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

Hamzei, Amin; Hajiabadi, Hossein; Rad, Morteza Torabi

doi:10.1039/d2ra07811b

Cited by 7 publications

(19 citation statements)

References 31 publications

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“…Therefore, it is expected that droplet movement on THC is easier than on G and PG. This fact has also been observed for the net C, net W, and net Y . The distance traveled by the droplet’s center of mass on THC should be slightly more than on PG because the number of potential peaks on PG is only one more than on THC.…”

Section: Resultssupporting

confidence: 63%

“…This quantity for G and PG is equal to 1.1 and 0.5, respectively . The average number of hydrogen bonds in the interface for net C, net W, and net Y is 0.6 . In higher layers on THC, this quantity increases and reaches its maximum value of 1.1, in the sixth layer.…”

Section: Resultsmentioning

confidence: 95%

“…Also, the droplet’s contact diameter on G and PG is equal to 39.4 Å and 35.7 Å, respectively. The droplet contact angle on net C, net W, and net Y is 122.3°, 126.2°, and 127.8°, respectively . THC is more hydrophilic than G and PG.…”

Section: Resultsmentioning

confidence: 99%

“…It should be noted that this force field produced results consistent with the experiment . This force field has recently been used to investigate net C, net W, and net Y . Along with a Nose-Hoover thermostat, a canonical ensemble of 300 K temperature was used.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Similarly, in 2021, Fan et al experimentally synthesized net C or biphenylene, originally predicted by Tyutyulkov in 1997 . The wettability of net C, net W, and net Y has been recently investigated by us …”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultssupporting

confidence: 63%

Section: Resultsmentioning

confidence: 95%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Rad

Foroutan

2023

Langmuir

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Electronic and structural insights into boron nitride counterparts of Net-(Y,W)

Lima,

Santos,

Mendonça

et al. 2024

Computational Condensed Matter

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Coalescence of 3D Polymeric Drops in the Presence of In Situ Photopolymerization

et al. 2023

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We develop a combined numerical (using direct numerical simulation) and scaling model to study the dynamics of two identical photocurable, shear-thinning polymeric drops undergoing spreading and coalescence (on a substrate) in the presence of in situ curing. We only consider the shear-thinning nature of the drops but do not account for any changes in the drop elasticity during the in situ photocuring process. Two separate cases are studied: (1) τs ≪ τp (case 1) and (2) τs ∼ τp (case 2) (τs and τp represent the spreading and photocuring timescales, respectively). Photopolymerization-driven increase in the drop viscosity significantly delays the spreading and the coalescence events for case 2. Furthermore, for case 2, at any given time during the coalescence process, both the height and the width of the “bridge” that forms due to coalescence are always smaller than those for case 1. Our scaling analysis establishes three distinct regimes characterizing the bridge growth for both cases 1 and 2: the initial regime (viscous and capillary forces balance each other, and the bridge growth rate is weak), the intermediate regime (inertia and capillary forces balance each other, and the bridge growth rate is enhanced), and the late regime (viscous and capillary forces balance each other, and the bridge growth rate is weak). Also, in regimes where viscous forces play a role (initial and late regimes), the bridge growth is weaker for case 2, while in the intermediate regime, the rate of bridge growth is similar between cases 1 and 2. We also provide the temperature variation and the evolution of the curing front inside the coalescing drops for cases 1 and 2: the significantly rapid rate of polymerization for case 2 manifests in a noticeable temperature drop, fast propagation of the curing front, and the fluid flow (associated with coalescence) affecting the migration of the curing front inside the coalescing drops. We anticipate that our study will be crucial in designing polymeric droplet-based additive manufacturing systems and understanding the behavior of polymeric blends and polymeric emulsions.

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

Abstract: The experimental synthesis of biphenylene, a two-dimensional carbon allotrope, theoretically predicted in 1997, took place in 2021.

Cited by 7 publications

References 31 publications

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Wettability of Tetrahexcarbon: MD, DFT, and AIMD Approaches

Electronic and structural insights into boron nitride counterparts of Net-(Y,W)

Coalescence of 3D Polymeric Drops in the Presence of In Situ Photopolymerization

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