Abstract.

We translocated polymers through pores of different shapes and interaction patterns in three dimensions by Langevin molecular dynamics. There were four simple cylindrical pores of the same length but with different diameters. The results showed that even though decreasing the pore diameter would always decrease the translocation velocity, it was strongly dependent on the shape of the increased pore diameter. Although increasing the pore diameter made the translocation faster in simple cylindrical pores, it was complicated in different pore shapes, e.g. increasing the diameter in the middle decreased the translocation velocity. Investigating polymer shapes through the translocation process and comparing the shapes by the cumulative waiting time for different pore structures reveals the non-equilibrium properties of translocation. Moreover, polymer shape parameters such as gyration radius, polymer center of mass, and average aspect ratio help us to distinguish different pore shapes and/or different polymers.

Graphical abstract

中文翻译：

---

孔的形状对聚合物移位的影响

摘要。

我们通过Langevin分子动力学在三个维度上通过不同形状和相互作用模式的孔迁移聚合物。有四个相同长度但直径不同的简单圆柱孔。结果表明，即使减小孔径总是会降低位错速度，但这在很大程度上取决于增大孔径的形状。尽管增加孔径使简单的圆柱孔易位，但在不同的孔形中却很复杂，例如增加中间的直径会降低转运速度。通过易位过程研究聚合物形状，并通过不同孔结构的累积等待时间比较形状，揭示了易位的非平衡特性。此外，聚合物形状参数（例如回转半径，聚合物质心和平均纵横比）有助于我们区分不同的孔形状和/或不同的聚合物。

图形概要