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使用分子动力学模拟的方法研究了双酚F三种同分异构体对环氧树脂性能的影响。建立了2,2′-双酚F、2,4′-双酚F、4,4′-双酚F、混合双酚F及双酚A五种结构的环氧树脂元包,计算了密度、均方根位移、自扩散系数,并以4,4′-二氨基二苯甲烷固化环氧树脂,计算了玻璃化转变温度。结果表明:2,2′-和2,4′-双酚F环氧树脂的均方根位移和自扩散系数较高,具有更低的粘度。对位取代的4,4′-双酚F型环氧树脂固化物的玻璃化转变温度最高,为473.0 K,较2,4′-结构高56.9 K,较双酚A型环氧固化物高32.5 K,提高双酚F中4,4′-异构体的含量可制备耐热性较好的环氧树脂。
The influence of three isomers of bisphenol F on the properties of epoxy resin was studied by molecular dynamics simulation. Epoxy resin ternary pack with five structures of 2,2’-bisphenol F, 2,4’-bisphenol F, 4,4’-bisphenol F, mixed bisphenol F and bisphenol A was prepared. The density , Root mean square (RMS) displacement and self-diffusion coefficient, and the glass transition temperature was calculated using 4,4’-diaminodiphenylmethane epoxy resin. The results show that 2,2’-and 2,4’-bisphenol F epoxy resin has higher root mean square shift and self-diffusion coefficient and lower viscosity. The para-substituted 4,4’-bisphenol F type epoxy resin has the highest glass transition temperature of 473.0 K, which is 56.9 K higher than that of the 2,4’-structure and higher than that of the bisphenol A epoxy cured product 32.5 K, bisphenol F increased 4,4’-isomer content can be prepared better heat-resistant epoxy resin.