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Variations in molecular compactness and chain entanglement during the compression of grafted polymers

机译：接枝聚合物压缩过程中分子紧密度和链缠结的变化

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Characterizing the effect of geometrical confinement on mean polymer shape is an important step towards understanding and controlling molecular behaviour at interfaces. In this work, we study the configurational transitions and molecular shape changes that take place when a grafted polymer (or "mushroom") is compressed by a hard plane. The polymer is modelled as a single, permanently-grafted chain with a Lennard-Jones interaction between monomer beads. For this model, we have monitored molecular size, asphericity, and chain entanglements as a function of compression, from the regime of self-avoiding walks to the regime of collapsed polymers. With these tools, we show that strong confinement can produce chain compactization and disentanglement even in the presence of a mild attractive interaction. Our results provide limit values to the degree of compression and monomer attraction that is necessary to deform strongly collapsed polymer mushrooms. [References: 53]
机译：表征几何限制对平均聚合物形状的影响是迈向了解和控制界面分子行为的重要一步。在这项工作中，我们研究了当接枝聚合物（或“蘑菇”）被硬质平面压缩时发生的构型转变和分子形状变化。将该聚合物建模为单体珠粒之间具有Lennard-Jones相互作用的单个永久接枝链。对于此模型，我们已经监测了分子大小，非球面度和链缠结与压缩的关系，从自动回避的过程到塌陷的聚合物的过程。使用这些工具，我们证明了即使在轻微的有吸引力的相互作用下，强约束也可以产生链紧实和解缠结。我们的结果提供了压缩程度和单体吸引力的极限值，这些极限值是使强烈塌陷的聚合物蘑菇变形所需的。 [参考：53]

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