RESEARCH OF PHYSICO-CHEMICAL PROPERTIES OF SOME EXPLOSIVES BY COMPUTER MODELLING
Abstract
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).
About the Authors
T. L. Prazyan
Kemerovo State University
Russian Federation
Tigran L. Prazyan – Master’s Degree student at Kemerovo State University, engineer at the Department of General Physics
Russian Federation
Tigran L. Prazyan – Master’s Degree student at Kemerovo State University, engineer at the Department of General Physics
Yu. N. Zhuravlev
Kemerovo State University
Russian Federation
Yuriy N. Zhuravlev – Doctor of Physics and Mathematics, Head of the Department of General Physics
Russian Federation
Yuriy N. Zhuravlev – Doctor of Physics and Mathematics, Head of the Department of General Physics
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Review
For citations:
Prazyan T.L., Zhuravlev Yu.N. RESEARCH OF PHYSICO-CHEMICAL PROPERTIES OF SOME EXPLOSIVES BY COMPUTER MODELLING. SibScript. 2014;(4-2):137-144. (In Russ.)
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