Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models

Jaffe, Richard; Gonnet, Pedro; Werder, T.; Walther, Jens Honoré; Koumoutsakos, Petros

doi:10.1080/08927020310001659124

Cited by 76 publications

(94 citation statements)

References 26 publications

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“…In simultaneous Monte Carlo calculations, interpolation from a series of (NVT) calculations was used to identify densities supporting the original pressure after the introduction of the field. Identical calculations were then repeated in nanosized planar confinements 41 with the wall/water interaction described by the (9-3) integrated Lennard-Jones potential 3,6,42,43 . Our model system has been described in detail elsewhere 16,44,45 .…”

Section: Density Changes Of Bulk and Confined Water Under Electric Fieldmentioning

confidence: 99%

Field-exposed water in a nanopore: liquid or vapour?

Bratko

Daub

Luzar

2008

Phys. Chem. Chem. Phys.

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Field-exposed water behaviour in hydrophobic confinement confirms classical electrostriction in nanoscale channels and nanoporous materials. 2 AbstractWe study the behavior of ambient temperature water under the combined effects of nanoscale confinement and applied electric field. Using molecular simulations we analyze the thermodynamic causes of field-induced expansion at some, and contraction at other conditions. Repulsion among parallel water dipoles and mild weakening of interactions between partially aligned water molecules prove sufficient to destabilize the aqueous liquid phase in isobaric systems in which all water molecules are permanently exposed to a uniform electric field. At the same time, simulations reveal comparatively weak field-induced perturbations of water structure upheld by flexible hydrogen bonding.In open systems with fixed chemical potential, these perturbations do not suffice to offset attraction of water into the field; additional water is typically driven from unperturbed bulk phase to the field-exposed region. In contrast to recent theoretical predictions in the literature, our analysis and simulations confirm that classical electrostriction characterizes usual electrowetting behavior in nanoscale channels and nanoporous materials.

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Section: Density Changes Of Bulk and Confined Water Under Electric Fieldmentioning

confidence: 99%

Field-exposed water in a nanopore: liquid or vapour?

Bratko

Daub

Luzar

2008

Phys. Chem. Chem. Phys.

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“…The SPC/E water model was used to describe the liquid water as this water model has been investigated comprehensibly [31][32][33][34][35] . The parameter for nitrogen gas was the Universal Force Field (UFF) model which was used by Wang et al 19 .…”

Section: Interaction Modelsmentioning

confidence: 99%

Origin of Interfacial Nanoscopic Gaseous Domains and Formation of Dense Gas Layer at Hydrophobic Solid–Water Interface

2013

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Interfacial gas enrichment (IGE) covering the entire area of hydrophobic solid-water interface has recently been detected by atomic force microscopy (AFM) and hypothesized to be responsible for the unexpected stability and anomalous contact angle of gaseous nanobubbles, and the significant change from DLVO to non-DLVO forces. In this paper, we provide further proof of the existence of IGE in the form of a dense gas layer (DGL) by molecular dynamic simulation.Nitrogen gas adsorption at the water-graphite interface is investigated using molecular dynamic simulation at 300 K and 1 atm normal pressure. The results show that a DGL with a density equivalent to a gas at pressure of 500 atm is formed and equilibrated with a normal pressure of 1 atm. By varying the number of gas molecules in the system, we observe several types of dense gas domains: aggregates, cylindrical cap gas domains and DGLs. Spherical cap gas domains form during the simulation but are unstable and always revert to another type of the gas domains.Furthermore, the calculated surface potential of the DGL-water interface, -17.5 mV, is significantly closer to 0 than the surface potential, -65 mV, of normal gas bubble-water interface. This result supports our previously stated hypothesis that the change in surface potential causes the switch from repulsion to attraction for an AFM tip when the graphite surface is covered by an IGE layer. The change in surface potential comes from the structure change of water molecules at the DGL-water interface as compared with the normal gas-water interface. In addition, the contact angle of the cylindrical cap high density nitrogen gas domains is 141degrees. This contact angle is far greater 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 than 85 degrees observed for water on graphite at ambient conditions and much closer to the 150 degrees contact angle observed for nanobubbles in experiments.

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“…6,12 Both MD simulations and experiments have found that the contact angle of water droplet will be insensitive to the graphite structures when the number of graphene layer is no less than three. [13][14][15] More importantly, when more than one graphene sheet is overlaid together, an interlayer orientation mismatch usually cannot be avoided due to an inherently hexagonal honeycomb lattice structure of graphene, 16,17 which is usually referred to as a turbostratic state of graphene layered-structure. This orientation mismatch has led to numerical variations of graphene properties such as electrical structures 18,19 and mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

Wettability of water droplet on misoriented graphene bilayer sructure: A molecular dynamics study

Liu

2015

AIP Advances

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Wettability of water droplet on misoriented graphene bilayer sructure: A molecular dynamics study Graphene continues to attract growing attention with its exceptional physical and mechanical properties, and more than one layer graphene structure with an orientation mismatch is often involved in practice. Using molecular dynamics (MD) simulations, we report the wettability of water droplet on a misoriented graphene bilayer structure. The contact angle of water droplet will change with the interlayer orientation of bilayer graphene structure, and reaches a maximum of 97.97 ± 1.15• at orientation mismatch of 40•

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Water–Carbon Interactions 2: Calibration of Potentials using Contact Angle Data for Different Interaction Models

Cited by 76 publications

References 26 publications

Field-exposed water in a nanopore: liquid or vapour?

Field-exposed water in a nanopore: liquid or vapour?

Origin of Interfacial Nanoscopic Gaseous Domains and Formation of Dense Gas Layer at Hydrophobic Solid–Water Interface

Wettability of water droplet on misoriented graphene bilayer sructure: A molecular dynamics study

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