Molecular Dynamics Simulations of the Influence of Drop Size and Surface Potential on the Contact Angle of Ionic-Liquid Droplets

Burt, Ryan; Birkett, Greg; Salanne, Mathieu; Xin, Zhao

doi:10.1021/acs.jpcc.6b04696

Cited by 61 publications

(39 citation statements)

References 57 publications

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“…Here, we characterize the dewetting thermodynamics of IL [EMIM] [BF 4 ] in nanoscale confinement between model solvophobic surfaces, whose interactions with the IL are chosen to yield a contact angle of approximately 140 • . 63 We find that enhanced density fluctuations at the surface of solvophobic plates can reduce free energy barriers, similar to previous investigations involving water. Our findings additionally suggest that confinement-induced changes in interfacial structure can significantly impact the free energy barrier to capillary evaporation.…”

Section: Introductionsupporting

confidence: 89%

“…(2)]. 63,[80][81][82] We conclude by noting that small changes in the flexibility of confining plates, not included here, can significantly impact the thermodynamics and kinetics of capillary evaporation 60 and can be used to further tune solvophobic effects in IL-based systems.…”

Section: Discussionmentioning

confidence: 99%

“…58 Contrary to this, Burt et al used coarse-grained models to suggest that [EMIM][BF 4 ] completely wets graphene sheets. 63 It was further demonstrated there that modified pseudographene surfaces, with a Lennard-Jones (LJ) well-depth ( ) of 0.15 kJ/mol (smaller than the 0.23 kJ/mol for graphene), have IL contact angles of ≈40 • . 63 Interestingly, on further reduction of , the contact angle gradually increases up to ≈146 • , 63 illustrating that the general solvophobicity of the model graphenelike surfaces can be tuned through their interactions with the ILs.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement

Shrivastav

Remsing

Kashyap

2018

The Journal of Chemical Physics

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Solvent density fluctuations play a crucial role in liquid-vapor transitions in solvophobic confinement and can also be important for understanding solvation of polar and apolar solutes. In the case of ionic liquids (ILs), density fluctuations can be used to understand important processes in the context of nanoscale aggregation and colloidal self-assemblies. In this article, we explore the nature of density fluctuations associated with capillary evaporation of the IL 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF 4 ]) in the confined region of model solvophobic nanoscale sheets by using molecular dynamics simulations combined with non-Boltzmann sampling techniques. We demonstrate that density fluctuations of the confined IL play an important role in capillary evaporation, suggesting analogies to dewetting transitions involving water. Significant changes in the interfacial structure of the IL are also detailed and suggested to underlie a non-classical (non-parabolic) dependence of the free energy barrier to evaporation on the degree of confinement. Published by AIP Publishing. https://doi.

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Section: Introductionsupporting

confidence: 89%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement

Shrivastav

Remsing

Kashyap

2018

The Journal of Chemical Physics

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“…The low forces in non-contact techniques are especially useful for liquid surfaces. AFM has for example been used to determine the contact angle of nano-sized IL droplets on a silicon wafer [22], to investigate liquid interfaces [23], and to elucidate the hydrodynamics in boundary layers around micro-and nanofibers [24]. The absence of neutral molecules, and the nanoscale, are great stimuli for theoretical approaches and for simulations.…”

Section: Introductionmentioning

confidence: 99%

Nanoscale wetting of viruses by ionic liquids

Alonso

Ondarçuhu

Parrens

et al. 2019

Journal of Molecular Liquids

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One of the most important effects of water on earth is that surfaces in air adsorb small amounts of water, usually in the form of a thin film. Real surfaces, especially the rather soft biomolecular surfaces, are covered by highly curved micro-and nanostructures, which induce more complex wetting geometries, such as films, droplets, and filaments. This effect, though ubiquitous, has not yet been investigated on the nanoscale. We have approached the situation by combining a soft proteinous surface, made up from very resilient tubular plant viruses, with ionic liquids. Their low vapor pressure allowed us to observe nanoscale wetting patterns at very high spatial resolution with AFM (atomic force microscopy), SEM (scanning electron microscopy) and STEM (scanning transmission electron microscopy). We found droplets, filaments and layers, with meniscus diameters down to below 10 nm. All geometries are comparable with results obtained on the microscale, and with standard macroscale wetting models.

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“…Results show that contact angle hysteresis increases with increasing the surface roughness and degree of wetting. Burt et al [21] studied the e ect of drop size and surface interaction on the contact angle of ionic-liquid droplets by molecular dynamics simulations. Their study revealed that there was no change in contact angle with drop size at low interaction potential.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of Sessile and Pendant Droplets Shape on Inclined and Curved Surfaces

et al. 2018

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Abstract. In this study, shapes of water droplets with di erent sizes on various inclined smooth surfaces are simulated numerically, and advancing and receding contact angles are determined using the molecular dynamics approach. Experimental measurements are also carried out to validate the numerical predictions of droplets' shape on inclined surfaces. Based on the veri ed code, shapes of water droplets with di erent sizes around smooth circular cylinders with various diameters are simulated. Furthermore, advancing and receding contact angles along with the hysteresis values of the sessile and pendant droplets with various sizes around the cylinders are evaluated. Finally, based on the numerical results, two correlations are developed to predict advancing and receding contact angles of droplets on the circular cylinders. According to the results, maximum advancing and minimum receding angles take place on both sides of the cylinder on a horizontal line passing through the cylinder center. As a result, contact angle hysteresis reaches its maximum value in these two positions. In addition, advancing and receding angles have the same values on the top and bottom of the cylinder. Moreover, droplet size and cylinder diameter have minor e ect, while drop position has major e ect on the shape of droplets over the cylinder.

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Molecular Dynamics Simulations of the Influence of Drop Size and Surface Potential on the Contact Angle of Ionic-Liquid Droplets

Cited by 61 publications

References 57 publications

Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement

Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement

Nanoscale wetting of viruses by ionic liquids

Molecular Dynamics Simulations of Sessile and Pendant Droplets Shape on Inclined and Curved Surfaces

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