Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

Yun, Yonghwan; Khaliullin, Rustam Z.; Jung, Yousung

doi:10.1021/acs.jpclett.9b00921

Cited by 12 publications

(8 citation statements)

References 73 publications

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“…To quantitatively describe the strong deviation of the key parameter from the Stokes–Einstein relationship in small MGPNs, a refined theoretical model was introduced where ζ n = ( D / D c ) n is used for describing the influence of D on the dynamic properties of the confined water, featuring the similar manner of describing the nanochannel thickness effect on the confined liquid in previous study . By taking the critical diameter D c = 1.36 nm, water effecting diameter a = 0.275 nm (similar to previous studies and RDF, as shown in Supporting Information Figure S3), and fitting parameters of ω 1 = 0.06545 and ω 2 = 0.0916, the results in this work were fitted, as shown in Figure d. This new refined theoretical model could thus describe this abnormal relationship of water diffusion coefficient and shear viscosity in small MGPNs, with prediction errors smaller than 10% ( D < D c ) and 20% ( D ≥ D c , approximately 40% in a previous study).…”

Section: Resultsmentioning

confidence: 99%

Nanoconfined Water Dynamics in Multilayer Graphene Nanopores

et al. 2020

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Water dynamics in frictionless carbon nanotubes and across ultrathin graphene nanopores have been extensively studied. In contrast, the fundamental properties of nanoconfined water in multilayer graphene nanopores (MGPNs), namely nanopores with rough inner wall, are yet not explored. In this study, nanoconfined water in MGPNs with diameter D ranging from 0.82 to 3.4 nm were investigated by molecular dynamic simulations, providing key dynamics parameters including diffusion coefficient, friction coefficient and shear viscosity. The confinement effect of MGPNs was fully revealed, which indicated a critical pore diameter (D c )

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Section: Resultsmentioning

confidence: 99%

Nanoconfined Water Dynamics in Multilayer Graphene Nanopores

et al. 2020

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“…SAPT is a well-established method to compute accurate intermolecular interaction energies in terms of physical effects such as electrostatics, induction (polarization), dispersion, and exchange. SAPT is widely used in the EDA on confined systems, such as the water molecules or other small molecules confined in CNTs and fullerenes. − In our work, as shown in Table , EDA showed that the total interaction energy is repulsion in the (4, 4) CNT (0.60 to 0.65 eV), which differs from the attraction in the (5, 5) and (6, 6) CNTs (−0.86 to −0.95 eV and −0.59 to −0.69 eV, respectively). There was a qualitative difference between the confined environmental change when the size was reduced from (6, 6) to (5, 5) tubes and from (5, 5) to (4, 4) tubes.…”

Section: Resultsmentioning

confidence: 63%

Pauli Repulsion Enhances Mobility of Ultraconfined Water

et al. 2021

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Water is ubiquitous on Earth and dominates chemical and biological processes in daily life. However, how water behaves under some critical conditions is not fully understood. In this paper, we employed quantum first-principles calculations and dynamics simulations to reveal the unexpectedly high mobility of water molecules in ultraconfined spaces. The water molecules rotated more freely in the (4, 4) carbon nanotube than in the (5, 5) carbon nanotube, which is induced by the Pauli repulsion from the wall of the narrower channel when reducing the size of the channel from general confinement to ultraconfinement. Moreover, this quantum effect facilitates the transport of water molecules into the space within their van der Waals diameter easily, which is in contrast to the general understanding. Thus, the conventional concept that the tighter the confined space, the more difficult the motion of the confined object is not always correct. This quantum-induced enhancement of water mobility by Pauli repulsion calls us to pay more attention to the existence and the function of water in neglected ultraconfined spaces (e.g., cells and the Earth’s crust) in the future.

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“…However, in our calculations, we are not able to identify the complete dissociation of the square ice, which is only distorted or stretched and maintains its original shape. This might be due to the hydrogen bonds in the square ice 58 , which can stabilize the structure. However, there might be some attaching position and water–silicon distances that may cause the complete dissociation, which can be studied in the future.…”

Section: Resultsmentioning

confidence: 99%

Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots

Duan

Choy

2022

Sci Rep

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The absorption of water and ice on silicon is important to understand for many applications and safety concerns for electronic devices as most of them are fabricated using silicon. Meanwhile, recently silicene nanostructures have attracted much attention due to their potential applications in electronic devices such as gas or humidity sensors. However, for the moment, the theoretical study of the interaction between water molecules and silicene nanostructures is still rare although there is already theoretical work on the effect of water molecules on the silicene periodic structure. The specific conditions such as the finite size effect, the edge saturation of the silicene nanostructure, and the distance between the water/ice and the silicene at the initial onset of the contact have not been carefully considered before. Here we have modelled the absorption of a water molecule and a square ice on the silicene nanodot by using hybrid-exchange density-functional theory, complemented by the Van der Waals forces correction. Three different sizes of silicene nanodots have been chosen for simulations, namely $$3\times 3$$ 3 × 3 , $$4\times 4$$ 4 × 4 , and $$5\times 5$$ 5 × 5 , with and without the hydrogen saturation on the edge. Our calculations suggest that the silicene nanodots chosen here are both hydrophilic and ice-philic. The water molecule and the square ice have tilted angles towards the silicene nanodot plane at ~ 70º and ~ 45º, respectively, which could be owing to the zig–zag structure on silicene. The absorption energies are size dependent for unsaturated silicene nanodots, whereas almost size independent for the hydrogen saturated cases. Our work on the single water molecule absorption energy on silicene nanodots is qualitatively in agreement with the previous theoretical and experimental work. However, the ice structure on silicene is yet to be validated by the relevant experiments. Our calculation results not only further complement the current paucity of water-to-silicene-nanostructure contact mechanisms, but also lead to the first study of square-ice contact mechanisms for silicene. Our findings presented here could be useful for the future design of semiconducting devices based on silicene nanostructures, especially in the humid and low-temperature environments.

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Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

Cited by 12 publications

References 73 publications

Nanoconfined Water Dynamics in Multilayer Graphene Nanopores

Nanoconfined Water Dynamics in Multilayer Graphene Nanopores

Pauli Repulsion Enhances Mobility of Ultraconfined Water

Density-functional-theory simulations of the water and ice adhesion on silicene quantum dots

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