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Piston Compression of Semiflexible Ring Polymers in Channels
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-06-26 , DOI: 10.1002/mats.202100027 Peter Cifra 1 , Tomáš Bleha 1
Macromolecular Theory and Simulations ( IF 1.8 ) Pub Date : 2021-06-26 , DOI: 10.1002/mats.202100027 Peter Cifra 1 , Tomáš Bleha 1
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Molecular simulations in nanochannels are used to explore the compression elasticity of ring polymers of stiffness (persistence length) similar to DNA. By combination with the parallel data for linear polymers, the effect of chain topology on their compression behavior is assessed. The results show that the ring polymers are much less bendable at longitudinal compression than the linear analogs. The chain span of linear polymers is continuously reduced at compression, whereas in ring polymers, an abrupt decrease of the span is observed. The simulation data elucidate this phenomenon as the buckling of a ring polymer into the double-folded hairpin. The shrinking ratio of sizes of the ring and linear chains shows a complex behavior much differing from the existing reports. The force–displacement functions for chains of both topologies at moderate confinement are very well accounted for by the mean-field Flory scheme. The theory predicts the difference in the mechanical stiffness of the ring and linear polymers in qualitative agreement with the simulation data. These findings are relevant to the compression behavior of semiflexible ring polymers under spatial constraints such as in nanofluidic experiments, disordered media, or cellular environment.
中文翻译：
通道中半柔性环状聚合物的活塞压缩
纳米通道中的分子模拟用于探索刚度（持久长度）类似于 DNA 的环状聚合物的压缩弹性。通过结合线性聚合物的平行数据，评估链拓扑对其压缩行为的影响。结果表明，环状聚合物在纵向压缩时比线性类似物更不易弯曲。线性聚合物的链跨度在压缩时不断减小，而在环状聚合物中，观察到链跨度突然减小。模拟数据阐明了这种现象，即环状聚合物屈曲到双折叠发夹中。环和线性链尺寸的收缩率显示出与现有报告大不相同的复杂行为。平均场 Flory 方案很好地解释了中等限制下两种拓扑结构链的力-位移函数。该理论预测了环和线性聚合物的机械刚度的差异，与模拟数据定性一致。这些发现与半柔性环状聚合物在空间限制下的压缩行为有关，例如在纳米流体实验、无序介质或细胞环境中。
更新日期：2021-06-26
中文翻译：
通道中半柔性环状聚合物的活塞压缩
纳米通道中的分子模拟用于探索刚度（持久长度）类似于 DNA 的环状聚合物的压缩弹性。通过结合线性聚合物的平行数据，评估链拓扑对其压缩行为的影响。结果表明，环状聚合物在纵向压缩时比线性类似物更不易弯曲。线性聚合物的链跨度在压缩时不断减小，而在环状聚合物中，观察到链跨度突然减小。模拟数据阐明了这种现象，即环状聚合物屈曲到双折叠发夹中。环和线性链尺寸的收缩率显示出与现有报告大不相同的复杂行为。平均场 Flory 方案很好地解释了中等限制下两种拓扑结构链的力-位移函数。该理论预测了环和线性聚合物的机械刚度的差异，与模拟数据定性一致。这些发现与半柔性环状聚合物在空间限制下的压缩行为有关，例如在纳米流体实验、无序介质或细胞环境中。
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