Self-propulsion dynamics of nanosized water droplets on MoS2/graphene heterojunction surface: A molecular dynamics simulation study

Hu, Cun; Song, Xianyu; Cai, Jinguang; Lv, Chao; Zeng, Ning; Liu, Aojie; Zhou, Linsen; Liu, Yanan; Hu, Li; Song, Jiangfeng; Shi, Yan; Tang, Tao

doi:10.1016/j.apsusc.2022.153583

Applied Surface Science

2022

DOI: 10.1016/j.apsusc.2022.153583

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Self-propulsion dynamics of nanosized water droplets on MoS2/graphene heterojunction surface: A molecular dynamics simulation study

Cun Hu

Xianyu Song

Jinguang Cai

et al.

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Cited by 8 publications

(2 citation statements)

References 48 publications

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“…The results showed that the benzene ring could not enhance the interaction of surfactants on the surface of LOC, but could enhance their interaction on HOC, which was consistent with the experimental results [34]. In recent years self-assembly models have been widely applied to change the wettability of mineral surfaces, which are simple to operate, easy to analyze, and have accurate results [35,36]. Zhao et al used different functional groups modified graphene substrates as different wettability coal surfaces to investigate the effect of different wettability coal surfaces on the adsorption of phenol [37].…”

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confidence: 79%

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Zhao,

Liu

2023

Int J of Quantum Chemistry

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Flotation of fine coal particles usually uses oil collectors, but the micromechanisms need to be more refined due to the complex structure and abundant functional groups on the surface of coal bodies. The adsorption spreading behavior and interfacial properties of nonpolar oil drops on flat low‐order coal (LOC) and high‐order coal (HOC) surfaces were investigated in depth using molecular dynamics (MD) simulations, while the effects of different functional groups on LOC surfaces were also considered. The results showed that the contact angle, contact area and interaction energy of oil drops adsorbed on the LOC and HOC surfaces at simulated equilibrium in aqueous environment were 77.68°, 621.49 Å2, −140.94 kcal/mol; 53.98°, 962.14 Å2, and −195.13 kcal/mol, respectively. The smaller the equilibrium contact angle between the oil drops and the surface, the larger the contact area and the larger the absolute value of the interaction energy, the better the spreading effect of the oil drops and the easier the surface is to flotation. Compared with the HOC surface, the oil drops could not displace the water molecules on the LOC surface better and spread poorly on its surface, and the migration rate was higher. This was caused by the abundant functional groups on the surface of LOC. The type of functional group significantly affects the interaction of nonpolar oil drops with hydrophilic surfaces, with the order of adsorption strength being CH3 > COCH3 > OH > COOH. The formation of a dense hydrated film of oil drops on the COOH surface was an important reason for the difficulty of flotation on the LOC surface. MD elucidated the mechanism of action of nonpolar oil collectors on LOC and HOC surfaces, which is a guide for efficient flotation on LOC surfaces.

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confidence: 79%

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Zhao,

Liu

2023

Int J of Quantum Chemistry

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“…The wettability of droplets can be controlled by changing the surface characteristic energy and surface charge of the solid surface . Various types of droplet self-propulsion can be achieved by modulating the surface wettability gradient. − Modulating the surface wetting state allows the droplets on the wedge-shaped groove interface to move in opposite directions . Designing various types of striped substrates decorated with graphene nanoribbons can be used to manipulate droplet aggregation .…”

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confidence: 99%

Transforming Droplets into Liquid Films in Nanochannels under Rotating Electric Fields Studied by Molecular Dynamics

Liu

Jing

2023

J. Phys. Chem. Lett.

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It is first proposed to use a rotating electric field to stretch a droplet into a liquid film pinned to the insulated channel inner wall as a new type of active liquid valve. The molecular dynamics (MD) simulations are performed to prove that droplets in nanochannels can be stretched and expanded into closed liquid films under the action of rotating electric fields. The variations of the liquid cross-sectional area and droplet surface energy with time are calculated. The liquid film formation occurs mainly through two modes: gradual expansion and liquid column rotation. In most cases, increasing the electric field strength and angular frequency favors liquid film closing. At higher angular frequencies, decreasing the angular interval favors liquid film closing. The opposite is true at lower angular frequencies. The process of closing the hole-containing liquid film, which has formed a dynamic equilibrium, is a surface energy increase process, which requires greater electric field strength and angular frequency.

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New computational method for calculating of water droplet–clay contact angles: Based on molecular dynamics

Meng,

Li,

Zhang

et al. 2024

Applied Clay Science

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Self-propulsion dynamics of nanosized water droplets on MoS2/graphene heterojunction surface: A molecular dynamics simulation study

Cited by 8 publications

References 48 publications

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Transforming Droplets into Liquid Films in Nanochannels under Rotating Electric Fields Studied by Molecular Dynamics

New computational method for calculating of water droplet–clay contact angles: Based on molecular dynamics

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