含能材料2025，Vol.33Issue(3)：284-294,11.DOI:10.11943/CJEM2024121
ε-CL-20冲击感度各向异性规律的分子动力学模拟研究
Simulation Study on the Anisotropy Rule of Impact Sensitivity of ε-CL-20
摘要
Abstract
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 simula-tions 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 cor-relation between stress,temperature,chemical reactions,and the direction of impact was analyzed.Results indicate a pro-nounced 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 perpen-dicular 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 par-allel to the molecular layers yield the highest sensitivity,while the impacts perpendicular to the molecular layer opposite result in low sensitivity.关键词
ε-CL-20/冲击感度/各向异性/层状堆积/ReaxFF-lg力场/多尺度冲击Key words
ε-CL-20/impact sensitivity/anisotropy/laminated accumulation/reaxff-lg force field/multiscale impact分类
武器工业引用本文复制引用
梁琳,王亚军,甘强,张文博,任姝,李根,冯长根..ε-CL-20冲击感度各向异性规律的分子动力学模拟研究[J].含能材料,2025,33(3):284-294,11.基金项目
国家自然科学基金(22275018) National Natural Science Foundation of China(No.22275018) （22275018）
