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A structure-based coarse-grained model for polymer melts

机译:基于结构的聚合物熔体的粗粒度模型

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In this study we explore a systematic procedure to coarsen a microscopic model towards a mesoscopic model. The procedure is applied to a system of chains of ten beads, representing a low molecular weight polymer melt. Our method consists of defining coarse-grained sites in the microscopic system, and calculating their spatial distribution on the pair level.The effective interaction betweent he coarse-grained sites is then obtianed by bringing the pair interactionin consistence with the pair density. We investigate both a dynamic and a stochastic method for this step. The so obtianed mesoscopic interactionis used in a molecular dynamics simulation to investigate the pressure of the coarse-grained system. We found that the pair interaction that reproduces the pair dnesity predicts pressure that is significantly lower than the microscopic value, even if we take the state-dependency of the coarse-grained interactions into account. We therefore conclude that coarse-grained models lack thermodynamic consistency.
机译:在这项研究中,我们探索了将微观模型粗化为介观模型的系统程序。该程序应用于十个珠子的链状系统,代表了低分子量的聚合物熔体。我们的方法包括在微观系统中定义粗粒度位点,并在成对水平上计算它们的空间分布,然后通过使成对相互作用与成对密度一致来确定粗粒度位点之间的有效相互作用。我们研究此步骤的动态方法和随机方法。在分子动力学模拟中使用了如此固定的介观相互作用来研究粗粒系统的压力。我们发现,即使我们考虑了粗粒度相互作用的状态相关性,重现偶数密度的偶对相互作用预测的压力也显着低于微观值。因此,我们得出的结论是,粗粒度模型缺乏热力学一致性。

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