Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

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dc.authoridCapar, Mine/0000-0001-6184-3026
dc.authorscopusid57829842400
dc.authorscopusid14027795700
dc.contributor.authorCetin, Ayse
dc.contributor.authorCapar, Mine Ilk
dc.date.accessioned2023-01-12T19:58:33Z
dc.date.available2023-01-12T19:58:33Z
dc.date.issued2022
dc.departmentN/A/Departmenten_US
dc.description.abstractIn this paper, atomistic molecular dynamics simulations are performed for the systems consisting of functionalized gold nanoparticles (NPs) in a toluene medium. Gold NPs are coated with ligand molecules that have different terminal groups, that is, polar carboxyl (COOH), hydroxyl (OH), amine (NH2), and nonpolar methyl (CH3). These functional groups are selected to understand the relation between the aggregation behavior of functionalized gold NPs in toluene and the polarity of terminal groups of ligand molecules. The center-of-mass distances between NP pairs, the radial distribution functions, the mean square displacements, the radius of gyration, and the number of hydrogen bonds (H-bond) between ligand molecules are computed. Our simulation results indicate that functionalized gold NPs exhibit different aggregation/dispersion behaviors depending upon the terminal group of ligands.en_US
dc.description.sponsorshipTUBITAK (Turkish Agency) [117F246]en_US
dc.description.sponsorshipThis work has been supported by TUBITAK (Turkish Agency) under Research Project number 117F246. The numerical calculations reported in this paper were fully performed at the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1021/acs.jpcb.2c01132
dc.identifier.endpage5543en_US
dc.identifier.issn1520-6106
dc.identifier.issn1520-5207
dc.identifier.issue29en_US
dc.identifier.pmid35838544en_US
dc.identifier.scopus2-s2.0-85135373863en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage5534en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpcb.2c01132
dc.identifier.urihttps://hdl.handle.net/11454/76949
dc.identifier.volume126en_US
dc.identifier.wosWOS:000830810900001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal of Physical Chemistry Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectKineticsen_US
dc.subjectDispersionen_US
dc.subjectSolvationen_US
dc.subjectDeliveryen_US
dc.subjectBiologyen_US
dc.subjectLiquiden_US
dc.subjectShapeen_US
dc.subjectMonoen_US
dc.titleFunctional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Studyen_US
dc.typeArticleen_US

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