联环丁烷及其甲基衍生物的设计和性质模拟

Design and Property Simulation of Bicyclobutyl and its Methyl Derivatives

为获得高能量密度液体推进剂燃料,提升运载火箭的有效载荷,设计了20种不同甲基取代的联环丁烷衍生物,理论计算研究了联环丁烷及其甲基衍生物结构对性能的影响规律。研究结果表明:随甲基取代基数量的增多,联环丁烷衍生物的生成焓和比冲均呈现减小的趋势;当取代基为对位取代时其分子稳定性最好,生成焓和比冲值较大,而邻位状态取代时联环丁烷衍生物的生成焓和比冲值相对较低;在设计的化合物中,联环丁烷是比冲最高的物质,当联环丁烷与液氧的混合比为28.5∶71.5,0.1 MPa环境压力下,比冲可达304.52 s,燃烧产物主要组成为CO(34.64%)、CO_(2)(13.89%)、H_(2)O(29.54%)。联环丁烷衍生物的综合性能优于火箭煤油,具有作为高能推进剂的潜力,本研究为高能燃料的设计提供了理论支撑。

In order to obtain high energy density liquid propellant fuels and increase the payload of the launch vehicle,20 differ⁃ent methyl⁃substituted bicyclobutyl derivatives were designed,and the influence of the structure of bicyclobutyl derivatives on performance was studied through theoretical calculations.Results show that with the increasing number of methyl substituents,the heat of formation and specific impulse of bicyclobutyl derivatives show a decreasing trend.When the substituent is para⁃sub⁃stituted,its molecular stability is the best,and the heat of formation and specific impulse are larger,while the ortho⁃position substi⁃tution has a weakening effect on the heat of formation and specific impulse of bicyclobutyl derivatives.Among the designed com⁃pounds,the specific impulse of bicyclobutyl is the highest.When the mixing ratio of bicyclobutyl and liquid oxygen is 28.5∶71.5,the specific impulse can reach 304.52 s,and the main combustion products are CO(34.64%),CO_(2)(13.89%)and H_(2)O(29.54%).The comprehensive performance of all designed products is better than that of rocket kerosene.This study provides theoretical support for the design and synthesis of high⁃energy fuels.