The shape of two-dimensional and three-dimensional drops on flat and curved hydrophilic substrates: variational, numerical and molecular dynamics simulation investigations

Foroutan, Masumeh; Rad, Morteza Torabi; Boudaghi, Ahmad; Ataeizadeh, Hassan

doi:10.1007/s13738-021-02309-6

Cited by 4 publications

(10 citation statements)

References 50 publications

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“…The boundary between the vapor phase and the liquid phase was considered to be a density of 0.4 g cm −3 . 15 Although a three-dimensional droplet is not a sphere, every two-dimensional slice of it is a circle. 15 A circle was fitted on the remaining points.…”

Section: Methodsmentioning

confidence: 99%

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Wettability of net C, net W and net Y: a molecular dynamics simulation study

2023

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Section: Methodsmentioning

confidence: 99%

“…It has been used to study the wettability of a large number of systems. 14,15 In this article net C, net W and net Y's wettability is examined with the help of reactive potential. Properties such as contact angle, droplet contact diameter, hydrogen bonding at the interface, order parameter, droplet displacement on the substrate, etc.…”

Section: Introductionmentioning

confidence: 99%

Wettability of net C, net W and net Y: a molecular dynamics simulation study

2023

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“…The points between the substrate and the minimum after the first density peak were removed due to the density fluctuation in the first layer. The boundary between the vapor phase and the liquid phase was assumed to be a density of 0.4 g/cm 3 . Although a three-dimensional drop is not spherical, each two-dimensional slice is a circle .…”

Section: Computational Detailsmentioning

confidence: 99%

“…The boundary between the vapor phase and the liquid phase was assumed to be a density of 0.4 g/cm 3 . 51 Although a three-dimensional drop is not spherical, each two-dimensional slice is a circle. 51 A circle was fitted on the remaining points.…”

Section: Introductionmentioning

confidence: 99%

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Wettability of Penta-Graphene: A Molecular Dynamics Simulation Approach

Rad

Foroutan

2022

J. Phys. Chem. C

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Penta-graphene (PG), an allotrope of carbon, which has recently been discovered, has special properties. Although its electrical and mechanical properties have been well studied, its wettability properties are unknown. In this research, the reactive molecular dynamics has been used to investigate and compare the wettability properties of PG and graphene (G). The simulation results show that PG is a hydrophobic substrate with a contact angle of 134.63°. The reactive force field used in this research produces 128.76°for the water contact angle on G, which is exactly equal to the experimental value. The drops are completely layered on PG and G. However, the separation of the layers on G is better, which is due to the lower translational motion of droplets. In most layers, the average surface density of water molecules on PG is higher than that on G. Also, the droplet diameter on PG is smaller than that on G, which is compatible with the contact angle. Calculation of the order parameter shows that the tetrahedrality of water molecules on PG is greater than that on G. Due to the lower effect of PG on the droplet, the tetrahedral structure of water molecules is preserved. Hydrogen bonding and the number of water molecules at the interface were studied. The results demonstrate that the number of hydrogen bonds of water molecules on G is twice that of PG. The number of water molecules at the water−G interface is more than that at the water−PG interface. Another interesting result is that the displacement of the droplet on PG is 2.8 times that of G. This fact depends on the potential energy surface of the substrate. By scanning the potential energy surface for both substrates, the height of the energy barrier for droplet motion has been estimated, and the results are consistent with the simulation results.

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Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Rad

Foroutan

2023

Langmuir

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Graphene and its allotropes have attracted attention due to their special electronic, mechanical, and thermal properties. Numerous studies investigate their wetting behavior. Tetrahexcarbon (THC) is a new carbon allotrope and is obtained from pentagraphene. This research, examines THC's wettability properties using reactive molecular dynamics (MD) and density functional theory (DFT) simulations. The results of molecular dynamics simulation reveal that THC is a hydrophobic substrate with a contact angle of 113.4°± 2.8°. Using molecular dynamics, this research also evaluates quantities such as contact diameter, dipole moment, and density profile of water droplet. In addition, hydrogen and oxygen atoms' distribution functions, hydrogen bonds, path of the droplet's center of mass, and potential energy surface are presented. According to the simulation results, the droplet's structure on THC is slightly layered. Also, the water molecules' orientations in the interface are such that they do not allow the hydrogen bonds to form between water molecules and the THC substrate. The results of MD show that there are two different behavioral patterns for the hydrogen bonds between and within the water droplet's layers. Furthermore, this research utilizes DFT and AIMD in order to show how a water molecule interacts with THC. DFT exhibits that the water molecule's hydrogen atoms are toward the substrate. But an opposite configuration happens in the droplet−THC interface. The results of the atoms-in-molecules (AIM) theory indicate that there is a weak interaction between the water molecules and the THC substrate. The thermochemical results reveal that water molecules' adsorption is within the range of physical adsorption. Finally, NBO analysis shows that the THC's carbon atoms have a permanent partial charge. These results confirm that the THC is a hydrophobic material.

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The shape of two-dimensional and three-dimensional drops on flat and curved hydrophilic substrates: variational, numerical and molecular dynamics simulation investigations

Cited by 4 publications

References 50 publications

Wettability of net C, net W and net Y: a molecular dynamics simulation study

Wettability of net C, net W and net Y: a molecular dynamics simulation study

Wettability of Penta-Graphene: A Molecular Dynamics Simulation Approach

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

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