ε-CL-20 冲击感度各向异性规律的分子动力学模拟研究

To investigate the anisotropy of impact sensitivity of the cage‐like energetic material hexanitrohexaazaisowurtzitane (ε‐CL‐20)，this work used the ReaxFF‐lg reactive force field and molecular dynamics method，multiscale impact loading simulations were performed on six typical crystallographic planes:(0 1 0)，(1 1 0)，(2 0 ^-1)，(0 1 1)，(1 1 ^-1)，and(0 0 1). The correlation between stress，temperature，chemical reactions，and the direction of impact was analyzed. Results indicate a pronounced anisotropy in the impact sensitivity of ε‐CL‐20，with the sensitivity ranking of the planes as(0 1 0)>(1 1 0)>(2 0 ^-1)≈ (0 1 1)>(1 1 ^-1)>(0 0 1). The system exhibits the strongest thermo‐mechanical and chemical responses when impacted perpendicular to the(0 1 0)plane，implying the highest sensitivity. In contrast，the weakest responses and lowest sensitivity occurs when impacted perpendicular to the(0 0 1)plane. Based on these findings，for planar layered energetic materials，impacts parallel to the molecular layers yield the highest sensitivity，while the impacts perpendicular to the molecular layer opposite result in low sensitivity.