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采用分子动力学和巨正则Monte Carlo(GCMC)法研究了小分子(H2,O2,CO2,N2,CH4)在聚叔丁基乙炔中的扩散和溶解行为,应用自由体积理论探讨了小分子在聚合物内的扩散机理.结果表明,分子越小,其在聚合物内运动范围越大,扩散系数越大.模拟所得的扩散和溶解系数与实验值吻合较好,同时验证了扩散系数与分子有效直径的关系.计算所得渗透系数,与文献报道的实验数据在同一数量级上,说明分子动力学和蒙特卡洛模拟是研究小分子在聚合物中扩散溶解行为的有效方法.
The diffusion and dissolution behaviors of small molecules (H2, O2, CO2, N2, CH4) in poly (tert-buthtylacetylene) were studied by molecular dynamics and the giant canonical Monte Carlo method. The results show that the smaller the molecule, the larger the range of motion in the polymer, and the larger the diffusion coefficient.The simulation results show that the diffusion coefficient and the dissolution coefficient are in good agreement with the experimental data, and the relationship between the diffusion coefficient and the molecular Effective diameter.The calculated permeability coefficient is on the same order of magnitude as the experimental data reported in the literature, indicating that molecular dynamics and Monte Carlo simulation are effective methods to study the diffusion and dissolution behavior of small molecules in polymers.