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Polymers as compressible soft spheres

机译:聚合物作为可压缩的软球

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We consider a coarse-grained model in which polymers under good-solvent conditions are represented by soft spheres whose radii, which should be identified with the polymer radii of gyrations, are allowed to fluctuate. The corresponding pair potential depends on the sphere radii. This model is a single-sphere version of the one proposed in Vettorel et al. [Soft Matter 6, 2282 (2010)], and it is sufficiently simple to allow us to determine all potentials accurately from full-monomer simulations of two isolated polymers (zero-density potentials). We find that in the dilute regime (which is the expected validity range of single-sphere coarse-grained models based on zero-density potentials) this model correctly reproduces the density dependence of the radius of gyration. However, for the thermodynamics and the intermolecular structure, the model is largely equivalent to the simpler one in which the sphere radii are fixed to the average value of the radius of gyration and radii-independent potentials are used: for the thermodynamics there is no advantage in considering a fluctuating sphere size. ? 2012 American Institute of Physics.
机译:我们考虑一个粗粒度模型,在该模型中,在良好溶剂条件下的聚合物由软球体表示,该软球体的半径(应与回转的聚合物半径确定)可以波动。相应的线对电位取决于球半径。该模型是Vettorel等人提出的模型的单球版本。 [Soft Matter 6,2282(2010)],它足够简单,可以让我们从两个孤立的聚合物的全单体模拟中准确地确定所有电势(零密度电势)。我们发现,在稀薄状态(这是基于零密度电势的单球粗粒模型的预期有效范围)中,该模型正确地再现了回转半径的密度依赖性。但是,对于热力学和分子间结构,该模型在很大程度上与更简单的模型等效,在该模型中,球体半径固定为回转半径的平均值,并且使用与半径无关的电势:对于热力学而言,没有优势考虑球体尺寸的波动。 ? 2012美国物理研究所。

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