Computational Studies of Energetic Property Peculiarities in Trinitrophenyl-Substituted Nitramines

Abstract

This research was performed using Becke’s three-parameter hybrid functional approach with non-local correlation provided by Lee, Yang, and Parr and the cc-pVTZ basis set. The geometry, total energy, and heat of formation of the most stable conformers of the nitramines under study were obtained to obtain the density, resistance to shock stimuli, detonation pressure, and velocity of the materials under study. The results obtained allow us to predict new multipurpose energetic materials with a good balance between energy and stability. Our findings show that N-(2-nitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, N-(2,4,6-trinitrophenyl)-N-[(3,4,5-trinitro-1H-pyrazol-1-yl)methyl]nitramine, N-(2,2-dinitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, N-(2,2,2-trinitroethyl)-N-(2,4,6-trinitrophenyl)nitramine, and N-(trinitromethyl)-N-(2,4,6-trinitrophenyl)nitramine possess better explosive properties and a greater stability compared to tetryl, although they remain sensitive to shock stimuli. Referring to the results obtained, we recommend new tetryl analogs containing dinitroethyl, trinitroethyl, and trinitromethyl substituents for practical usage.

Theoretical Investigation on Selected 3-Amino-5-[(2,4,6-trinitrophenyl)amino]-1H-1,2,4-triazole Salts with Energetic Anions: A Perspective

“…These equations are given in [57]. The detonation velocities calculated by these equations coincide well with those obtained by the very well-known Kamlet-Jacobs equation [42,55,[58][59][60][61].…”

“…In short, the detonation velocity calculated by applying the above approach coincides well with that of 7.59-7.7 km/s presented by other researchers. Additionally, it is an experimentally confirmed conclusion followed by the above approach results, that tetryl energetic properties are worse than that of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine, and their properties are worse than TNT [9][10][11][12][13]34,55,56]. However, this approach is not acceptable for the rest of the compounds, i.e., compounds consisting of halogens.…”

Theoretical Investigation on Selected 3-amino-5- [(2,4,6-trinitrophenyl)amino]-1H-1,2,4-triazole Salts with Perspective Energetic Anions

“…These equations are given in [57]. The detonation velocities calculated by these Equations coincide well with those obtained by the very well-known Kamlet-Jacobs equation [41,55,60,61].…”

“…In short, the detonation velocity calculated by applying the above approach coincides well with that of 7.59-7.7 km/s presented by other researchers. Additionally, it is an experimentally confirmed conclusion followed by the above approach results, that tetryl energetic properties are worse than that of N-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine, and their ones are worse than TNT [9][10][11][12][13]34,55,56]. However, this approach is not acceptable for the rest of the compounds, i.e.…”

Accelerating the Design of High-Energy-Density Hydrocarbon Fuels by Learning from the Data

“…To this end, successive researchers have devoted themselves to this field and are committed to designing and synthesizing new HEDH fuels [7][8][9], where cyclic hydrocarbons with a high stain energy usually possess a high density and high gravimetric net heat of combustion [10,11]. Compared to the traditional trial-and-error approaches, computational modeling and design has been established as an important way to accelerate the discovery of new materials with the rapid growth of computing power, by using highthroughput computations, machine learning, and quantum chemistry calculations [12][13][14][15][16][17][18][19][20][21]. Moreover, Xiao's groups investigated the pentacyclo[5.4.0.0 2,6 .0 3,10 .0 5,9 ]undecane (PCU) and its hydrocarbon derivatives, and expressed its promising application as an HEDH Molecules 2023, 28, 7361 2 of 9 fuel through DFT studies [22].…”