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Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulfate

Abstract

Macromolecules based on dendritic or hyperbranched polyelectrolytes have been emerging as high potential candidates for biomedical applications. Here we study the charge and solvation structure of dendritic polyglycerol sulphate (dPGS) of generations 0 to 3 in aqueous sodium chloride solution by explicit-solvent molecular dynamics computer simulations. We characterize dPGS by calculating several important properties such as relevant dPGS radii, molecular distributions, the solvent accessible surface area, and the partial molecular volume. In particular, as the dPGS exhibits high charge renormalization effects, we address the challenges of how to obtain a well-defined effective charge and surface potential of dPGS for practical applications. We compare implicit- and explicit-solvent approaches in our all-atom simulations with the coarse-grained simulations from our previous work. We find consistent values for the effective electrostatic size (i.e., location of the effective charge of a Debye–Hückel sphere) within all the approaches, deviating by mostly the size of a water molecule. Finally, the excess chemical potential of water insertion into dPGS and its thermodynamic signature are presented and rationalized.

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Publication details

The article was received on 09 Apr 2018, accepted on 09 May 2018 and first published on 09 May 2018


Article type: Paper
DOI: 10.1039/C8SM00714D
Citation: Soft Matter, 2018, Accepted Manuscript
  • Open access: Creative Commons BY-NC license
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    Charge and hydration structure of dendritic polyelectrolytes: molecular simulations of polyglycerol sulfate

    R. Nikam, X. Xu, M. Ballauff, M. Kanduc and J. Dzubiella, Soft Matter, 2018, Accepted Manuscript , DOI: 10.1039/C8SM00714D

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