Failure of single phenolic chains and cross-links: Energetics, mechanisms, and alternative linker design
CW Bauschlicher and JD Monk and JW Lawson, POLYMER, 80, 265-274 (2015).
The stretching of a single chain of phenolic polymer is studied using density functional theory (DFT) and the reactive force field (ReaxFF) potential. The most detailed studies are performed at 0 K, which shows the breaking of the C(ring)-CH2 bridge bond can be delayed to longer polymer length by a ring opening mechanism that relieves the strain. Molecular dynamics (MD) simulations, using the DFT approach, show that C-CH2 bridge bond breaking occurs much more frequently than the ring opening. The stretching potentials determined using ReaxFF compare favorably with the DFT results. Using ReaxFF, stretching of cross-linked systems were considered and compared to single chains. The effect of changing the linking group on the bond stretching portion of the potential is found to be relatively small, but the effect on the bond energies can be significant. Published by Elsevier Ltd.
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