Ab initio neural network MD simulation of thermal decomposition of a high energy material CL-20/TNT

Liqun Cao, Jinzhe Zeng, Bo Wang, Tong Zhu, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review


CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, also known as HNIW) is one of the most powerful energetic materials. However, its high sensitivity to environmental stimuli greatly reduces its safety and severely limits its application. In this work, ab initio based neural network potential (NNP) energy surfaces for both β-CL-20 and CL-20/TNT co-crystals were constructed. To accurately simulate the thermal decomposition processes of these two crystal systems, reactive molecular dynamics simulations based on the NNPs were performed. Many important intermediate species and their associated reaction paths during the decomposition had been identified in the simulations and the direct results on detonation temperatures of both systems were provided. The simulations also showed clearly that 2,4,6-trinitrotoluene (TNT) molecules in the co-crystal act as a buffer to slow down the chain reactions triggered by nitrogen dioxide and this effect is more significant at lower temperatures. Specifically, the addition of TNT molecules in the CL-20/TNT co-crystal introduces intermolecular hydrogen bonds between CL-20 and TNT molecules in the system, thereby increasing the thermal stability of the co-crystal. The current reactive molecular dynamics simulation is performed based on the NNP which helps in accelerating the speed of ab initio molecular dynamics (AIMD) simulation by more than 3 orders of magnitude while preserving the accuracy of density functional theory (DFT) calculations. This enabled us to perform longer-time simulations at more realistic temperatures that traditional AIMD methods cannot achieve. With the advantage of the NNP in its powerful fitting ability and transferability, the NNP-based MD simulation can be widely applied to energetic material systems.

Original languageEnglish (US)
Pages (from-to)11801-11811
Number of pages11
JournalPhysical Chemistry Chemical Physics
Issue number19
StatePublished - Apr 18 2022

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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