Abstract
Coordinated experimental and orthogonal space random walk (OSRW) molecular dynamics simulation studies were performed to understand the exceptionally low temperature required for thermal conversion of a poly(phenylenevinylene) (PPV) precursor containing the macromolecular counterion poly(ethylene glycol)-4-nonylphenyl-3-sulfopropyl ether (PEGNOPS). Simulations of this solvent-free system converged for starting points where the backbone was artificially expanded or compressed. In this example of a polymer organized by a polymer, the simulations revealed the ability of PEGNOPS to partially preorder the precursor chain in a conformation that favors the E2 elimination pathway.
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