The probability distribution of chain ends meeting when one end of the polymer is fixed to a certain distance to a reflecting wall is investigated. For an ideal polymer chain the probability distribution can be evaluated analytically via classic polymer theory. These analytical predictions are compared to atomistic MD simulations of one tethered alkane chain close to the wall. The results demonstrate that a confining wall can lead to a significant increase in the return probability for the chain ends, and thus, can increase the occurrence of ring‐closing reactions. It is further demonstrated that the excess return probability shows a maximum at a certain distance, thereby yielding an optimal catalyst position in the ring‐closing reaction.

中文翻译：

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壁的存在增强了环闭合复分解的可能性：来自经典聚合物理论和原子模拟的见解

研究了当聚合物的一端固定到反射壁一定距离时满足链端的概率分布。对于理想的聚合物链，可以通过经典的聚合物理论分析评估概率分布。将这些分析预测结果与靠近壁的一条拴系烷烃链的原子MD模拟进行了比较。结果表明，封闭壁会导致链端返还几率显着增加，从而增加闭环反应的发生。进一步证明，过量的返回概率在一定距离处显示最大值，从而在闭环反应中产生最佳的催化剂位置。