Reactive Molecular Dynamics Simulations of the Thermal Decomposition Mechanism of 1,3,3‐Trinitroazetidine

Abstract

1,3,3-Trinitroazetidine (TNAZ) has a molecular formula of C H N O and the characteristics of low melting point, low impact sensitivity and good thermal stability. It is suitable for melt casting and pressed charges, and it has broad prospects for applications in low-sensitivity ammunition. In this study, the thermal decomposition of TNAZ crystals at high temperature was calculated by molecular dynamics simulation with the ReaxFF/lg reactive force field. The change in the potential energy of TNAZ, the formation of small-molecule products and clusters, and the initial reaction path of TNAZ were analysed. The kinetic parameters of different reaction stages in TNAZ thermal decomposition were obtained. The primary thermal decomposition reaction of TNAZ was found to be as follows: N-NO and C-NO bonds broke; a H atom on the quaternary ring was transferred to the nitro group; and the C-HNO and N-HNO bonds broke. The main decomposition products of TNAZ were thus NO , NO, N , H O, CO and HNO , as well as macromolecular clusters. The size of the cluster structure was related to the reaction temperature, and the higher the temperature was, the smaller the cluster size was.

Some Ions of TNAZ - A DFT Study

“…By means of molecular dynamics simulation with the ReaxFF/lg reactive force field, reactive molecular dynamics simulations of the thermal decomposition mechanism of 1,3,3trinitroazetidine has been studied where the thermal decomposition of TNAZ crystals at high temperature was calculated [22]. Then, the authors succeeded to analyze all of the change in the potential energy of TNAZ, the formation of small-molecule products and clusters, and the initial reaction path of TNAZ.…”

Diagonally Compressed TNAZ - A DFT Treatment

“…By means of molecular dynamics simulation with the ReaxFF/lg reactive force field, reactive molecular dynamics simulations of the thermal decomposition mechanism of 1,3,3-trinitroazetidine has been studied where the thermal decomposition of TNAZ crystals at high temperature was calculated [21]. Thus, the authors managed to analyzed all of the change in the potential energy of TNAZ, the formation of small-molecule products and clusters, and the initial reaction path of TNAZ.…”

“…Thus, the authors managed to analyzed all of the change in the potential energy of TNAZ, the formation of small-molecule products and clusters, and the initial reaction path of TNAZ. The kinetic parameters of different reaction stages in thermal decomposition of TNAZ were obtained [21].…”

A DFT Treatment of Some Aluminized 1,3,3-Trinitroazetidine (TNAZ) Systems - A Deeper Look

“…The change in the potential energy of TNAZ, the formation of small-molecule products and clusters, and the initial reaction path of TNAZ were analyzed. The kinetic parameters of different reaction stages in TNAZ thermal decomposition were obtained [19].…”