Molecular dynamic simulation of Copper and Platinum nanoparticles Poiseuille flow in a nanochannels

Toghraie, Davood; Mahdavi, Majid; Afrand, Masoud

doi:10.1016/j.physe.2016.06.006

Cited by 119 publications

(16 citation statements)

References 28 publications

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“…The van der Waals forces among the diamond tip, monolayer MoS 2 and Pt substrate were described by C-S, C-Mo, C-Pt, S-Pt, and Mo-Pt Lennard-Jones (LJ) potentials. The parameters were obtained by Lorentz-Berthelot mixing rules [41][42][43][44] and listed in Table 2. During the indentation process, the diamond tip was moved perpendicularly to the surface of the MoS 2 /Pt substrate, while the diamond tip was moved horizontally under different load depths during the sliding process.…”

Section: Methodsmentioning

confidence: 99%

Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study

et al. 2020

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The effects of in-plane prestrain on the anti-pressure and anti-wear performance of monolayer MoS2 have been investigated by molecular dynamics simulation. The results show that monolayer MoS2 observably improves the load bearing capacity of Pt substrate. The friction reduction effect depends on the deformation degree of monolayer MoS2. The anti-pressure performance of monolayer MoS2 and Pt substrate is enhanced by around 55.02% when compressive prestrain increases by 4.03% and the anti-wear performance is notably improved as well. The improved capacities for resisting the in-plane tensile and out-of-plane compressive deformation are responsible for the outstanding lubrication mechanism of monolayer MoS2. This study provides guidelines for optimizing the anti-pressure and anti-wear performance of MoS2 and other two-dimension materials which are subjected to the in-plane prestrain.

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Section: Methodsmentioning

confidence: 99%

Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study

et al. 2020

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“…Similarly, Van der Waals forces between the diamond tip and Pt substrate were described by a C-Pt LJ potential and Pt -Mo and Pt-S LJ potentials were used to describe the Van der Waals forces between MoS 2 monolayer and Pt substrate in MoS 2 /Pt system. Parameters for LJ potentials mentioned above were determined by Lorentz-Berthelot mixing rules [ 27 ], with the original ε and σ parameters for C-C, Pt-Pt, Mo-Mo, S-S taken from references [ 28 , 29 , 30 ]. Parameters for all the LJ potentials used in this work are shown in Table 1 .…”

Section: Simulation Detailsmentioning

confidence: 99%

Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer

Liu

2018

Materials

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MoS2 nanosheets can be used as solid lubricants or additives of lubricating oils to reduce friction and resist wear. However, the atomic scale mechanism still needs to be illustrated. Herein, molecular simulations on the indentation and scratching process of MoS2 monolayer supported by Pt(111) surface were conducted to study the anti-pressure and friction reduction mechanisms of the MoS2 monolayer. Three deformation stages of Pt-supported MoS2 monolayer were found during the indentation process: elastic deformation, plastic deformation and finally, complete rupture. The MoS2 monolayer showed an excellent friction reduction effect at the first two stages, as a result of enhanced load bearing capacity and reduced deformation degree of the substrate. Unlike graphene, rupture of the Pt-supported MoS2 monolayer was related primarily to out-of-plane compression of the monolayer. These results provide a new insight into the relationship between the mechanical properties and lubrication properties of 2D materials.

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“…The target system of 20nm×20nm×50nm consists of a solid wall and a gas phase region. The solid wall is assumed to be a platinum fcc crystal with Lennard-Jones (LJ) atomic interaction [2]. Water vapor mixed with carrier gas (argon) is introduced in the gas phase region.…”

Section: Simulation Methodsmentioning

confidence: 99%

Nanoscale Investigation of Frost Formation on Cold Plates

Nagashima¹,

Matsumoto²

2020

Proceedings of the 4th International Conference on Theoretical and Applied Nanoscience and Nanotechnology (TANN'20)

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We investigated the atomic scale mechanism of frost formation on a cold plate with molecular dynamics (MD) simulations. The frost formation is a special type of heterogeneous nucleation process, where supersaturated vapor becomes condensed on the sufficiently cold surface without passing through liquid state (desublimation). Thus we expect this only for a narrow range of conditions (temperature and vapor density) and it may take substantially long time on the atomic scale. We conducted a series of MD simulations with two different types of water model, i.e., TIP4P full-atom model and mW coarse-grained one. For very long simulations with the mW, we successfully observed the formation of bilayer hexagonal ice on plates of 100-200 K.

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Molecular dynamic simulation of Copper and Platinum nanoparticles Poiseuille flow in a nanochannels

Cited by 119 publications

References 28 publications

Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study

Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study

Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer

Nanoscale Investigation of Frost Formation on Cold Plates

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