CAJ | 학술논문

1，3-二叠氮乙酰氧基-2，2-二叠氮甲基丙烷（PEAA）是一种玻璃态转化温度低而含氮量高的叠氮化物，具有作为含能增塑剂的潜在应用价值。文中采用密度泛函理论研究了其分子结构和红外光谱，预测了热力学函数、生成焓、爆轰性能和比冲；采用分子力学方法预测了其晶体结构和晶体密度；计算了多种可能的热解引发键的键解离能。结果表明，PEAA的热分解始于乙酰氧基上叠氮基的N N键断裂，该过程经氢转移过渡态完成并放出氮气和热量，所需活化能约162 kJ/mol。与已有实际应用的叠氮增塑剂DATH（1，7-二叠氮基-2，4，6-三硝基-2，4，6-三氮杂庚烷）相比，PEAA的热稳定性更好。还考察了PEAA对硝胺改性双基推进剂能量性能的影响，发现无论用PEAA替代其中的NG还是RDX均使体系的能量输出和比冲增大，但体系的爆速和爆压略有降低。
1，3-이첩담을선양기-2，2-이첩담갑기병완（PEAA）시일충파리태전화온도저이함담량고적첩담화물，구유작위함능증소제적잠재응용개치。문중채용밀도범함이론연구료기분자결구화홍외광보，예측료열역학함수、생성함、폭굉성능화비충；채용분자역학방법예측료기정체결구화정체밀도；계산료다충가능적열해인발건적건해리능。결과표명，PEAA적열분해시우을선양기상첩담기적N N건단렬，해과정경경전이과도태완성병방출담기화열량，소수활화능약162 kJ/mol。여이유실제응용적첩담증소제DATH（1，7-이첩담기-2，4，6-삼초기-2，4，6-삼담잡경완）상비，PEAA적열은정성경호。환고찰료PEAA대초알개성쌍기추진제능량성능적영향，발현무론용PEAA체대기중적NG환시RDX균사체계적능량수출화비충증대，단체계적폭속화폭압략유강저。
1,3-di(azidoacetoxy)-2,2-di(azidomethyl)propane (PEAA) is an azido compound with a low glass tran-sition temperature and a high nitrogen content .It has a great potential as the candidate of energetic plasticizers .In this paper, the molecular structure, infrared spectrum, thermodynamic functions, enthalpy of formation, detonation perfor-mance, and specific impulse of PEAA were studied using the density functional theory .The crystal structure and crystal density were predicted using the molecular mechanics method .The bond dissociation energies of several possible thermal trigger bonds were calculated .Results show that the thermal decomposition of PEAA starts from the rupture of the NN bond in the azidoacetoxy group .The process is completed synergistically via the transfer of H to the -N3 group to eliminate N2 .The required activation energy is about 162 kJ/mol.PEAA has a better thermal stability than DATH (1,7-diazido-2, 4,6-trinitro-2,4,6-triazaheptane), an azido plasticizer with practical applications .The influence of PEAA on the perfor-mance of the nitramine modified double-base propellants has been studied .Results show that replacing NG or RDX with PEAA slightly decreases the detonation velocity and detonation pressure , while increases the output energy and specific impulse of the propellants .