Electrostatic complexation of linear polyelectrolytes with soft spherical nanoparticles

QQ Cao and M Bachmann, CHEMICAL PHYSICS LETTERS, 586, 51-55 (2013).

DOI: 10.1016/j.cplett.2013.09.014

We use Langevin molecular dynamics simulations to study the complexation of a linear polyelectrolyte (LPE) chain with an oppositely charged soft nanoparticle, modeled by a spherical polyelectrolyte brush (SPB). By changing core radius of the SPB and length of polyelectrolyte (GPE) chains grafted at it, a structural transition from a charged, LPE- covered sphere via a softer nanobrush toward a star-like polyelectrolyte is identified. As a result, the LPE chain develops various wrapping conformations around the SPB. Our systematic analysis reveals all relevant conformational binding modes for the polyelectrolyte- nanoparticle complex. (C) 2013 Elsevier B.V. All rights reserved.

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