Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles

Thomas, Anish; Priezjev, Nikolai V.

doi:10.1016/j.commatsci.2020.109872

Cited by 7 publications

(9 citation statements)

References 35 publications

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“…The final snapshot is shown in Figure a, where vapor particles were ignored for clarity. A fourth-order polynomial fit was carried out to compute the static contact angles as in previous work . As can be seen in Figure b, pure solvent droplets and dilute polymer solution droplets with different polymer–substrate interactions display a similar static state with contact angle θ ≈ 144°.…”

Section: Resultsmentioning

confidence: 99%

“…The radial density distributions of droplets for polymer solution and pure solvent are shown in Figure . The droplet radius is determined at the position where the density is equal to half that in the center of the droplet . It can be seen that the two droplets have nearly the same density distribution with ρ l = 0.8 and radius R = 16.5.…”

Section: Resultsmentioning

confidence: 99%

“…In the Z direction, the solid substrate (type-2) with the number density ρ w = 0.8 is modeled by three (100) layers of the face-centered cubic (fcc) lattice. The LJ potential between solid particles is ignored to reduce computational cost, and only the harmonic spring potential with the spring stiffness κ 1 = 1200 is applied for solid particles to allow them to oscillate about their equilibrium lattice positions. , The mass of the solid particles is set to m w = 10 in the following simulation . Moreover, a virtual wall modeled by a harmonic spring potential U sp2 = κ 2 ( r – r c ) 2 with spring constant κ 2 = 500 is positioned at the top of the box to prevent liquid and vapor particles from leaving the top boundary and re-entering through the bottom substrate.…”

Section: Methodsmentioning

confidence: 99%

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Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate

et al. 2021

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Controlling droplet deposition with a minute amount of polymer additives is of profound practical importance in a wild range of applications. Previous work ascribed the relevant mechanisms to extensional viscosity, normal stress, wetting properties, etc., but the mechanism remains controversial. In this paper, we employ molecular dynamics simulations systematically for the first time to investigate the origin of rebound suppression for dilute polymer solution droplets on a flat superhydrophobic substrate. The results demonstrate that polymer−substrate interactions and impact velocities dominate the antirebound phenomenon. For low impact velocities, the dynamic characteristics of droplets are insensitive to polymer additives. However, large impact velocities will enhance the stretch behavior of polymer chains and make the chains closer to the substrate, increasing the probability of polymer molecules contacting the bottom substrate. With the cooperation of strong polymer−substrate interactions, polymer molecules can be absorbed easily by the bottom substrate, resisting the retraction process and leading to the onset of the antirebound behavior.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate

et al. 2021

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“…A true superamphiphobic surface should rapidly repel liquid without causing any significant distortion to the liquid droplet's bead-like shape [90]. In the Wenzel state the liquid droplet penetrates the grooves of the surface and adheres to them, causing measurable distortion to the droplet's shape and making it difficult to roll off upon tilting [91]. This change in droplet's shape upon tilting gives rise to advancing and receding angles as shown in Figure 5.…”

Section: Tilt Angle Measurementmentioning

confidence: 99%

Realizing surface amphiphobicity using 3D printing techniques: A critical move towards manufacturing low-cost reentrant geometries

Shams

Basit

Khan

et al. 2021

Additive Manufacturing

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“…17 On the other hand, model studies incorporating molecular dynamics provide useful information for droplet interfacial adhesion over hydrophobic surfaces. 18 The droplet contact angle, surface morphology, and droplet size remain important for droplet mobility, and molecular dynamic modeling reveals that surface structures similar to gecko feet skin and lotus leaves appear to be more hydrophobic than other textured surfaces. 19 The model and experimental studies are further extended to include droplet motion over hydrophobic surfaces besides interfacial adhesion.…”

Section: ■ Introductionmentioning

confidence: 99%

Droplet Rolling Dynamics over a Hydrophobic Surface with a Minute Width Channel

et al. 2021

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Unidirectional and stabilize droplet rolling over hydrophobic surfaces is critical for self-cleaning applications of large areas. Introducing minute size channels on hydrophobic surfaces in the droplet rolling direction can minimize droplet wobbling and enables unidirectional rolling. The droplet rolling behavior over an inclined hydrophobic surface having a minute size channel is investigated. The flow field developed inside the droplet fluid is numerically simulated in a three-dimensional domain pertinent to experimental conditions. Experiments are carried out using a high-speed facility to monitor and evaluate droplet motion over channeled and flat hydrophobic surfaces. The findings revealed that predictions of the droplet translational velocity and those obtained from the experiments are in good agreement. The presence of a minute channel on the hydrophobic surface gives rise to droplet fluid inflection into the minute channel, which in turn modifies the center of mass of the droplet during rolling. This lowers the droplet wobbling height and enables the droplet to roll unidirectionally along the channel length. Enlarging the channel width on the hydrophobic surface increases droplet kinetic energy dissipation while reducing the droplet rolling speed. The complex flow structures formed in the droplet fluid modifies the pressure along the droplet centerline; however, the droplet fluid pressure remains almost the same order as the Laplace pressure in the upper region of a rolling droplet over the channeled hydrophobic surface.

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Molecular dynamics simulation study of a polymer droplet transport over an array of spherical nanoparticles

Cited by 7 publications

References 35 publications

Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate

Origin of Rebound Suppression for Dilute Polymer Solution Droplets on Superhydrophobic Substrate

Realizing surface amphiphobicity using 3D printing techniques: A critical move towards manufacturing low-cost reentrant geometries

Droplet Rolling Dynamics over a Hydrophobic Surface with a Minute Width Channel

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