Small nanoparticles, surface geometry and contact forces

Takato, Yoichi; Benson, Michael E.; Sen, Surajit

doi:10.1098/rspa.2017.0723

Cited by 11 publications

(6 citation statements)

References 59 publications

(89 reference statements)

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“…We build spherical NPs by cutting a sphere of radius R out of a block of fcc LJ material; the NP is then relaxed to vanishing pressure and temperature. The use of single-crystalline particles with spherical shape is the standard in atomistic simulations of NP collisions [9][10][11][12][13][14][15][16][17][18][19]. Even though experiments with such systems do not appear to have been reported, submicrometer-sized single-crystalline NPs are routinely used in experiments, e.g., of nanoplasticity [20][21][22].…”

Section: Methodsmentioning

confidence: 99%

“…To this end, we study a Lennard-Jones (LJ) material. We note that this (computationally) important system has already been used repeatedly in previous work for studying NP collisions [9][10][11][12][13][14][15][16]. However, some of these simulations have been performed at higher collision energies (leading to NP fragmentation), or with strongly modified potentials, which strongly alter the collision dynamics.…”

Section: Introductionmentioning

confidence: 99%

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Bouncing window for colliding nanoparticles: Role of dislocation generation

et al. 2019

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Available macroscopic theories-such as the Johnson-Kendall-Roberts (JKR) model-predict spherical particles to stick to each other at small collision velocities v; above the bouncing velocity, v b , they bounce. We study the details of the bouncing threshold using molecular dynamics simulation for crystalline nanoparticles where atoms interact via the Lennard-Jones potential. We show that the bouncing velocity strongly depends on the nanoparticle orientation during collision; for some orientations, nanoparticles stick at all velocities. The dependence of bouncing on orientation is caused by energy dissipation during dislocation activity. The bouncing velocity decreases with increasing nanoparticle radius in reasonable agreement with JKR theory. For orientations for which bouncing exists, nanoparticles stick again at a higher velocity, the fusion velocity, v f , such that bouncing only occurs in a finite range of velocities-the bouncing window. The fusion velocity is rather independent of the nanoparticle radius.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Bouncing window for colliding nanoparticles: Role of dislocation generation

et al. 2019

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“…While the protein corona has been extensively studied for different nanomaterials and biological environments, ,,,− NPs in aqueous suspensions often undergo agglomeration to change their size and shape mediated by van der Waals forces and hydrophobic interactions. Furthermore, NPs themselves may also undergo energy minimization to evolve in surface roughness and shape during their synthesis and shelf life, − yet their associated dynamic protein corona according to such transformation has not been reported to date. Accordingly, in the current study we characterized the dynamic plasma protein corona of gold nanoparticles (AuNPs) evolving from spiky to midspiky and to spherical shapes along the free-energy landscape.…”

Section: Introductionmentioning

confidence: 99%

Dynamic Protein Corona of Gold Nanoparticles with an Evolving Morphology

Nandakumar

Wei

Siddiqui

et al. 2021

ACS Appl. Mater. Interfaces

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Much has been learned about the protein coronae and their biological implications within the context of nanomedicine and nanotoxicology. However, no data is available about the protein coronae associated with nanoparticles undergoing spontaneous surface-energy minimization, a common phenomenon during the synthesis and shelf life of nanomaterials. Accordingly, here we employed gold nanoparticles (AuNPs) possessing the three initial states of spiky, midspiky, and spherical shapes and determined their acquisition of human plasma protein coronae with label-free mass spectrometry. The AuNPs collected coronal proteins that were different in abundance, physicochemical parameters, and interactive biological network. The size and structure of the coronal proteins matched the morphology of the AuNPs, where small globular proteins and large fibrillar proteins were enriched on spiky AuNPs, while large proteins were abundant on spherical AuNPs. Furthermore, the AuNPs induced endothelial leakiness to different degrees, which was partially negated by their protein coronae as revealed by confocal fluorescence microscopy, in vitro and ex vivo transwell assays, and signaling pathway assays. This study has filled a knowledge void concerning the dynamic protein corona of nanoparticles possessing an evolving morphology and shed light on their implication for future nanomedicine harnessing the paracellular pathway.

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“…In the present paper, we use MD simulation to study oblique collisions in a generic system: NPs that are composed of Lennard-Jones (LJ) material. LJ has served for several decades as a prototypical material [24][25][26] since its atoms interact via a simple pair potential and the results obtained obey simple scaling rules that often allow their transfer to other systems of interest 18,[27][28][29][30][31][32][33][34][35] . It is thus hoped that the present results can provide a general insight into the deviations that occur between oblique and central NP collisions.…”

mentioning

confidence: 99%

Bouncing and spinning of amorphous Lennard-Jones nanoparticles under oblique collisions

Nietiadi

Urbassek

2022

Sci Rep

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Collisions of Lennard-Jones nanoparticles (NPs) may be used to study the generic collision behavior of NPs. We study the collision dynamics of amorphous NPs for oblique collisions using molecular dynamics simulation as a function of collision velocity and impact parameter. In order to allow for NP bouncing, the attraction between atoms originating from differing NPs is reduced. For near-central collisions, a finite region of velocities – a ‘bouncing window’ – exists where the 2 NPs bounce from each other. At smaller velocities, energy dissipation and – at larger velocities – also NP deformation do not allow the NPs to surpass the attractive forces such that they stick to each other. Oblique collisions of non-rotating NPs convert angular momentum into NP spin. For low velocities, the NP spin is well described by assuming the NPs to come momentarily to a complete stop at the contact point (‘grip’), such that orbital and spin angular momentum share the pre-collision angular momentum in a ratio of 5:2. The normal coefficient of restitution increases with impact parameter for small velocities, but changes sign for larger velocities where the 2 NPs do not repel but their motion direction persists. The tangential coefficient of restitution is fixed in the ‘grip’ regime to a value of 5/7, but increases towards 1 for high-velocity collisions at not too small impact parameters, where the 2 NPs slide along each other.

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Small nanoparticles, surface geometry and contact forces

Cited by 11 publications

References 59 publications

Bouncing window for colliding nanoparticles: Role of dislocation generation

Bouncing window for colliding nanoparticles: Role of dislocation generation

Dynamic Protein Corona of Gold Nanoparticles with an Evolving Morphology

Bouncing and spinning of amorphous Lennard-Jones nanoparticles under oblique collisions

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