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采用密度泛函理论的B3LYP方法,以硅橡胶泡沫材料单体二甲基硅氧烷和甲基乙烯基硅氧烷为基础,研究了这两种单体和由其构成的四种次级链结构的相关能量、前沿轨道、振动分析等相关信息。结果显示,前沿轨道显示链结构的敏感点应在含Si-Si键的链端和乙烯基部分,分子链结构中的原子排布更易形成共轭或等效于共轭的离域结构时,在遭受辐照等能量注入的情况下可以将能量及时转移而一定程度上避免了链结构的断裂;在遭受外界能量注入时,裂解的部位发生在共轭链段间隙处和前沿轨道所显示的敏感点的可能性比较大。此外,也可以看到甲基乙烯基硅氧烷的引入在一定程度上可以增加材料的化学稳定性却并非一定会对材料的耐辐照稳定性起到增强作用,这应与单体的比例以及乙烯基片段在齿形波动的长链结构中所处的位置有着密切关系。
Based on the B3LYP method of density functional theory, based on the silicone rubber foam monomer dimethylsiloxane and methyl vinyl siloxane, the two kinds of monomers and four kinds of secondary chains Related energy of structure, frontier orbit, vibration analysis and other related information. The results show that the frontier orbits show that the sensitive point of the chain structure should be at the chain end containing the Si-Si bond and the vinyl moiety. When the atomic arrangement in the molecular chain structure is more likely to form conjugated or equivalently delocalized structures, In the case of energy injection such as irradiation, energy can be transferred in time to some extent to avoid the fracture of the chain structure. At the time of external energy injection, the cracked site occurs at the conjugate segment gap and the frontier orbit More sensitive to the possibility of points. In addition, it can also be seen that the introduction of methyl vinyl siloxane to some extent can increase the chemical stability of the material, but not necessarily on the material to enhance the stability against radiation, which should be the ratio of monomer As well as the position of the vinyl segment in the long-chain structure of the tooth profile is closely related.