火炸药学报2017，Vol.40Issue(4)：38-43,49,7.DOI:10.14077/j.issn.1007-7812.2017.04.007
聚醚砜酮及其与ε-CL-20复合体系性能的分子动力学模拟
Molecular Dynamics Simulations for Performance of PPESK and PPESK/ε-CL-20 Composite System
摘要
Abstract
A new poly(phthalazinone ether sulfone ketone) (PPESK) was designed by introducing azide and amine into phthalazinone, and its effects on the stability and mechanical properties of ε-hexanitrohexaazaisowurtzitane (ε-CL-20) were studied.Based on COMPASS force field, the amorphous cell of PPESK was constructed and its density and glass transition temperature were studied.The molecular dynamics (MD) simulations of interface crystal model composed of four main growth face of ε-CL-20 and PPESK were performed, and the cohesive energy densities, binding energies and mechanical properties of PPESK/ε-CL-20 composite system were obtained.The results show that the density and glass transition temperature of PPESK obtained by calculation are accurate compared with literature.The difference of the solubility parameters (Δδ) between ε-CL-20 and PPESK is 8.512 (J/cm3)1/2, indicating that they have certain compatibility.The order of binding energy between PPESK and the main growth face of ε-CL-20 is (0 1 1) > (0 0 2) > (1 0-1) > (1 1 0).In which, the proportion of (0 1 1) face is 38.2% and it is the largest one;the mechanical coefficients of four kinds of PPESK/ε-CL-20 composite system are greatly decreased, indicating that the addition of PPESK can effectively reduce the rigidity and isotropy of ε-CL-20, and the plasticity of systems can be enhanced.关键词
聚醚砜酮/PPESK/六硝基六氮杂异伍兹烷/CL-20/玻璃化温度/结合能/力学性能/分子动力学Key words
poly(phthalazinone ether sulfone ketone)/PPESK/hexanitrohexaazaisowurtzitane/CL-20/glass transition temperature/binding energy/mechanical property/molecular dynamics分类
军事科技引用本文复制引用
王可,舒远杰,刘宁,王晓川,舒尧,武宗凯,丁小勇,卢莹莹..聚醚砜酮及其与ε-CL-20复合体系性能的分子动力学模拟[J].火炸药学报,2017,40(4):38-43,49,7.基金项目
国家自然科学基金(No.51373159) （No.51373159）
国际地区交流与合作项目(No.51511130036) （No.51511130036）
