How important are fluctuations in the treatment of internal friction in polymers?,Soft Matter

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How important are fluctuations in the treatment of internal friction in polymers?
Soft Matter ( IF 2.9 ) Pub Date : 2021-06-28 , DOI: 10.1039/d1sm00613d
R Kailasham ₁ , Rajarshi Chakrabarti ₂ , J Ravi Prakash ₃

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The Rouse model with internal friction (RIF), a widely used theoretical framework to interpret the effects of internal friction on conformational transitions in biomolecules, is shown to be an approximate treatment that is based on preaveraging internal friction. By comparison with Brownian dynamics simulations of an exact coarse-grained model that incorporates fluctuations in internal friction, the accuracy of the preaveraged model predictions is examined both at and away from equilibrium. While the two models predict intrachain autocorrelations that approach each other for long enough chain segments, they differ in their predictions for shorter segments. Furthermore, the two models differ qualitatively in their predictions for the chain extension and viscosity in shear flow, which is taken to represent a prototypical out-of-equilibrium condition.

中文翻译：

聚合物内摩擦处理的波动有多重要？

内摩擦劳斯模型 (RIF) 是一种广泛使用的理论框架，用于解释内摩擦对生物分子构象转变的影响，被证明是一种基于预平均内摩擦的近似处理。通过与包含内摩擦波动的精确粗粒度模型的布朗动力学模拟进行比较，在平衡和远离平衡时检查了预平均模型预测的准确性。虽然这两个模型预测链内自相关在足够长的链段上相互接近，但它们对较短链段的预测不同。此外，这两个模型在对剪切流中的链扩展和粘度的预测方面存在定性差异，这被视为典型的不平衡条件。

更新日期：2021-07-14

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