摘要
采用密度泛函理论(DFT)研究了氧化剂高氯酸铵(001)、(210)、(011)、(201)四种晶面的表面能并对其进行从头算分子动力学(AIMD)模拟,测试其稳定性。基体组分甲苯二异氰酸酯(TDI)、三羟基甲基丙烷(TMP)、三氟化硼三乙醇胺络合物(T313)在氧化剂晶面的吸附能同样由DFT进行计算。针对基体和氧化剂之间的相互作用进行了化学理论分析,最后选取吸附物和晶面相互作用最强的T313-AP(201)体系,模拟其分子电子结构并观察原子间的电荷转移情况。通过多种理论方法在分子尺度上揭示键合剂(T313)与氧化剂(AP)的作用机制,证实老化过程中产生的关键产物来源。
Density functional theory(DFT)is used to study the surface energies of four crystal planes of oxidantammonium perchlorate(001),(210),(011),(201),and the surfaces’stability is tested by ab initio molecular dynamics(AIMD)simulation.The adsorption energies of the matrix components-toluene diisocyanate(TDI),trihydroxymethyl propane(TMP)and boron trifluoride tritylamine complex(T313)on the crystal planes of oxidizing agent are also calculated by DFT.The interaction between matrix and oxidizing agent is analyzed theoretically.Eventually,the T313-AP(201)system with the strongest interaction between adsorbent and crystal plane is selected for bader charge analysis to simulate its molecular electronic structure and observe the charge transfer between atoms.The mechanism of interaction between bonding agent(T313)and oxidizing agent(AP)is revealed on a molecular scale by various theoretical methods.The sources of critical products produced in the ageing process are confirmed.
作者
俞夏琪
冯格
赵金燕
李嘉远
邓声威
郑靖楠
李雯雯
王亚秋
沈榄
刘旭
徐威威
王建国
王式彬
姚子豪
毛成立
YU Xiaqi;FENG Ge;ZHAO Jinyan;LI Jiayuan;DENG Shengwei;ZHENG Jingnan;LI Wenwen;WANG Yaqiu;SHEN Lan;LIU Xu;XU Weiwei;WANG Jianguo;WANG Shibin;YAO Zihao;MAO Chengli(College of Chemical Engineering,Zhejiang University of Technology,Hangzhou 310014,Zhejiang,China;Shanghai Xinli Power Equipment Research Institute,Shanghai 201100,China)
出处
《化工学报》
EI
CSCD
北大核心
2022年第8期3511-3517,共7页
CIESC Journal
关键词
基体
氧化剂
键合剂
叠氮推进剂
密度泛函理论
燃料
计算化学
表面
matrix
oxidizing agent
bonding agent
azide propellant
density functional theory
fuel
computational chemistry
surface
