分子动力学模拟烷烃链长对其在氧修饰的石墨烯纳米孔中迁移的影响

Molecular dynamics simulation study on the effect of alkane length on the translocation through oxygen modified graphene nanopore

采用分子动力学,我们模拟了一系列链长不同的烷烃分子在氧修饰的石墨烯纳米孔中的钻孔,研究了链长(N)对平均钻孔时间(t)的影响。研究表明,t随着N的增加而增加。此外给出了均方位移(MSD)和扩散系数(D)随N变化的规律。我们希望这些研究可以加深高分子在纳米孔中迁移的理解,从而更好地为纳米装置的设计提供路线。

Molecular dynamics simulations were performed to study a series of alkanes with different chain length translocation through O modified graphene nanopore. The effect of the chain length （N） on average translocation time （t） was discussed, t increases with increasing N. The mean square displacement （MSD） and diffusion constant （D） of the alkanes were also discussed. We hope this research can not only help us understand the translocation of molecules through nanopore, but also help us provide a route for designing nano-device.