Impact of crosslinker on stereochemistry of a dynamic covalent polymer network: A molecular dynamics simulation

YR Sliozberg and F Gardea and Q Zhou and SA Sukhishvili, CHEMICAL PHYSICS LETTERS, 804, 139858 (2022).

DOI: 10.1016/j.cplett.2022.139858

We studied the effect of crosslinking density, phi(c), crosslinker length, m, and crosslinker flexibility on endo to exo adduct ratio in Diels-Alder polymer networks. The fraction of endo attachments,psi(endo), increased with an increase of phi(c) due to suppression of exo adducts at the early time-limiting stage of the network formation, as also observed in our recently published experimental study 1. Polymer networks formed with flexible crosslinkers demonstrated a linear growth of psi(endo) with phi c for all values of m. psi(exo) of networks with stiff crosslinkers sharply grew in the range of lower phi(c) (phi(c) < 0.6) and plateaued at phi(c) > 0.6.

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