Luminescent tunable polydots: Charge effects in confined geometry

S Wijesinghe and S Maskey and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 146, 244907 (2017).

DOI: 10.1063/1.4990506

Long-lived soft nanoparticles, formed by conjugated polymers, constitute a new class of far-from-equilibrium responsive structures for nano- medicine. Tethering ionizable groups to the polymers enables functionality. However concurrently, the ionic groups perturb the delicate balance of interactions that governs these particles. Using fully atomistic molecular dynamics simulations, this study probed the effects of charged groups tethered to poly para phenylene ethynylene substituted by alkyl groups on the polymer conformation and dynamics in confined geometry. We find that the ionizable groups affect the entire shape of the polydots and impact the conformation and dynamics of the polymer. Published by AIP Publishing.

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