摘要
高聚物与2,6-二氨基-3,5-二硝基吡嗪-1-氧化物(LLM-105)的界面相互作用直接影响LLM-105的表面包覆效果,在原子分子层次的作用模式和强度分析,有助于揭示界面相互作用的微观机制。采用分子动力学(MD)方法,模拟了氟聚物(F2311,F2313,F2314,F2462)和聚氨酯(Estane 5703)与LLM-105不同晶面的界面相互作用,分析了高聚物与LLM-105晶面的作用模式和强度,初步提出了高聚物黏结剂的筛选原则,并采用该原则筛选了一个新的高聚物——硝化细菌纤维素(NBC),同时模拟了其与LLM-105晶面的相互作用。采用静态弹性常数分析法讨论了6种高聚物对LLM-105力学性能的影响。模拟结果表明,所选高聚物与LLM-105各晶面的结合能均为正值,结合强度从大到小的顺序为LLM-105/NBC≈LLM-105/Estane 5703>LLM-105/F2313≈LLM-105/F2314≈LLM-105/F2311>LLM-105/F2462。结合能最大的(1 0 1)晶面,在晶体中的显露面最小(0.39%),而结合能小的(0 2 0)和(0 1 1)晶面,其显露面却占了很大比例(二者之和>60%)。在界面相互作用中,范德华力均占据优势地位,远远超过静电相互作用。能与LLM-105发生强相互作用的高聚物应能同时提供氢键良给体和良受体。通过对有效各向同性模量和柯西(Cauchy)压值的分析得到,加入NBC、Estane 5703和F2462对LLM-105力学性能有所改善,F2311和F2313未有改善,而F2314则有所下降。
Interfacial interactions of polymers with 2,6-diamino-3,5-dinitropyrazine-1-oxide(LLM-105) directly influence the surface boating effects of LLM-105. The analyses of interactional models and strength at the atomic and molecular level will help to reveal the micro-mechanism of the interfacial interactions. In this work,molecular dynamics(MD)method was used to simulate the interfacial interactions of fluoropolymers(F2311,F2313,F2314,F2462)and polyurethane(Estane 5703)with LLM-105 at different crystal faces. Interactional mode and strength between the polymers and LLM-105 at different crystal faces were analyzed, and the screening principle of the polymer binders was preliminarily proposed. According to the principle,nitrifying bacterial cellulose(NBC,a new polymer)was selected and the interactions between NBC and LLM-105 were simulated. The effect of six polymers on the mechanical properties of LLM-105 was discussed using static elastic constant analysis. The simulation results show that the bonding energies of all polymers with LLM-105 at various crystal faces are positive and the increasing order of bonding strength is LLM-105/NBC≈LLM-105/Estane 5703>LLM-105/F2313≈LLM-105/F2314≈LLM-105/F2311>LLM-105/F2462. The (1 0 1)crystal face with the largest binding energy has the smallest exposed surface in the crystal(0.39%),while the(0 2 0)and (0 1 1)crystal faces with smaller binding energies have the larger exposed surface(>60% in total). The Van der Waals force is dominant in the interfacial interactions and is much higher than the electrostatic interactions. The polymers possessing strong interactions with LLM-105 simultaneously have good hydrogen-bonding donors and acceptors. The effective isotropic modulus and the Cauchy pressure values show that NBC,Estane 5703,and F2462 can slightly improve,F2311 and F2313 has no influence,and F2314 reduce the mechanical properties of LLM-105.
作者
郭蓉
杨志剑
段晓惠
裴重华
GUO Rong;YANG Zhi-jian;DUAN Xiao-hui;PEI Chong-hua(State Key Laboratory of Environment-friendly Energy Materials,Southwest University of Science and Technology,Mianyang 621010,China;Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621999,China)
出处
《含能材料》
EI
CAS
CSCD
北大核心
2019年第8期644-651,I0002,共9页
Chinese Journal of Energetic Materials
基金
国家自然科学基金资助（11572270）
中国工程物理研究院化工材料研究所横向项目
