Polymerization Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A Quantum Mechanical and Microkinetic Investigation

Published on 2017-08-11T18:04:25Z (GMT) by
The applications of norbornene or nadic end-capped high performance polymers (HPPs) are manifold and have been discussed in the literature for more than two decades. The cross-links formed from nadic end-cap determine the mechanical and thermal properties of these polymers. In spite of extensive studies, the cross-link structure and the cross-linking mechanism of nadic end-capped polymers remain elusive. Quantum chemical computations together with microkinetic modeling are used here to elucidate these aspects. Various possible polymerization pathways that contribute to the final cross-link structure of nadic end-capped polymers are proposed, and the distribution of cross-link structures is computed. The cross-linking mechanisms are modeled considering radical initialization, chain propagation, and termination, and our computations identify the most active cross-linking mechanism. The results of our study are then compared with the available experimental data.

Cite this collection

Kunnikuruvan, Sooraj; Parandekar, Priya V.; Prakash, Om; Tsotsis, Thomas K.; Nair, Nisanth N. (2017): Polymerization

Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A

Quantum Mechanical and Microkinetic Investigation. ACS Publications.

https://doi.org/10.1021/acs.macromol.7b01107

Retrieved: 08:50, Aug 24, 2017 (GMT)