基于组合DFT方法的ECSP配比设计策略研究OA北大核心CSTPCD

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.