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- W3041344017 endingPage "044904" @default.
- W3041344017 startingPage "044904" @default.
- W3041344017 abstract "When a highly charged globular macromolecule, such as a dendritic polyelectrolyte or charged nanogel, is immersed into a physiological electrolyte solution, monovalent and divalent counterions from the solution bind to the macromolecule in a certain ratio and thereby almost completely electroneutralize it. For charged macromolecules in biological media, the number ratio of bound monovalent vs divalent ions is decisive for the desired function. A theoretical prediction of such a sorption ratio is challenging because of the competition of electrostatic (valency), ion-specific, and binding saturation effects. Here, we devise and discuss a few approximate models to predict such an equilibrium sorption ratio by extending and combining established electrostatic binding theories such as Donnan, Langmuir, Manning, and Poisson–Boltzmann approaches, to systematically study the competitive uptake of monovalent and divalent counterions by the macromolecule. We compare and fit our models to coarse-grained (implicit-solvent) computer simulation data of the globular polyelectrolyte dendritic polyglycerol sulfate (dPGS) in salt solutions of mixed valencies. The dPGS molecule has high potential to serve in macromolecular carrier applications in biological systems and at the same time constitutes a good model system for a highly charged macromolecule. We finally use the simulation-informed models to extrapolate and predict electrostatic features such as the effective charge as a function of the divalent ion concentration for a wide range of dPGS generations (sizes)." @default.
- W3041344017 created "2020-07-16" @default.
- W3041344017 creator A5024849928 @default.
- W3041344017 creator A5066625729 @default.
- W3041344017 creator A5067231795 @default.
- W3041344017 creator A5070790975 @default.
- W3041344017 date "2020-07-28" @default.
- W3041344017 modified "2023-09-26" @default.
- W3041344017 title "Competitive sorption of monovalent and divalent ions by highly charged globular macromolecules" @default.
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