Theoretical Prediction of Properties of Aliphatic Polynitrates

Abstract

Aliphatic polynitrates are studied using the density functional theory B3LYP method with basis set 6-31G*. The assigned infrared spectrum is obtained and is used to compute the thermodynamic properties based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics. On comparison of the theoretical densities with the experimental ones, the reliability of this theoretical method is tested. Detonation properties are evaluated using the modified Kamlet-Jacobs equations based on the calculated densities and heats of formation. According to the largest exothermic principle, the relative specific impulse (Is) is investigated by calculating the enthalpy of combustion (ΔH(comb)) and the total heat capacity (C(p,gases)). It is found that the introduction of methylene nitrate group could decrease the specific impulses on whole. Moreover, in combination with the energetic properties, xylitol pentanitrate, mannitol hexanitrate, volemitol heptanitrate, and 1,2,3,4,5,6,7,8-octanitrate n-octane are potential candidates for high energy density compounds.

Prediction of Gurney Parameters Based on an Analytic Description of the Expanding Products

“…Recent modeling studies are mainly focused on sensitivities [4][5][6][7][8]. Performances of conventional high explosives are most often characterized in term of detonation parameters calculated on the basis of well-established approaches, using thermochemical computer codes [9,10], empirical correlations [11,12], and quantum mechanical calculations [13]. However, because the role of explosives is to provide kinetic energy to driven materials, the velocity U that may be imparted to metal flyers often better reflects their performance than detonation parameters.…”

Crystal Structure, Sensitiveness and Theoretical Explosive Performance of Xylitol Pentanitrate (XPN)

“…For comparison, Table 5 also includes calculated (Cheetah) and experimental literature detonation parameters for ETN, PETN and RDX [30,[37][38][39][40][41]. (Table 5) [6]. The detonation velocity is also comparable to the values calculated for ETN (8.706 km s À1 ), RDX (8.727 km s À1 ) and PETN (8.843 km s À1 ).…”

“…Concomitantly, Wang et al published a theoretical study predicting the spectral, physical, thermodynamic and energetic properties of XPN, and other related compounds, and was suggested as a possible candidate for use in solid rocket propellant formulations [6]. Molecular structures predicted by density functional theory at the B3LYP/6-31G* level of theory were utilised to predict theoretical densities.…”

A Theoretical Study of Polyethylene Glycol Polynitrates as Potential Highly Energetic Plasticizers for Propellants

“…For the unsynthesized compounds, we have recommended and used the theoretical crystalline density (ρ cal. ) and HOFs estimated by the semiempirical MO PM3 [33] method, to evaluate D and P using the K-J equations [24,26,[34][35][36][37][38][39][40][41][42]. Since ρ 0 is smaller than ρ cal.…”

“…Their structures, heats of formation, pyrolysis mechanism, mechanical properties, etc. have been studied theoretically by the semi-empirical molecular orbital (MO) method [14,15], ab initio MO method and density functional theory (DFT) [16][17][18][19][20][21][22][23][24], molecular dynamics (MD) [18,25], etc. However, few reports have systematically studied the energetic properties, such as the density and specific impulse (I s ).…”