Calculation of the Density and Detonation Properties of C, H, N, O and F Compounds: Use in the Design and Synthesis of New Energetic Materials

Abstract

The estimation of the density and detonation properties of C, H, N, O, F explosives is discussed. A simple computer program, “Energy”, first developed at the Naval Weapons Center-China Lake in the early 1980’s is presented in an updated form. This program allows the rapid calculation of the estimated properties of both known and hypothetical energetic materials. A review of the use of this program in the synthesis of new energetic materials is given.
 

Magic of Numbers: A Guide for Preliminary Estimation of the Detonation Performance of C–H–N–O Explosives Based on Empirical Formulas

“…To date, a number of theoretical methods are developed to predict the detonation properties of materials, including heat of detonation; detonation pressure, velocity, and temperature; Gurney energy; and power (strength) . Also, a number of different thermodynamic codes and methods, including various structure–property relationships and neural networks, are developed to perform such calculations; − however, currently, the most popular software are EXPLO-5, Cheetah, Lotuses, EMDB, etc.…”

Research output software for energetic materials based on observational modelling 2.1 (RoseBoom2.1©)

“…A general overview of the evolution of explosives is displayed in Figure 5 along with the chronological order of the different empirical models implemented in RoseBoom2.1 © , a direct comparison between old and modern explosives is given in Table 2. The work reported in this thesis contributed to the further testing of these models, with the aim of determining whether they are only suitable for the classical nitrated-carbonbackbone type of explosive molecules, or whether they can also be applied to the new-generation explosives from the 2000s and 2010s which are commonly nitrogen-rich, contain N-oxide groups or are cages, and which have not been tested using the older models of Rothstein and Petersen [11] , Holden [4] , Stine [12] , Joback [13] , Kamlet and Jacobs [14] . Additionally, recent models by Zohari [15] and Keshavarz [16][17][18][19] were implemented into RoseBoom2.1 © to investigate whether using the newer models will provide more accurate predictions.…”

“…Therefore, the future goal is to predict the properties of energetic materials with RoseBoom © so precisely, that only synthesis attempts are undertaken for compounds which have a future without failure. The program RoseBoom2.1 © is already superior to current programs based on empirical modeling like Energy [4] and EMDB [5] in terms of user-friendliness due to the sloth function, which also eliminates man-made mistakes when entering the variables. In addition to that it has no mistakes in the empirical formulas encoded into it unlike Energy [4] .…”

“…There are many computer codes already available such as EXPLO5 [2] or Cheetah 9.0 [3] , however, they both require an accurate density and heat of formation for the explosive as the input in order to calculate the detonation velocity and detonation pressure. Or they need the user to supply a lot of information about the molecule manually like Energy [4] and EMDB [5] . Therefore, it is of great interest to find other methods for calculating the detonation velocity, detonation pressure and other related values which are more time-efficient and don't require knowledge of the density or necessitate calculation of the heat of formation for an unknown compound, which can be time-consuming to calculate, or needs to be determined experimentally.…”

Nitrato Functionalized Polymers for High Energy Propellants and Explosives: Recent Advances

“…4). [37] Synthesis Polyglycidyl nitrate was first synthesized by Thelan et al at the Naval Ordnance Test Station by the polymerization of the monomer glycidyl nitrate using a variety of Lewis acid catalysts, mainly stannic chloride. But the purification of glycidyl nitrate by distillation is an inefficient method with poor yield.…”