Phase transition induced by an external electric field as a buffer to facilitate the initial decomposition of a series of catenated nitrogen energetic systems: a first-principles study

Abstract

The effect of external electric field on crystal and electronic structures, Hirshfeld surfaces, hydrogen bonding network, mechanical properties, vibrational properties and initial decomposition mechanisms of series of chain-catenated Nx (x=4,...

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study

“…The impact of external fields has attracted considerable research interest in the recent literature. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] It is commonly believed that they can influence the structure, [18][19][20][21] reactivity, [22][23][24][25] and other electronic properties of a molecular system. [26][27][28][29] Earlier, we studied the behavior of chiral molecules in external fields and obtained similar results.…”

Initial Decomposition of DATB Induced by an External Electric Field

“…According to similar studies, 1,24,32 the common extra electric field value can be around 0.1 V/Å magnitude. For experiments, the common breakdown strength of energetic materials such as HMX, RDX, and PETN (pentaerythritol tetranitrate) is around 10 −3 V/Å, 33 which is an objective and common order of magnitude.…”

“…Energetic materials are substances that can produce a strong chemical reaction and release a quantity of energy under a certain external stimulation. , This kind of material has been widely used and researched in military and industrial fields because of its high performance and insensitive characteristics. , Among them, 1,3-diamino-2,4,6-trinitrobenzene (DATB), namely, C 6 H 5 N 5 O 6 , is a nitro aromatic explosive with low sensitivity, high stability, and many other excellent properties. − The one particular characteristic of the DATB molecule is its planar structure, and the molecules can be connected by hydrogen bonds into linear chains. As shown in Figure , three nitro groups are symmetrically distributed in the same phase of the benzene ring (hexagonal structure), while the hydrogen bond and two amino groups are linked to carbon atoms in the other phase.…”

“…Energetic materials are substances that can produce a strong chemical reaction and release a quantity of energy under a certain external stimulation. 1,2 This kind of material has been widely used and researched in military and industrial fields because of its high performance and insensitive characteristics. 3,4 Among them, 1,3-diamino-2,4,6-trinitrobenzene (DATB), namely, C 6 H 5 N 5 O 6 , is a nitro aromatic explosive with low sensitivity, high stability, and many other excellent properties.…”