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甲基丙烯酸甲酯-丙烯酸丁酯共聚物的分子动力学模拟

Molecular Dynamics Simulation of Methyl Methacrylate - Butyl Acrylate Copolymer

  • 摘要: 采用分子动力学模拟方法,建立了甲基丙烯酸甲酯(MMA)-丙烯酸丁酯(BA)共聚物体系模型,预测了单体配比对MMA-BA共聚物的玻璃化转变温度(Tg)和力学性能的影响。结果表明,随着MMA和BA物质的量比增大,MMA-BA共聚物的Tg升高,与Fox方程计算的Tg变化趋势一致;MMA-BA共聚物的杨氏模量、剪切模量和体积模量随着MMA和BA物质的量比的增大而增加,且与实验测试的MMA-BA共聚物膜的杨氏模量、剪切模量和体积模量的变化趋势一致。

     

    Abstract: Using the molecular dynamics simulation, this paper established the model of methyl methacrylate (MMA)-butyl acrylate (BA) copolymer system, and predicted the effect of monomer ratio on the glass transition temperature (Tg) and mechanical properties of the MMA-BA copolymer. The results showed that the Tg of MMA-BA copolymer increased with the increasing molar ratio of MMA to BA, which is consistent with the variation trend of Tg calculated by the Fox equation. The Young's modulus, shear modulus and bulk modulus of the MMA-BA copolymer increased with the increasing molar ratio of MMA to BA, which is consistent with the variation trend of Young’s modulus, shear modulus and bulk modulus of the MMA-BA copolymer films tested experimentally.

     

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