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Open AccessArticle

Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity

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POLYMAT, University of the Basque Country UPV/EHU, Joxe Mari Korta Center. Avda. Tolosa 72, 20018 Donostia - San Sebastián, Spain
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Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Spain
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Authors to whom correspondence should be addressed.
Polymers 2019, 11(12), 1960; https://doi.org/10.3390/polym11121960
Received: 21 October 2019 / Revised: 22 November 2019 / Accepted: 26 November 2019 / Published: 29 November 2019
(This article belongs to the Special Issue Dynamic Chemistry in Polymer Science)
Recently, it has been shown that the reaction mechanism in self-healing diphenyl dichalcogenide-based polymers involves the formation of sulfenyl and selenyl radicals. These radicals are able to attack a neighbouring dichalcogenide bond via a three-membered transition state, leading to the interchange of chalcogen atoms. Hence, the chain mobility is crucial for the exchange reaction to take place. In this work, molecular dynamics simulations have been performed in a set of disulfide- and diselenide-based materials to analyze the effect of the molecular structure in the chain mobility. First of all, a validation of the computational protocol has been carried out, and different simulation parameters like initial guess, length of the molecular chains, size of the simulation box and simulation time, have been evaluated. This protocol has been used to study the chain mobility and also the self-healing capacity, which depends on the probability to generate radicals ( ρ ), the barrier of the exchange reaction ( Δ G ) and the mobility of the chains ( ω ). The first two parameters have been obtained in previous quantum chemical calculations on the systems under study in this work. After analyzing the self-healing capacity, it is concluded that aromatic diselenides (PD-SeSe) are the best candidates among those studied to show self-healing, due to lower reaction barriers and larger ω values. View Full-Text
Keywords: self-healing polymers; molecular dynamics; non-covalent interactions self-healing polymers; molecular dynamics; non-covalent interactions
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MDPI and ACS Style

Irigoyen, M.; Matxain, J.M.; Ruipérez, F. Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity. Polymers 2019, 11, 1960.

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