Reactive molecular dynamics simulations on the thermal decompositions and oxidations of TKX-50 and twinned TKX-50

作者：Jing Li, Shaohua Jin, Lan Guanchao, Shusen Chen, Qinghai Shu, Lijie Li, Kun Chen · 发表于：CrystEngComm · 年份：2020 · DOI：10.1039/d0ce00199f · 被引用次数：39 · 研究领域：Energetic Materials and Combustion、Thermal and Kinetic Analysis、Chemical Thermodynamics and Molecular Structure

The influence of twinned crystals on the performance of TKX-50 is investigated using normal TKX-50 and twinned TKX-50 supercells. ReaxFF-lg reactive molecular dynamics simulations are performed to study thermal decomposition and oxidation.