Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials

Abstract

A variety of initial reactions are favorable for MTO and MTO3N, two possible candidates for green energetic materials.

Predicted detonation properties at the Chapman–Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics

“…25 Then we studied the initial reaction mechanisms for thermal decomposition using quantum mechanics dynamics simulations. 26 These simulations suggested that MTO3N would have good thermal stability while MTO would exhibit intermolecular hydrogen transfer processes that might lead to higher sensitivity. 26 In this paper we predict the performance of MTO and MTO3N by using ReaxFF Reactive Molecular Dynamics (ReaxFF-RxMD) to predict the Chapman-Jouguet state of a sustaining detonation wave.…”

“…26 These simulations suggested that MTO3N would have good thermal stability while MTO would exhibit intermolecular hydrogen transfer processes that might lead to higher sensitivity. 26 In this paper we predict the performance of MTO and MTO3N by using ReaxFF Reactive Molecular Dynamics (ReaxFF-RxMD) to predict the Chapman-Jouguet state of a sustaining detonation wave. Here the detonation products are predicted directly from the reactive dynamics simulation of the complex chemical reactions starting from initial reactant to the thermodynamic conditions of the CJ state, with no assumptions about composition of the products.…”

“…Although MTO3N does not exhibit the highest D CJ and P CJ , it does show a much higher detonation temperature (T CJ = 3730 K) than other EMs considered here. Combined with the good impact sensitivity 24 and thermal stability, 26 MTO and MTO3N are promising new EMs. As discussed elsewhere, 26 we expect MTO3N to be less sensitive than MTO.…”

“…Combined with the good impact sensitivity 24 and thermal stability, 26 MTO and MTO3N are promising new EMs. As discussed elsewhere, 26 we expect MTO3N to be less sensitive than MTO. To verify that the CJ point predicted by quadratic polynomial fitting is reliable, we performed an additional NVT-MD simulation at the CJ state (V = V CJ , T = T CJ ).…”

Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

“…Indeed, we have also used the crystal structures predicted in this paper to study the thermal decomposition of MTO and MTO3N using ab initio quantum mechanics molecular dynamics (QMMD) methods. 14 These high level QM calculations showed that the proposed MTO and MTO3N materials should have excellent performance; however, we found that MTO should be more sensitive than MTO3N because it undergoes a simultaneous two proton transfer at modest temperature or pressure. This shows the value of the structures reported herein and the importance of having a practical methodology for crystal structure prediction, which is the focus of the current paper.…”