聚合物链通过纳米孔转位的模拟研究。

Simulation study on the translocation of polymer chains through nanopores.

作者信息

Chen Ying-Cai, Wang Chao, Luo Meng-Bo

机构信息

Department of Physics, Taizhou University, Taizhou 317000, China.

出版信息

J Chem Phys. 2007 Jul 28;127(4):044904. doi: 10.1063/1.2757174.

DOI:10.1063/1.2757174

PMID:17672722

Abstract

The translocation of polymer chains through nanopores is simulated by dynamical Monte Carlo method. The free energy landscape for the translocation of polymer is calculated by scanning method. The dependence of the free energy barrier Fb and the chemical difference Deltamu on the concentration of chains can explain the behavior of polymer translocation at low and high concentration limits. The relationship between Deltamu and the escaping time tau(2) is in good agreement with the theoretical conclusions obtained by Muthukumar [J. Chem. Phys. 111, 10371 (1999)]. Our simulation results show that the relaxation time is mainly dominated by Fb, while the escaping time is mainly dominated by Deltamu.

摘要

采用动态蒙特卡罗方法模拟了聚合物链通过纳米孔的转位过程。通过扫描方法计算了聚合物转位的自由能景观。自由能垒Fb和化学势差Deltamu对链浓度的依赖性可以解释聚合物在低浓度和高浓度极限下的转位行为。Deltamu与逃逸时间tau(2)之间的关系与Muthukumar [J. Chem. Phys. 111, 10371 (1999)]得到的理论结论吻合良好。我们的模拟结果表明，弛豫时间主要由Fb主导，而逃逸时间主要由Deltamu主导。