寡聚物在高分子母体中的扩散──分子动力学模拟研究

Diffusion of Oligomeric Penetrants in Rubbery Polymer Matrixes A Study of Simulation of Molecular Dynamics

应用分子动力学模拟研究甲基丙烯酸甲酯寡聚物 (从单聚体到十聚体 )在高分子量的聚甲基丙烯酸甲酯母体中的扩散 .随着寡聚物的聚合度的增加 ,发现其扩散系数从单聚体到三聚体迅速减小 ,而从四聚体到十聚体其扩散系数几乎保持不变 ,与实验得到的数值在趋势上符合得很好 .

Molecular dynamics(MD) calculations are performed to simulate the diffusion of oligomers(from monomer to decamer) of methyl methacrylate(MMA) in polyMMA matrix with a high molecular weight. The calculated diffusion coefficient constants are in the same trend as the experimental data with the degree of polymerization increasing. It is found that the diffusion coefficients of oligomers decrease rapidly from monomer to trimer and then keep nearly to be constant from tetramer to decamer as the degree of polymerization increases.