Polymerization
Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A
Quantum Mechanical and Microkinetic Investigation
Posted on 2017-08-11 - 18:04
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.
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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. Collection. https://doi.org/10.1021/acs.macromol.7b01107
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AUTHORS (5)
SK
Sooraj Kunnikuruvan
PP
Priya V. Parandekar
OP
Om Prakash
TT
Thomas K. Tsotsis
NN
Nisanth N. Nair