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

A new interesting article has been published in Chemphyschem. 2018 Oct 19;19(20):2683-2695. doi: 10.1002/cphc.201800550. Epub 2018 Aug 9. and titled:

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

Authors of this article are:

Junying WU, Yanxi H, Lijun Y, Deshen G, Fuping W, Heqi W, Lang C.

A summary of the article is shown below:

1,3,3-Trinitroazetidine (TNAZ) has a molecular formula of C3 H4 N4 O6 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-NO2 and C-NO2 bonds broke; a H atom on the quaternary ring was transferred to the nitro group; and the C-HNO2 and N-HNO2 bonds broke. The main decomposition products of TNAZ were thus NO2 , NO, N2 , H2 O, CO2 and HNO2 , 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.

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This article is a good source of information and a good way to become familiar with topics such as:

Clusters;Molecular dynamics;ReaxFF/lg;TNAZ;Thermal decomposition

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