受限聚合物中单个单体定域化的自由能代价
Free-energy cost of localizing a single monomer of a confined polymer
摘要：
我们描述了一个简单的蒙特卡罗模拟方法来计算的自由能成本的本地化一个单一的聚合物单体局限于一个空腔。定位位置被选择为在约束腔的内表面上。该方法适用于一个自由连接的硬球聚合物链局限于空腔的球形和立方几何形状。在后一种情况下，我们考虑本地化在一个角落和中心的一个面的限制立方体。我们考虑的情况下，终端单体本地化的其他终端单体的表面上的一个点，有和没有拴系。我们还检查本地化的单体在任意位置沿轮廓的聚合物。我们表征的自由能的依赖性上的腔的大小和形状，本地化的位置，和聚合物的长度。定量趋势可以理解使用标准的缩放参数和使用一个简单的理论模型。这些结果是相关的聚合物易位的理论，专注于自由能垒的重要性，易位过程需要一个初始本地化的单体的纳米孔的位置。
英文摘要：
We describe a simple Monte Carlo simulation method to calculate the free-energy cost of localizing a single monomer of a polymer confined to a cavity. The localization position is chosen to be on the inside surface of the confining cavity. The method is applied to a freely-jointed hard-sphere polymer chain confined to cavities of spherical and cubic geometries. In the latter case we consider localization at a corner and at the center of a face of the confining cube. We consider cases of end-monomer localization both with and without tethering of the other end monomer to a point on the surface. We also examine localization of monomers at arbitrary position along the contour of the polymer. We characterize the dependence of the free energy on the cavity size and shape, the localization position, and the polymer length. The quantitative trends can be understood using standard scaling arguments and use of a simple theoretical model. The results are relevant to those theories of polymer translocation that focus on the importance of the free-energy barrier as the translocation process requires an initial localization of a monomer to the position of a nanopore.
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