The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations

Publikationstyp
Journal Article
Date Issued
2020-12-06
Sprache
English
Author(s)
Tischler, Ingo  
Schlaich, Alexander  
Holm, Christian  
TORE-URI
https://hdl.handle.net/11420/55132
Journal
Macromolecular theory and simulations  
Volume
30
Issue
2
Article Number
2000076
Citation
Macromolecular Theory and Simulations 30 (2): 2000076 (20021)
Publisher DOI
10.1002/mats.202000076
Scopus ID
2-s2.0-85097176176
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.
Subjects
confinement | Gaussian chain statistics | MD simulations | polymer theory | random walk | ring-closing metathesis
DDC Class
600: Technology