Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study

doi:10.1088/1674-1056/abff21

中国物理B ›› 2021, Vol. 30 ›› Issue (10): 108202-108202.doi: 10.1088/1674-1056/abff21

Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study

Chao Wang(王超)^1,†, Fan Wu(吴凡)¹, Xiao Yang(杨肖)¹, Ying-Cai Chen(陈英才)¹, and Meng-Bo Luo(罗孟波)²

1 Department of Physics, Taizhou University, Taizhou 318000, China;
2 Department of Physics, Zhejiang University, Hangzhou 310027, China

收稿日期:2021-01-06 修回日期:2021-04-27 接受日期:2021-05-08 发布日期:2021-09-30
通讯作者: Chao Wang E-mail:chaowang0606@126.com
基金资助:
Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant No. LY20A040004) and the National Natural Science Foundation of China (Grant Nos. 11604232 and 11974305).

Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study

Chao Wang(王超)^1,†, Fan Wu(吴凡)¹, Xiao Yang(杨肖)¹, Ying-Cai Chen(陈英才)¹, and Meng-Bo Luo(罗孟波)²

1 Department of Physics, Taizhou University, Taizhou 318000, China;
2 Department of Physics, Zhejiang University, Hangzhou 310027, China

Received:2021-01-06 Revised:2021-04-27 Accepted:2021-05-08 Published:2021-09-30
Contact: Chao Wang E-mail:chaowang0606@126.com
Supported by:
Project supported by the Natural Science Foundation of Zhejiang Province, China (Grant No. LY20A040004) and the National Natural Science Foundation of China (Grant Nos. 11604232 and 11974305).

摘要/Abstract

摘要： The injection of a self-avoiding flexible polymer into a spherical cavity under a driving force is studied by using Langevin dynamics simulation. For given polymer length (N) and driving force (f), the polymer can be completely injected into the cavity only when the radius of the cavity is larger than a transition radius (R_eC). The dependence of R_eC on N and f can be described by a scaling relation R_eC∝N^1/3f^-δ. The value of δ changes from 4/15 in the small f region to 1/6 in the moderate f region due to the screening of the excluded-volume interaction between monomers. We find the complete injection time (τ) decreases monotonously with increasing the cavity radius or decreasing the polymer length. The simulation results are in good agreement with the theoretical predictions from the free energy analysis and a simple kinetic model.

关键词: polymer, injection, simulation, free energy

Abstract: The injection of a self-avoiding flexible polymer into a spherical cavity under a driving force is studied by using Langevin dynamics simulation. For given polymer length (N) and driving force (f), the polymer can be completely injected into the cavity only when the radius of the cavity is larger than a transition radius (R_eC). The dependence of R_eC on N and f can be described by a scaling relation R_eC∝N^1/3f^-δ. The value of δ changes from 4/15 in the small f region to 1/6 in the moderate f region due to the screening of the excluded-volume interaction between monomers. We find the complete injection time (τ) decreases monotonously with increasing the cavity radius or decreasing the polymer length. The simulation results are in good agreement with the theoretical predictions from the free energy analysis and a simple kinetic model.

Key words: polymer, injection, simulation, free energy

中图分类号: (Physical properties of polymers)

82.35.Lr

82.20.Wt (Computational modeling; simulation) 82.37.-j (Single molecule kinetics)

Chao Wang(王超), Fan Wu(吴凡), Xiao Yang(杨肖), Ying-Cai Chen(陈英才), and Meng-Bo Luo(罗孟波). Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study[J]. 中国物理B, 2021, 30(10): 108202-108202.

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Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study

Driven injection of a polymer into a spherical cavity: A Langevin dynamics simulation study

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