PMMA与含能增塑剂A16相容性的模拟分析

Simulation Investigation on the Compatibility Between PMMA and Energetic Plasticizer A16

为新型含能增塑剂(2,2-二硝基丙基)-2-己基癸酸酯(A16)用于改性聚甲基丙烯酸甲酯(PMMA)提供参考,采用分子动力学(MD)的方法,建立了PMMA/A16混合物(A16含量为0、10%、30%、50%和100%)的无定型模型,进行了相容性模拟,研究了PMMA与A16的相互作用,计算分析了PMMA与A16的混溶性、不同温度下PMMA与A16相容性和PMMA/A16体系玻璃化转变温度(T_(g))。结果表明,PMMA与A16结合能分布相似,不同温度下PMMA与A16溶度参数差|Δδ|<1.3~2.1(J/cm^(3))^(1/2),二者相容。添加A16含量分别为10%、30%、50%时,通过对纯PMMA及PMMA/A16体系的密度-温度曲线进行线性拟合,计算得到PMMA的T_(g)(377.4 K)分别降低了24.8.68.4和107 K,A16可有效增塑PMMA。

To give guidance for the modification of energetic plasticizer(2,2-dinitropyl)-2-hexyl decanoate(A16)on polymethyl methacrylate(PMMA),PMMA/A16 models with different mass contents of the A16(0,10%,30%,50%and.100%)were constructed and simulated by means of molecular dynamics simulation(MD)method.The interaction between PMMA and A16 were investigated.The blending ability of PMMA and A16,and solubility parameter sunder various temperatures and glass transition temperaturesof PMMA/A16 systems were computed and analyzed.The binding energy distribution between PMMA and A16 was similar.The solubility parameter difference between PMMA and A16 under different temperatures were all less than 1.3~2.1(J/cm^(3))^(1/2),indicating that PMMA and A16 were compatible.When the content of A16 added into PMMA was 10%,30%and 50%,the calculated PMMA glass transition temperatures(373.7 K)through analyzing density-temperature curves of pure PMMA and PMMA/A16 systems were reduced by 24.8 K,68.4 K and 107 K,respectively.PMMA could be effectively plasticized by A16.