2012
DOI: 10.1021/la2050306
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Computer Simulations of Nucleation of Nanoparticle Superclusters from Solution

Abstract: This paper presents simulation studies of nanoparticle supercluster (NPSC) nucleation from a temperature quenched system. The nanoparticles are represented as 5 nm, spherical gold nanoparticles ligated with alkane thiols. The pair potential accounts for the van der Waals interaction between the metallic cores and ligand-ligand and ligand-solvent interactions. Phenomena well-known for molecular systems are observed including a prenucleation induction period, fluctuating prenucleation clusters that predominately… Show more

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Cited by 15 publications
(22 citation statements)
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“…[70] That expectation was confirmed experimentally by the recent results of Zambó et al, [63] where a soft-sphere type of interaction is achieved by in situ modulation of the steric repulsion between PEG-grafted Au NPs (PEG: 750-2000 Da), triggering NPC formation. In this case assembly arose due to chain collapse of the PEG molecules at elevated temperature.…”
Section: Progress Reportmentioning
confidence: 71%
“…[70] That expectation was confirmed experimentally by the recent results of Zambó et al, [63] where a soft-sphere type of interaction is achieved by in situ modulation of the steric repulsion between PEG-grafted Au NPs (PEG: 750-2000 Da), triggering NPC formation. In this case assembly arose due to chain collapse of the PEG molecules at elevated temperature.…”
Section: Progress Reportmentioning
confidence: 71%
“…Microscopic approach in the theory of nanosystems is mainly based on quantum mechanics methods [10,21] and numerical simulations [22][23][24]. Statistical theory of nanosystems is now at its initial stage of development in view of the principal problem connected with the limited number of particles considered in such systems.…”
Section: Introductionmentioning
confidence: 99%
“…Later, the physical properties, e.g., fractal dimension ( D f ) and radius of gyration ( R g ) of colloidal aggregates in the sol were probed by static and dynamic light scattering, small angle x-ray scattering, and neutron scattering techniques2345. Various models have been developed to explain the observed short-range and long range structures of the particle aggregates in a stable colloidal dispersion6789101112. It is well-established that the effective forces acting between the particles at the microscopic scale determine the morphology of aggregates during pre-nucleation, nucleation and super-cluster formation in the solvent.…”
mentioning
confidence: 99%
“…In early reports, the short range structure of particle aggregation was assumed to be defined by the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential between the particles61314. For nanoparticles stabilized by long-chain ligand molecules, instead of the electrostatic repulsion term in DLVO potential, the free energy of mixing of ligand molecules was considered89. Detailed phenomenological models and computer simulation studies on the interaction potential between ligated gold particles in 3D was reported by Khan et al8910.…”
mentioning
confidence: 99%
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