摘要
为了研究H_(2)O和H_(2)O_(2)溶剂分子对含能共晶热稳定性的影响机制,采用分子动力学(MD)模拟方法对α-CL-20和CL-20/H_(2)O(2正交、单斜)中溶剂分子的扩散行为及其热解机理进行了研究。结果表明,H_(2)O和H_(2)O_(2)都会随着温度的升高从晶胞中扩散出来,其中H_(2)O分子扩散得更快;温度低于500 K时单斜晶型CL-20/H_(2)O_(2)晶格框架具有阻碍溶剂分子H_(2)O_(2)扩散的作用,而温度高于500 K时,这种阻碍作用将不复存在。热分解过程中,α-CL-20释能最慢,且其中CL-20的分解也是最慢的;温度低于1500 K时,溶剂分子对含能组分热解呈现出一定的稳定化作用,但此作用随着温度的升高而消失。此外,溶剂的存在能明显增加晶格能。
In order to clarify the influence mechanism of H_(2)O and H_(2)O_(2) molecules on the thermal stability of energetic cocrystals,molecular dynamics(MD)simulation method was employed to analyze the diffusion behavior and thermal decomposition mechanism of solvent molecules inα‑CL‑20 and CL‑20/H_(2)O_(2)(orthogonal/monoclinic).The results show that both H_(2)O and H_(2)O_(2) will diffuse out of the cell as the temperature rises,among which H_(2)O molecules diffuse faster;when the temperature is lower than 500 K,the monoclinic CL‑20/H_(2)O_(2) lattice framework has the ability to hinder the diffusion of H_(2)O_(2) molecules.When the temperature rises above 500 K,this hindering effect no longer exists.In the process of thermal decomposition,α‑CL‑20 releases energy the slowest,and the decomposition of CL‑20 also proceeds the slowest;when the temperature is lower than 1500 K,the solvent exhibits a certain stabilizing effect on the thermal decomposition of energetic components,but this effect disappears as the temperature rises.In addition,the presence of solvents can increase the lattice energy significantly.
作者
王凡凡
李如江
张朝阳
WANG Fan-fan;LI Ru-jiang;ZHANG Chao-yang(Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621999,China;College of Environment and Safety Engineering,North University of China,Taiyuan 030051,China)
出处
《含能材料》
EI
CAS
CSCD
北大核心
2022年第1期2-11,共10页
Chinese Journal of Energetic Materials
基金
国家自然科学基金(21875227)
山西省自然科学基金(201901D111143)。
