Segmental Lennard-Jones interactions for semi-flexible polymer networks
Segmental Lennard-Jones interactions for semi-flexible polymer networks
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DOI：
10.1080/00268976.2021.1910358
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发表时间：
2021-04-09
影响因子：
1.7
通讯作者：
Papoian, Garegin A.
中科院分区：
文献类型：
--
作者：
Floyd, Carlos;Chandresekaran, Aravind;Papoian, Garegin A.
模拟软物质系统，如细胞骨架，可以深入理解实验观察到的现象。模拟这种系统的一个挑战是附近聚合物之间的空间排斥的现实描述。以前的聚合物排斥体积相互作用模型的缺陷是非分析，计算昂贵，或允许聚合物错误地相互交叉。这些问题的最近的解决方案，在MEDYAN仿真平台中实现，使用从整合相互作用核沿着两个聚合物链段的长度来描述它们的排斥获得的解析表达式。在这里，我们通过重新推导它的低维几何配置，推导出类似的表达式，使用更陡峭的相互作用内核，比较它与其他常用的潜力，并显示如何参数化这些模型，扩展了这个模型。我们还概括了这种新的综合风格的潜力，通过引入一个节段性的Lennard-Jones潜力，这使得半柔性聚合物网络中的吸引力和排斥力的相互作用建模。这些结果可以进一步推广，以促进其他有限元软件系统的模拟有效的相互作用潜力的发展。
Simulating soft matter systems such as the cytoskeleton can enable deep understanding of experimentally observed phenomena. One challenge of modelling such systems is realistic description of the steric repulsion between nearby polymers. Previous models of the polymeric excluded volume interaction have the deficit of being non-analytic, being computationally expensive, or allowing polymers to erroneously cross each other. A recent solution to these issues, implemented in the MEDYAN simulation platform, uses analytical expressions obtained from integrating an interaction kernel along the lengths of two polymer segments to describe their repulsion. Here, we extend this model by re-deriving it for lower-dimensional geometrical configurations, deriving similar expressions using a steeper interaction kernel, comparing it to other commonly used potentials, and showing how to parameterise these models. We also generalise this new integrated style of potential by introducing a segmental Lennard-Jones potential, which enables modelling both attractive and repulsive interactions in semi-flexible polymer networks. These results can be further generalised to facilitate the development of effective interaction potentials for other finite elements in simulations of softmatter systems.