed to introduce a new sensitivity factor – th  population of bond overlapping (P(A – NO2).

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The authors declare that there are no conflicts of interest present.