Duchstein P, Milek T, Zahn D (2015)
Publication Type: Journal article
Publication year: 2015
Book Volume: 10
Article Number: 0125872
Journal Issue: 5
DOI: 10.1371/journal.pone.0125872
Molecular models of 5 nm sized ZnO/Zn(OH)2 core-shell nanoparticles in ethanolic solution were derived as scale-up models (based on an earlier model created from ion-by-ion aggregation and self-organization) and subjected to mechanistic analyses of surface stabilization by block-copolymers. The latter comprise a poly-methacrylate chain accounting for strong surfactant association to the nanoparticle by hydrogen bonding and salt-bridges. While dangling poly-ethylene oxide chains provide only a limited degree of sterical hindering to nanoparticle agglomeration, the key mechanism of surface stabilization is electrostatic shielding arising from the acrylates and a halo of Na+ counter ions associated to the nanoparticle. Molecular dynamics simulations reveal different solvent shells and distance-dependent mobility of ions and solvent molecules. From this, we provide a molecular rationale of effective particle size, net charge and polarizability of the nanoparticles in solution.
APA:
Duchstein, P., Milek, T., & Zahn, D. (2015). Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics. PLoS ONE, 10(5). https://dx.doi.org/10.1371/journal.pone.0125872
MLA:
Duchstein, Patrick, Theodor Milek, and Dirk Zahn. "Molecular Mechanisms of ZnO Nanoparticle Dispersion in Solution: Modeling of Surfactant Association, Electrostatic Shielding and Counter Ion Dynamics." PLoS ONE 10.5 (2015).
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