Molecular Dynamics Simulation of Heterogeneous Nucleation and Growth of Argon at Polyethylene Films

Rozas, Roberto; Kraska, Thomas

doi:10.1021/jp073713d

Cited by 22 publications

(14 citation statements)

References 30 publications

(88 reference statements)

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“…Along with the BK-THNY melting scenario, several possible melting mechanisms were suggested. Phase transitions between fluids and solids can occur in 2D and quasi-2D systems, for instance, during heterogeneous crystallization 35,36 , condensation on the surface and subsequent crystallization in the plane 37 , formation of clusters of particles on the fluid surface 38,39 , and in systems of attracting like-charged particles 40,41 .…”

Section: Introduction II Introductionmentioning

confidence: 99%

Complex crystalline structures in a two-dimensional core-softened system

et al. 2018

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A transition from a square to a hexagonal lattice is studied in a 2D system of particles interacting via a core-softened potential. Due to the presence of two length scales of repulsion, different local configurations with four, five, and six neighbors are possible, leading to the formation of complex crystals. The previously proposed interpolation method is generalized to calculate pair correlations in crystals whose unit cell consists of more than one particle. The high efficiency of the method is illustrated using a snub square lattice as a representative example. Molecular dynamics simulations show that the snub square lattice is broken upon heating, generating a high-density quasicrystalline phase with 12-fold symmetry (HD12 phase). A simple theoretical model is proposed to explain the physical mechanism responsible for this phenomenon: with an increase in the density (from square to hexagonal phases), the concentrations of different local configurations randomly realized through a plane tiling change, which minimizes the energy of the system. The calculated phase diagram in the intermediate density range justifies the existence of the HD12 phase and demonstrates a cascade of first-order transitions "square - HD12 - hexagonal" solid phases with increasing density. The results allow us to better understand the physical mechanisms responsible for the formation of quasicrystals, and, therefore, should be of interest for broad community in materials science and soft matter.

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Section: Introduction II Introductionmentioning

confidence: 99%

Complex crystalline structures in a two-dimensional core-softened system

et al. 2018

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“…If two atoms are separated by a distance less than a critical value, they are regarded as being within a cluster. In this work, the critical distance is taken to be 1.5σ Ar–Ar . , Moreover, if the distance between the solid surface and any atoms in a cluster is less than 3.5σ Ar–Ar , the cluster is identified as a surface cluster. The simulation results within 12 ns, sufficient to show the evolutions, are shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

Dependences of Formation and Transition of the Surface Condensation Mode on Wettability and Temperature Difference

Sun

Sheng

et al. 2019

Langmuir

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In this work, we use molecular dynamics (MD) simulations to investigate the dependences of formation and transition of surface condensation mode on wettability (β) and vapor-to-surface temperature difference (ΔT). We build a map of different surface condensation modes against β and ΔT based on plenty of MD simulation results and reveal five formation mechanisms and two transition mechanisms. At low β and ΔT, the high free energy barrier (ΔG*) prevents any surface clusters from surviving, therefore no-condensation (NC) is observed. The formation of dropwise condensation (DWC) could evolve from either nucleation or film rupture. Similarly, the formation of filmwise condensation (FWC) could evolve from either nucleation or the adsorption-induced film. The transition between NC and DWC is determined by ΔG* according to classical nucleation theory. The transition between DWC and FWC depends on the stability of condensate film; there emerges the competition between the trend that the uneven condensate film contracts and ruptures to droplets favored by lower β and the trend that the uneven condensate film continues growing promoted by higher ΔT. We finally present a schematic overview of all of the mechanisms revealed for a better understanding of the physical phenomenon of the surface condensation mode.

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“…For the formation of initial 2D wetting layer on the substrate, it is because of complete wetting due to the lower surface energy of the epitaxial wetting layer as compared to that of substrates. Rozas et al 27 observed a continuous transition from the layer-by-layer growth to the islands-on-layers one by increasing the supersaturation along an isotherm during the growth of supersaturated argon vapor at polyethylene surfaces. Similarly, during semiconductor heterogeneous growth, the experimental conditions can also influence the density and size of quantum dots.…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic theory of two-dimensional to three-dimensional growth transition in quantum dots self-assembly

Cao

Yang

2010

Phys. Chem. Chem. Phys.

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A thermodynamic model has been proposed to address the transition from the two-dimensional to three-dimensional growth modes in the quantum dots self-assembly. It was found that the surface energy density of substrates and the mismatch between quantum dots and substrates play key roles in the transition of the growth modes. The high (low) surface energy density of substrate and the low (high) mismatch between quantum dots and substrate result in the large (small) critical thickness of the wetting layer, which further determines the growth mode of quantum dots. These findings suggested that we could control the transition of the quantum dots growth mode by substrate manipulation. The theoretical results were consistent with experimental observations, which implied that the established thermodynamic theory could be expected to be a general approach for pursuing the evolution of the growth mode in the quantum dots self-assembly.

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Molecular Dynamics Simulation of Heterogeneous Nucleation and Growth of Argon at Polyethylene Films

Cited by 22 publications

References 30 publications

Complex crystalline structures in a two-dimensional core-softened system

Complex crystalline structures in a two-dimensional core-softened system

Dependences of Formation and Transition of the Surface Condensation Mode on Wettability and Temperature Difference

Thermodynamic theory of two-dimensional to three-dimensional growth transition in quantum dots self-assembly

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