Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

Sebastian Franco-Ulloa, Giuseppina Tatulli, Sigbjørn Løland Bore, Mauro Moglianetti, Pier Paolo Pompa (), Michele Cascella () and Marco De Vivo ()
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Sebastian Franco-Ulloa: Istituto Italiano di Tecnologia
Giuseppina Tatulli: Istituto Italiano di Tecnologia
Sigbjørn Løland Bore: University of Oslo
Mauro Moglianetti: Istituto Italiano di Tecnologia
Pier Paolo Pompa: Istituto Italiano di Tecnologia
Michele Cascella: University of Oslo
Marco De Vivo: Istituto Italiano di Tecnologia

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: Abstract The fundamental interactions underlying citrate-mediated chemical stability of metal nanoparticles, and their surface characteristics dictating particle dispersion/aggregation in aqueous solutions, are largely unclear. Here, we developed a theoretical model to estimate the stoichiometry of small, charged ligands (like citrate) chemisorbed onto spherical metallic nanoparticles and coupled it with atomistic molecular dynamics simulations to define the uncovered solvent-accessible surface area of the nanoparticle. Then, we integrated coarse-grained molecular dynamics simulations and two-body free energy calculations to define dispersion state phase diagrams for charged metal nanoparticles in a range of medium’s ionic strength, a known trigger for aggregation. Ultraviolet-visible spectroscopy experiments of citrate-capped nanocolloids validated our predictions and extended our results to nanoparticles up to 35 nm. Altogether, our results disclose a complex interplay between the particle size, its surface charge density, and the ionic strength of the medium, which ultimately clarifies how these variables impact colloidal stability.

Date: 2020
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DOI: 10.1038/s41467-020-19164-3

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