dc.date.accessioned | 2020-11-20T19:47:42Z | |
dc.date.available | 2020-11-20T19:47:42Z | |
dc.date.created | 2020-10-28T10:05:38Z | |
dc.date.issued | 2020 | |
dc.identifier.citation | Franco-Ulloa, Sebastian Tatulli, Giuseppina Bore, Sigbjørn Løland Moglianetti, Mauro Pompa, Pier Paolo Cascella, Michele De Vivo, Marco . Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions. Nature Communications. 2020, 11 | |
dc.identifier.uri | http://hdl.handle.net/10852/81125 | |
dc.description.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. | |
dc.description.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. | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions | |
dc.type | Journal article | |
dc.creator.author | Franco-Ulloa, Sebastian | |
dc.creator.author | Tatulli, Giuseppina | |
dc.creator.author | Bore, Sigbjørn Løland | |
dc.creator.author | Moglianetti, Mauro | |
dc.creator.author | Pompa, Pier Paolo | |
dc.creator.author | Cascella, Michele | |
dc.creator.author | De Vivo, Marco | |
cristin.unitcode | 185,15,12,59 | |
cristin.unitname | Teoretisk kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 1842821 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Nature Communications&rft.volume=11&rft.spage=&rft.date=2020 | |
dc.identifier.jtitle | Nature Communications | |
dc.identifier.volume | 11 | |
dc.identifier.issue | 1 | |
dc.identifier.doi | https://doi.org/10.1038/s41467-020-19164-3 | |
dc.identifier.urn | URN:NBN:no-84207 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 2041-1723 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/81125/5/s41467-020-19164-3.pdf | |
dc.type.version | PublishedVersion | |
cristin.articleid | 5422 | |
dc.relation.project | NOTUR/NORSTORE/NN4654K | |
dc.relation.project | NFR/262695 | |