Discretizing elastic chains for coarse-grained polymer models
Discretizing elastic chains for coarse-grained polymer models
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DOI：
10.1039/c3sm50311a
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发表时间：
2013-01-01
期刊：
影响因子：
3.4
通讯作者：
Spakowitz, Andrew J.
中科院分区：
文献类型：
--
作者：
Koslover, Elena F.;Spakowitz, Andrew J.
研究半柔性聚合物在复杂条件下的统计和动力学行为通常需要将聚合物离散成一系列珠子以进行模拟。我们提出了一种新的方法，用于生成粗粒度的，离散化的聚合物模型，旨在重现聚合物的统计在中间到长的长度。我们的通用模型允许任意的离散长度，是准确的，在更大的范围内的长度尺度比传统的珠杆和珠弹簧模型。在其一般性，离散的，可拉伸的，可剪切的蠕虫状链（dssWLC）模型采用了固有的各向异性弹性在中间长度尺度上的半弹性链。我们定量地证明了该模型在不同离散化的统计精度，从而允许有效地选择要模拟的段数。在这项工作中提出的方法提供了一个系统的程序，用于生成粗粒度的离散模型，以探测在任意长度尺度的半弹性聚合物的物理性质。
Studying the statistical and dynamic behavior of semiflexible polymers under complex conditions generally requires discretizing the polymer into a sequence of beads for purposes of simulation. We present a novel approach for generating coarse-grained, discretized polymer models designed to reproduce the polymer statistics at intermediate to long lengths. Our versatile model allows for an arbitrary discretization length and is accurate over a larger range of length scales than the traditional bead-rod and bead-spring models. In its generality, the discrete, stretchable, shearable wormlike chain (dssWLC) model incorporates the anisotropic elasticity inherent in a semielastic chain on intermediate length scales. We demonstrate quantitatively the statistical accuracy of this model at different discretizations, thereby allowing for efficient selection of the number of segments to be simulated. The approach presented in this work provides a systematic procedure for generating coarse-grained discrete models to probe physical properties of a semielastic polymer at arbitrary length scales.