Comparative study on confinement effects of graphene and graphene oxide on structure and dynamics of water

Zokaie, Meymanat; Foroutan, Masumeh

doi:10.1039/c5ra03575a

Cited by 36 publications

(26 citation statements)

References 45 publications

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“…3. Marti et al have shown that the water self-diffusivity in confined nanogap size of L z ¼ 3.1 nm at T ¼ 300 K is hDi ¼ 3.8 Â 10 À9 m 2 /s using flexible SPC model, which agree TIP3P results of this study, 34 and Zokaie and Foroutan have shown hDi ¼ 1.9 Â 10 À9 m 2 /s for L z ¼ 2.0 nm at T ¼ 300 K using the TIP4P/Ice water model, 74 which agrees SPC/E results of this study.…”

Section: -4supporting

confidence: 87%

“…The bulk water self-diffusivities and error bars are also shown. Other MDS results are also shown 34,74. 194302-5 M. Moulod and G. Hwang J. Appl.…”

mentioning

confidence: 79%

“…The similar results for the water local density in graphene nanogap have been reported in other studies. 34,61,74,76 The combinational water behaviors lead to the lower self-diffusivity than that of L z ¼ 0.8 nm, but it results in the higher than that of L z ¼ 0.7 nm. For L z > 1.34 nm, the similar behaviors are found (not reported here), and it gradually increases the self-diffusivity as it increases the nanogap size (Fig.…”

Section: -4mentioning

confidence: 99%

“…In fact, the discrepancy is related to the different water models and water-carbon models used by Marti et al (flexible SPC with r C-O ¼ 3.28 Å , r C-H ¼ 2.81 Å , e C-O ¼ 0.0929 kcal/ mol, and e C-H ¼ 0.0308 kcal/mol) 34 and Zokaie et al (TIP4P/ Ice with r C-O ¼ 3.2571 Å and e C-O ¼ 0.1143 kcal/mol) 74 than that of this study (r C-O ¼ 3.19 Å and e C-O ¼ 0.0937 kcal/mol). Also, note that there is a lack of available experimental data in literature for direct comparison with our simulation results.…”

Section: -4mentioning

confidence: 99%

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Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations

Moulod

Hwang

2016

Journal of Applied Physics

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Fundamental understanding of water confined in graphene is crucial to optimally design and operate sustainable energy, water desalination, and bio-medical systems. However, the current understanding predominantly remains in the static properties near the graphene surfaces. In this paper, a key water transport property, i.e., self-diffusivity, is examined under confinement by various graphene nanogap sizes (L z ¼ 0.7-4.17 nm), using molecular dynamics simulations with various graphene-water interatomic potentials (Simple Point Charge (SPC/E) and TIP3P water models). It is found that the water self-diffusivity nearly linearly decreases as the graphene-water interatomic potential energy increases at a given nanogap size. It also decreases as the graphene nanogap size decreases down to L z ¼ 1.34 nm; however, it shows the peak water self-diffusivity at L z ¼ 0.8 nm and then continues to decrease. The peak water self-diffusivity is related to the significant change of the overlapping surface force, and associated, nonlinear local water density distribution. The in-plane water selfdiffusivity is higher up to nearly an order of magnitude than that of the out-of-plane due to the geometrical confinement effect by the graphene nanogap. The obtained results provide a roadmap to fundamentally understand the water transport properties in the graphene geometries and surface interactions.

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Section: -4supporting

confidence: 87%

“…The bulk water self-diffusivities and error bars are also shown. Other MDS results are also shown 34,74. 194302-5 M. Moulod and G. Hwang J. Appl.…”

mentioning

confidence: 79%

Section: -4mentioning

confidence: 99%

Section: -4mentioning

confidence: 99%

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Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations

Moulod

Hwang

2016

Journal of Applied Physics

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“…Moreover, water molecules present in different regions of GO display different behaviors. For example, regions close to the GO surface are isolated, and other regions distant from the GO surface are surrounded by water molecules [6].…”

Section: Introductionmentioning

confidence: 99%

Effects of Solvent Molecules on the Interlayer Spacing of Graphene Oxide

Liu

Zhang

Liu

et al. 2018

Trans. Tianjin Univ.

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Graphene oxide (GO) contains numerous functional groups that facilitate the intercalation of polar solvents. The properties and applications of GO are closely related to its interlayer spacing. We report on the changes in the interlayer spacing of GO after the adsorption of water molecules and the polar organic solvents C 2 H 6 O 2 (EG), C 3 H 7 NO (DMF), C 5 H 9 NO (NMP). Experiments were conducted to investigate the variations in the functional groups and structure of GO after solvent adsorption, and they play a vital role in modeling and verifying the results of molecular dynamics simulation. The most stable GO structures are obtained through molecular dynamics simulation. The expansion of the interlayer spacing of GO after the adsorption of monolayer solvent molecules corresponds to the minimum three-dimensional size of the solvent molecules. The spatial arrangement of solvent molecules also contributes to the changes in interlayer spacing. Most adsorbed molecules are oriented parallel to the carbon plane of GO. However, as additional molecules are adsorbed into the interlaminations of GO, the adsorbed molecules are oriented perpendicular to the carbon plane of GO, and a large space forms between two GO interlayers. In addition, the role of large molecules in increasing interlayer spacing becomes more crucial than that of water molecules in the adsorption of binary solvent systems by GO.

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The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity

Weinberger

Zysk

Hartmann

et al. 2022

Adv Materials Inter

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Comparative study on confinement effects of graphene and graphene oxide on structure and dynamics of water

Abstract: A snapshot of the formation of hydrogen bond between water molecules and the hydroxyl groups of the graphene oxide. Red, blue, and green colors correspond to oxygen, hydrogen, and carbon atoms, respectively. Dashed line show the hydrogen bond.

Cited by 36 publications

References 45 publications

Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations

Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations

Effects of Solvent Molecules on the Interlayer Spacing of Graphene Oxide

The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity

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