Molecular dynamics simulation of the size-dependent morphological stability of cubic shape silver nanoparticles

Blazhynska, Margaret M.; Kyrychenko, Alexander; Kalugin, Oleg N.

doi:10.1080/08927022.2018.1469751

Cited by 31 publications

(18 citation statements)

References 85 publications

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“…Passivation of metal and metal oxide nanoparticles by polymer coating is the conventional approach to improve their colloidal stability and biocompatibility [118][119][120][121][122].…”

Section: Interaction Of Polymers With Tio 2 Surfacesmentioning

confidence: 99%

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

et al. 2020

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Titanium dioxide (TiO2) is one of the most widely used nanomaterials in many emerging areas of material science, including solar energy harvesting and biomedical implanting. In this review, we present progress and recent achievements in the theory and computer simulations of the physicochemical properties of small TiO2 clusters, middle-size nanoparticles, as well as the liquid-solid interface. The historical overview and the development of empirical force fields for classical molecular dynamics (MD) of various TiO2 polymorphs, such as rutile, anatase, and brookite, are given. The adsorption behavior of solvent molecules, ions, small organic ligands, and biomacromolecules on TiO2 interfaces are examined with the aim of the understanding of driving forces and mechanisms, which govern binding and recognition between adsorbate and surfaces. The effects of crystal forms, crystallographic planes, surface defects, and solvent environments on the adsorption process are discussed. Structural details and dynamics of adsorption phenomena, occurring at liquid-solid interfaces, are overviewed starting from early empirical potential models up to recent reactive ReaxFF MD simulations, capable of capturing dissociative adsorption of water molecules. The performance of different theoretical methods, ranged from quantum mechanical (QM) calculations (ab initio and the density functional theory) up to classical force field and hybrid MM/QM simulations, is critically analyzed. In addition, the recent progress in computational chemistry of light-induced electronic processes, underlying the structure, dynamics, and functioning of molecular and hybrid materials is discussed with the focus on the solar energy applications in dye-sensitized solar cells (DSSC), which are currently under development. Besides, dye design principles, the role of anchoring moiety and dye aggregation in the DSSC performance are crucially analyzed. Finally, we outline the perspectives and challenges for further progress in research and promising directions in the development of accurate computational tools for modeling interactions between inorganic materials with not perfect structures and natural biomacromolecules at physiological conditions.

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“…Passivation of metal and metal oxide nanoparticles by polymer coating is the conventional approach to improve their colloidal stability and biocompatibility [118][119][120][121][122].…”

Section: Interaction Of Polymers With Tio 2 Surfacesmentioning

confidence: 99%

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

et al. 2020

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“…In both models, the repulsion and dispersion terms of nonbonded interactions between silver atoms were computed by using the Lennard-Jones 12−6 potential energy function (5), which describes the dependence of the potential interaction energy V LJ (r ij ) of two silver atoms as a function of the interatomic distance. The nonbonded interaction parameters Ag-Ag were based on non-polarizable INTERFACE-FF [31,36,49] and were validated in our recent works [8,19,24,37]. For MD simulations in vacuum, no of any rigid bonds and restraints were applied between silver atoms, so that the silver core crystalline structure was maintained by the Ag-Ag nonbonded LJ interactions.…”

Section: Molecular Dynamics Simulation Setupmentioning

confidence: 99%

“…Molecular dynamics (MD) simulation, in partnership with an experiment, has become an essential tool for studying metal nanoparticles at the atomic level [5]. Atomic-scale theoretical methods can provide important insight to the solution-phase synthesis of silver nanostructures that involves the seeded growth [6][7] and the morphological stability [8][9], as well as adsorption of stabilizing agents and solvent molecules onto inorganic metal nanocrystals [10][11][12]. Numerous MD simulation studies of silver and gold nanoparticles protected by organic ligand monolayers [13][14][15][16][17][18], synthetic polymers [19][20][21][22][23][24][25][26], and peptides [27][28][29][30] have been conducted in the last decade.…”

Section: Introductionmentioning

confidence: 99%

“…https://doi.org/10.26565/2220-637X-2019- The main goal of our study is the implementation of the polarizable Ag model to the existing nonpolarizable FF, which were recently used for MD simulations of silver nanoparticles and interfaces [8,19,24,[37][38]. Besides, the influence of polarization effects on the adsorption of water molecules and ions at the silver/water interface is considered.…”

Section: Introductionmentioning

confidence: 99%

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Polarizable force field for molecular dynamics simulations of silver nanoparticles

2019

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Contact of silver metal surfaces with water, ions and organic ligands experiences induced charges, leading to attractive polarization. These forces play an important role at inorganic/organic interfaces and complement other non-bonded surface interactions. Despite the importance of these interactions, it, however, remains difficult to implement polarization effects to classical molecular dynamics (MD) simulations. In this contribution, we first present an overview of two popular polarizable models, such as Drude oscillator and the rigid rod model, which are utilized to mimic the polarizability of bulk metals. Second, we implemented the rigid rod model to the polarizable force field (FF) for a silver atom, which was further adapted for atomistic MD simulations of silver nanoparticles (AgNPs) composed of 1397 atoms. In our model, induced charge polarization is represented by the displacement of a charge-carrying virtual site attached rigidly to an original Ag atom. To explore the role of polarization, we compared the performance of the classical nonpolarizable FF and the new polarizable model in the MD simulations of adsorption of water and ions onto quasi-spherical AgNP and the flat crystalline silver surface. The analysis of the radial distribution function of Ag-Ag atoms demonstrated that the introduction of the polarization effect had minor effects on face-centered cubic (fcc) packing of silver atoms of bare and water-solvated AgNPs. We found that the polarizable FF causes some increase in attractive interactions between the silver surface and water molecules and Na+ ions. As a crucial test of the developed polarizable model, the structure of adsorbed interfacial water molecules was analyzed. Our data suggest that the environment-induced polarization of the silver surface contributes significantly to the structure of adsorbed interfacial water layers and it also plays an important role in the adsorption of positive ions. However, it was also found out that the polarization effect has a rather short-range effect, so that a minor contribution of silver polarization was seen for adsorption of water molecules and ions from distant solvation shells.

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“…However, due to the complexity of inorganic/organic interfaces, it remains challenging to achieve this goal via experimental approaches alone. Therefore, it has been shown that theoretical and atomic-scale computational chemistry methods have become the powerful supplementary tools for studying of the stabilizing mechanism of metal nanoparticles in aqueous solution [9][10][11][12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Binding Preference of α-Cyclodextrin onto Gold Nanoparticles

2019

Nanosist. Nanomater. Nanotehnol.

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 2019 ІÌÔ (Іíñòèòóò ìåòàëîôіçèêè іì. Ã. Â. Êóðäþìîâà ÍÀÍ Óêðàїíи) Надруковано в Україні. Ôотокопіювання дозволено тільки відповідно до ліцензії 134 M. V. SLAVGORODSKA and A. V. KYRYCHENKO нии концентрации -ЦД их агрегация и стерические отталкивания между адсорбированными молекулами влияют на предпочтительную конфигурацию связывания с поверхностью золота.

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Molecular dynamics simulation of the size-dependent morphological stability of cubic shape silver nanoparticles

Cited by 31 publications

References 85 publications

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

Polarizable force field for molecular dynamics simulations of silver nanoparticles

Binding Preference of α-Cyclodextrin onto Gold Nanoparticles

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