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理论与外部场下柔性和半柔性单链聚合物拉伸的蒙特卡罗模拟。

Theory and Monte Carlo simulations for the stretching of flexible and semiflexible single polymer chains under external fields.

机构信息

Department of Physics, University of Cagliari, 09042 Monserrato, Italy.

出版信息

J Chem Phys. 2012 Dec 28;137(24):244907. doi: 10.1063/1.4772656.


DOI:10.1063/1.4772656
PMID:23277956
Abstract

Recent developments of microscopic mechanical experiments allow the manipulation of individual polymer molecules in two main ways: uniform stretching by external forces and non-uniform stretching by external fields. Many results can be thereby obtained for specific kinds of polymers and specific geometries. In this work, we describe the non-uniform stretching of a single, non-branched polymer molecule by an external field (e.g., fluid in uniform motion, or uniform electric field) by a universal physical framework, which leads to general conclusions on different types of polymers. We derive analytical results both for the freely-jointed chain and the worm-like chain models based on classical statistical mechanics. Moreover, we provide a Monte Carlo numerical analysis of the mechanical properties of flexible and semiflexible polymers anchored at one end. The simulations confirm the analytical achievements, and moreover allow to study the situations where the theory cannot provide explicit and useful results. In all cases, we evaluate the average conformation of the polymer and its fluctuation statistics as a function of the chain length, bending rigidity, and field strength.

摘要

最近的微观力学实验进展允许以两种主要方式操纵单个聚合物分子:通过外力进行均匀拉伸和通过外部场进行非均匀拉伸。通过这种方式,可以获得针对特定类型的聚合物和特定几何形状的许多结果。在这项工作中,我们通过通用物理框架描述了外部场(例如,均匀运动的流体或均匀电场)对单个非分支聚合物分子的非均匀拉伸,从而得出了关于不同类型聚合物的一般结论。我们基于经典统计力学为自由连接链和蠕虫链模型推导出了分析结果。此外,我们还对一端固定的柔性和半柔性聚合物的力学性能进行了蒙特卡罗数值分析。模拟结果证实了分析结果,并且还可以研究理论无法提供明确有用结果的情况。在所有情况下,我们都评估了聚合物的平均构象及其波动统计作为链长、弯曲刚度和场强的函数。

相似文献

[1]
Theory and Monte Carlo simulations for the stretching of flexible and semiflexible single polymer chains under external fields.

J Chem Phys. 2012-12-28

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引用本文的文献

[1]
Conformational Properties of Active Semiflexible Polymers.

Polymers (Basel). 2016-8-12

[2]
Mean-Square Radius of Gyration and Scattering Function of Semiflexible Ring Polymers of the Trefoil Knot.

Polymers (Basel). 2016-7-27

[3]
Stochastic mechanical degradation of multi-cracked fiber bundles with elastic and viscous interactions.

Eur Phys J E Soft Matter. 2015-5

[4]
Structure and mechanical characterization of DNA i-motif nanowires by molecular dynamics simulation.

Biophys J. 2013-12-17

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