Wetting at the nanoscale: A molecular dynamics study

Khalkhali, Mohammad; Kazemi, Nasser; Zhang, Hao; Liu, Qingxia

doi:10.1063/1.4978497

Cited by 72 publications

(67 citation statements)

References 52 publications

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“…It has been stated previously that the droplet size impacts the contact angle [68]. For systems similar to the one investigated here, it has been found that increasing droplet sizes results in narrower contact angle distributions [64]. Furthermore, fluctuations in the droplet shape decreases for larger droplets.…”

Section: Discussionsupporting

confidence: 70%

“…For the system with the original energy well depth ε 0 , the water contact angle is calculated to be 73.49 ± 3.44 • . The contact angle of graphite and graphene has been studied by atomistic simulations previously, with reported contact angles ranging from 83 • for graphite [64] to a predicted 90-95 • for graphene [65]. Although the contact angles obtained in this study are below these values, the studies in literature used the SPC/E forcefield, which may give different contact angle values.…”

Section: Simulation Detailsmentioning

confidence: 81%

“…The water contact angle was calculated by applying the algorithm presented by Khalkhali et al [64]. This algorithm calculates the contact angle along the contact line and provides an angular distribution, which is useful for a more thorough analysis of the droplet.…”

Section: Simulation Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Rønneberg

Xiao

et al. 2020

Coatings

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Surfaces with low ice adhesion represent a promising strategy to achieve passive anti-icing performance. However, as a successful and robust low ice adhesion surface must be tested under realistic conditions at low temperatures and for several types of ice, the initial screening of potential low ice adhesion surfaces requires large resources. A theoretical relation between ice adhesion and water wettability in the form of water contact angle exists, but there is disagreement on whether this relation holds for experiments. In this study, we utilised molecular dynamics simulations to examine the fundamental relations between ice adhesion and water contact angle on an ideal graphene surface. The results show a significant correlation according to the theoretic predictions, indicating that the theoretical relation holds for the ice and water when discarding surface material deformations and other experimental factors. The reproduction of the thermodynamic theory at the nanoscale is important due to the gap between experimental observations and theoretical models. The results in this study represent a step forward towards understanding the fundamental mechanisms of water–solid and ice–solid interactions, and the relationship between them.

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Section: Discussionsupporting

confidence: 70%

Section: Simulation Detailsmentioning

confidence: 81%

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Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Rønneberg

Xiao

et al. 2020

Coatings

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“…Other applications of the Helfrich expansion include elastic properties of biological membranes, 15,29 highly curved films, 16 and wetting at the nanoscale. 30,31 Previous literature has dealt almost exclusively with one-component droplets; in reality, however, most interfaces contain several components. This paper deals with the curvature dependence of the surface tension for multicomponent fluids, which is conceptually more complicated.…”

Section: Introductionmentioning

confidence: 99%

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Aasen

Blokhuis

Wilhelmsen

2018

The Journal of Chemical Physics

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The curvature dependence of the surface tension can be described by the Tolman length (first-order correction) and the rigidity constants (second-order corrections) through the Helfrich expansion. We present and explain the general theory for this dependence for multicomponent fluids and calculate the Tolman length and rigidity constants for a hexane-heptane mixture by use of square gradient theory. We show that the Tolman length of multicomponent fluids is independent of the choice of dividing surface and present simple formulae that capture the change in the rigidity constants for different choices of dividing surface. For multicomponent fluids, the Tolman length, the rigidity constants, and the accuracy of the Helfrich expansion depend on the choice of path in composition and pressure space along which droplets and bubbles are considered. For the hexane-heptane mixture, we find that the most accurate choice of path is the direction of constant liquid-phase composition. For this path, the Tolman length and rigidity constants are nearly linear in the mole fraction of the liquid phase, and the Helfrich expansion represents the surface tension of hexane-heptane droplets and bubbles within 0.1% down to radii of 3 nm. The presented framework is applicable to a wide range of fluid mixtures and can be used to accurately represent the surface tension of nanoscopic bubbles and droplets.

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“…It is found that the driving pressure is needed to be increased to around 3.5 times in order to reach just nearly 20%. Normally, high velocity and high driving pressure can be used to prevent nozzle clogging but it is not effective in this case because wetting behavior at nanoscale . Thus, the chemical effect of surfactant is superior to the mechanical effect on deposit reduction because only 1% of surfactant can reach 60% as previously discussed in Figure .…”

Section: Resultsmentioning

confidence: 99%

Numerical study of surface agglomeration of ultraviolet‐polymeric ink and its control during 3D nano‐inkjet printing process

Aphinyan

Ang

Yeo

et al. 2018

J Polym Sci B Polym Phys

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There is a pressing need in very small scale three‐dimensional (3D) inkjet printing to control and reduce agglomeration, as agglomeration often leads to nozzle clogging. While agglomeration within ultraviolet ink has been studied, there has been, to our knowledge, no extensive studies conducted for surface agglomeration of the ink on nozzle's wall. This numerical study therefore focuses on investigating if surfactants can effectively control surface agglomeration during nanodroplet formation. Many‐body dissipative particle dynamics is the numerical method of choice here. We found that small amount of surfactant of about 1 wt % is sufficient to effectively reduce ink deposition on the nozzle's wall. However, by using the properties of a commercially available surfactant, sodium dodecyl sulfate, it was found that the maximum reduction achieved by its addition is only 60%. Thus, further physical or chemical deagglomeration techniques are required, and we show that by considering these other techniques, reduction of surface agglomeration to nearly 92% can be achieved. Finally, we found that adding surfactants has the additional benefit of improving total kinetic energy of the ink compositions, lowering possibility of agglomerations within the ink. It also raises the nanodroplet velocity while reducing nanodroplet breakup time, which can help speed up the process of 3D printing process. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018, 56, 1615–1624

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Wetting at the nanoscale: A molecular dynamics study

Cited by 72 publications

References 52 publications

Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Nanoscale Correlations of Ice Adhesion Strength and Water Contact Angle

Tolman lengths and rigidity constants of multicomponent fluids: Fundamental theory and numerical examples

Numerical study of surface agglomeration of ultraviolet‐polymeric ink and its control during 3D nano‐inkjet printing process

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