Computer‐Assisted Prediction of Novel Target High‐Energy Compounds

Abstract

A methodology of predicting novel target high‐energy compounds has been developed. A formalized approach to computer generation of structural isomers starting from previous optimized gross formula has been elaborated on the joined basis of the graph theory, molecular crystal structure modeling methods and quantum chemistry calculations. Chemical structures are generated as graphs which are subsequently converted to 3D representations. Then, some physical and chemical properties are calculated to evaluate the suitability of the generated compounds for practical purposes. Predictive capacity of this approach was demonstrated during the computer generation of new caged compounds structure with high energy content.

Synthesis and Properties of Tetranitro‐Substituted Adamantane Derivatives

“…The activation of the four tertiary carbon atoms succeeds via an initial bromination to yield 1,3,5,7-tetrabromoadamantane (1)a sac olorless crystalline solid in the presence of aluminum bromide; [7] this was later improvedb yu sing the more economic chloride AlCl 3 . [8] This replacementh ad no influenceo nt he overall yield of 1.F urther reactiono f1 with fumings ulfurica cid, silver sulfate, and aqueous sodiumh ydroxide afforded the correspondingh ydrolysis product, 1,3,5,7-tetrahydroxyadamantane (2), which is as uitable precursor for the synthesis of nitro esters and nitrocarbamates.…”

“…In addition to the high energy content and crystal density,t hey should exhibit good stability, environmental compatibility, and low sensitivity to external stimuli. [3] Adamantane derivatives, in particularp olynitroadamantanes as ac lass of polynitrated cage compounds, are recognized as promisinge xplosives andp ropellants with a high degree of thermal stability. [4] Their calculated densities, sensitivities, and detonation properties are similart ot hose obtained for standardh igh explosives like RDX (hexogen), HMX (octogen), TNT (trinitrotoluene), and PETN (pentaerithrityltetranitrate).…”

Theoretical studies on new potential high energy density compounds (HEDCs) adamantyl nitrates from gas to solid

“…where each term in eqs (4) and (5) is defined as follows: D, the detonation velocity (km·s 1 ); P, the detonation pressure (GPa); N, the moles of detonation gases per gram of explosive; M, the average molecular weight of these gases; Q, the heat of detonation (J·g 1 ); and U 0 , the loaded density of explosives (g·cm 3 It is troublesome to predict the explosive crystal density from theory. The U of each adamantyl nitrate was obtained from dividing the average mole volume by the molecular weight.…”

Computer code for the optimization of performance parameters of mixed explosive formulations

“…The study of energetic systems by theoretical methods has accelerated dramatically over the course of the last two decades and has proved considerable insight into the understanding of energetic materials [1][2][3][4][5]. The ability to predict the performance parameters of new explosive formulation is very much useful before one undertakes the laborious and expensive process of synthesising/formulating the same.…”