A comparative study of the target search of end monomers of real and Rouse chains under spherical confinement

Author:

Chen Ye12ORCID,Tian Xiaofei12ORCID,Xu Xiaolei1ORCID,Xu Wen-Sheng12ORCID,Chen Jizhong3ORCID

Affiliation:

1. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences 1 , Changchun 130022, People’s Republic of China

2. University of Science and Technology of China 2 , Hefei 230026, People’s Republic of China

3. School of Chemical Engineering and Light Industry, Guangdong University of Technology 3 , Guangzhou 510006, People’s Republic of China

Abstract

We study the dynamics of the end monomers of a real chain confined in a spherical cavity to search for a small target on the cavity surface using Langevin dynamics simulation. The results are compared and contrasted with those of a Rouse chain to understand the influence of excluded volume interactions on the search dynamics, as characterized by the first passage time (FPT). We analyze how the mean FPT depends on the cavity size Rb, the target size a, and the degree of confinement quantified by Rg/Rb, with Rg being the polymer radius of gyration in free space. As a basic finding, the equilibrium distribution of the end monomers of a real chain in a closed spherical cavity differs from that of a Rouse chain at a given Rg/Rb, which leads to the differences between the mean FPTs of real and Rouse chains. Fitting the survival probability S(t) by a multi-exponential form, we show that the S(t) of real chains exhibits multiple characteristic times at large Rg/Rb. Our simulation results indicate that the search dynamics of a real chain exhibit three characteristic regimes as a function of Rg/Rb, including the transition from the Markovian to non-Markovian process at Rg/Rb ≈ 0.39, along with two distinct regimes at 0.39 < Rg/Rb < 1.0 and Rg/Rb > 1.0, respectively, where S(t) exhibits a single characteristic time and multiple characteristic times.

Funder

National Natural Science Foundation of China

National Key Research and Development Program of China

Publisher

AIP Publishing

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