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The Presence of a Wall Enhances the Probability for Ring‐Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations
Author(s) -
Tischler Ingo,
Schlaich Alexander,
Holm Christian
Publication year - 2021
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202000076
Subject(s) - polymer , probability distribution , ring (chemistry) , chain (unit) , statistical physics , position (finance) , closing (real estate) , materials science , distribution (mathematics) , chemical physics , mathematics , physics , chemistry , composite material , mathematical analysis , quantum mechanics , statistics , organic chemistry , finance , political science , law , economics
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.