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Rouse modes of self-avoiding flexible polymers

机译:自回避柔性聚合物的激发模式

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Using a lattice-based Monte Carlo code for simulating self-avoiding flexible polymers in three dimensions in the absence of explicit hydrodynamics, we study their Rouse modes. For self-avoiding polymers, the Rouse modes are not expected to be statistically independent; nevertheless, we demonstrate that numerically these modes maintain a high degree of statistical independence. Based on high-precision simulation data we put forward an approximate analytical expression for the mode amplitude correlation functions for long polymers. From this, we derive analytically and confirm numerically several scaling properties for self-avoiding flexible polymers, such as (i) the real-space end-to-end distance, (ii) the end-to-end vector correlation function, (iii) the correlation function of the small spatial vector connecting two nearby monomers at the middle of a polymer, and (iv) the anomalous dynamics of the middle monomer. Importantly, expanding on our recent work on the theory of polymer translocation, we also demonstrate that the anomalous dynamics of the middle monomer can be obtained from the forces it experiences, by the use of the fluctuation-dissipation theorem.
机译:在没有显式流体动力学的情况下,使用基于晶格的蒙特卡罗代码在三个维度上模拟自回避性柔性聚合物,我们研究了其Rouse模式。对于自规避聚合物,预计Rouse模式在统计上是独立的。但是,我们证明了在数值上这些模式保持了高度的统计独立性。基于高精度的模拟数据,我们为长聚合物的模态振幅相关函数提出了一个近似解析表达式。据此,我们通过分析得出并通过数值确定了自回避型柔性聚合物的几种缩放特性,例如(i)实际空间的端到端距离,(ii)端到端矢量相关函数,(iii )连接聚合物附近两个相邻单体的小空间矢量的相关函数,以及(iv)中间单体的异常动力学。重要的是,在我们关于聚合物易位理论的最新工作的基础上,我们还证明了中间单体的异常动力学可以通过使用波动耗散定理从其所受的力中获得。

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