Theoretical study on the detonation properties of energetic TNAD molecular derivatives

Compatibility study of trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD) with some energetic components and inert materials

“…Reactivity or compatibility of TNAD with some energetic components and inert materials is one of the most stringent aspects of TNAD in practical application. Liu et al [9,10] theoretically studied the detonation properties of energetic TNAD molecular derivatives and Prabhakaran et al [11] studied the kinetics and mechanism of thermal decomposition of TNAD, while Skare [12] and Svatopluk [13,14] had done the investigation on the thermal behavior of nitroamines including TNAD. Moreover, Ling Qiu et al [15,16] theoretically studied the structure of crystalline trans- 1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin by Ab Initio and Molecular Dynamics methods, seldom, however, has the compatibility of it with some energetic components and inert materials used in propellants been reported.…”

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least‐square calibration

“…Another model for estimation of the enthalpy of formation is the empirical models, such as QSPR model24 and group additive (GA) model,25–28 which can be adopted to estimate the approximate values for large molecules. Recently, a model combining the quantum chemical calculation with QSPR correction was proposed to improve the enthalpies of formation calculated by high level or low level quantum chemical methods 29–36. The general assumption behind this model is that the deviations of the calculated results by a quantum chemical method from the experiment results for different molecules have the same relative tendency and can be calibrated with statistical approach.…”

“…They also used neural network technique and multiple linear regression technique to correct the calculated Gibbs free energies, ionization energies, electron affinities, and adsorption energies at DFT level with various basis sets and the results are much improved 30. In a series of papers by Liu et al,31–34 a multiple linear regression technique was used to correct the calculated Δ f H calculated at DFT level with various basis sets and it was shown that calculated Δ f H values for 16 alkanes, after their correction, are closer to the experimental values than the calculated values at G3(MP3) level. Petersson et al9 also used the least‐square approach to correct the calculated Δ f H values for the extended G2 neutral test set by G2 method and various complete basis set (CBS) methods, and the errors are apparently reduced.…”

Theoretical investigation on crystal structure, detonation performance and thermal stability of a high density cage hexanitrohexaazaisowurtzitane derivative

“…This method has accurately predicted the densities, detonation velocities, and detonation pressures of the explosives. [21][22][23][24][25] Recently, an efficient and convenient way has been worked out to predict the crystalline densities of energetic materials containing C, H, N and O elements. Studies 26 have indicated that the theoretical molecular density is very close to the experimental crystal density when the average molar volume V estimated by Monte-Carlo method based on 0.001 electrons/bohr 3 density space at the B3LYP/6-31G** or 6-31G* level is used.…”