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).
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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