基于组合DFT方法的ECSP配比设计策略研究  

Research on ECSP proportioning design strategy based on combination DFT method

作　　者：李门 李天鹏 高欣宝 LI Men;LI Tianpeng;GAO Xinbao(National Demonstration Center of Experimental Teaching for Ammunition Support and Safety Evaluation Education,Army Engineering University of PLA,Shijiazhuang 050000,China;Key Laboratory of PLA for Ammunition Support and Safety Evaluation,Army Engineering University of PLA,Shijiazhuang 050000,China)

机构地区：[1]陆军工程大学弹药保障与安全性评估国家级实验教学示范中心,石家庄050000 [2]陆军工程大学弹药保障与安全性评估军队重点实验室,石家庄050000

出　　处：《固体火箭技术》2024年第4期557-564,共8页Journal of Solid Rocket Technology

摘　　要：为提高电控固体推进剂(ECSP)配比设计中能量特性参数计算效率以及解决传统配比设计策略未考虑组分含量同步变化的问题,提出了一种基于revDSD-PBEP86-D3(BJ)泛函的组合密度泛函理论(DFT)方法(co-revDSD),将几何优化、振动分析、单点能计算、单点能外推等步骤组合,并结合非迭代三激发电子相关耦合簇(CCSD(T))方法进行了校正,对比了部分有机物生成焓的实验值和co-revDSD方法的计算值;建立了基于评价指数的配比设计策略,基于co-revDSD方法计算了ECSP组分生成焓,绘制了考虑ECSP不同组分含量同步变化时的能量特性参数云图。结果表明,co-revDSD方法可以高效地计算生成焓,部分有机物的实验值和co-revDSD方法的计算值误差在-5%~5%之间;硝酸羟胺(HAN)的生成焓-250.031 kJ·mol^(-1),聚乙烯醇(PVA)的生成焓与重复单元数成正比,比例系数为-219.117;氧化剂/燃料(O/F)比和Al含量的增大在一定范围内均会造成ECSP的能量特性参数的增大,增大Al含量和O/F比可在比冲合适的条件下尽可能降低燃烧温度及燃气平均相对分子质量。To improve the efficiency of energy characteristic parameter calculation in the proportioning design of electronic solid propellants(ECSP)and solve the problem of traditional proportioning design strategies not considering synchronous changes in component content,The combined density functional theory(DFT)method(co⁃revDSD)based on rev DSD⁃PBEP86⁃D3(BJ)functional was proposed.The calculation steps of geometric optimization,vibration analysis,single point energy calculation,and single point energy extrapolation were combined,and the non⁃iterative three excited electron correlated coupling cluster(CCSD(T))method was used for correction.The experimental values of the enthalpy of organic compound formation and the calculated values of the co⁃revDSD method were compared.A ratio design strategy based on evaluation index was established,and the enthalpy of forma⁃tion of ECSP components was calculated using the co⁃revDSD method.A cloud map of energy characteristic parameters considering synchronous changes in different component contents of ECSP was drawn.The results show that the co⁃revDSD method can efficiently calculate the enthalpy of formation,and the experimental values of some organic compounds have an error of-5%to 5%compared to the calculated values of the co⁃revDSD method.The enthalpy of formation of hydroxylamine nitrate(HAN)is-250.031 kJ·mol^(-1),and the enthalpy of formation of polyvinyl alcohol(PVA)is directly proportional to the number of repeating units,with a proportional co⁃efficient of-219.117.The increase of oxidizer/fuel(O/F)ratio and Al content within a certain range can cause an increase in the energy characteristic parameters of ECSP.Increasing Al content and reducing O/F ratio can minimize combustion temperature and average relative molecular weight of gas under appropriate specific impulse conditions.

关 键 词：电控固体推进剂 聚乙烯醇 硝酸羟胺 配比设计 密度泛函理论 生成焓 能量特性 

分 类 号：V512.4[航空宇航科学与技术—航空宇航推进理论与工程]