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采用分子动力学方法研究了直链烷烃C1—C4在二聚铜-苯-1,3,5-三羧酸酯(Cu-BTC)中的扩散机理.首先计算了4种烷烃的自扩散系数,并进一步通过质心分布图与分子轨迹图详细讨论了主、次孔道中各种类型的扩散路径.研究结果表明,不同烷烃在Cu-BTC中表现出的不同或近似的宏观扩散速率,是由微观上受到不同的扩散路径阻力并偏好不同的扩散路径所造成的.这些信息可提高人们对该类材料的认识,并为材料的实际应用以及新材料设计提供理论指导.
The molecular dynamics method was used to study the diffusion mechanism of linear alkane C1-C4 in copper-benzene-1,3,5-tricarboxylate (Cu-BTC) .At first, the self-diffusion coefficients , And further discussed various types of diffusion paths in the primary and secondary channels through the center of mass distribution and the molecular orbit diagram.The results show that the different or approximate macroscopic diffusion rates of different alkanes in Cu-BTC are determined by Which is caused by the different resistance of diffusion path and the preference of different diffusion paths.This information can raise people’s understanding of this kind of material and provide theoretical guidance for the practical application of material and new material design.