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Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient

Diewald, Felix ; Lautenschlaeger, Martin P. ; Stephan, Simon ; Langenbach, Kai ; Kuhn, Charlotte ; Seckler, Steffen ; Bungartz, Hans-Joachim ; Hasse, Hans ; Müller, Ralf (2020)
Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient.
In: Computer Methods in Applied Mechanics and Engineering, 361
doi: 10.1016/j.cma.2019.112773
Article, Bibliographie

Abstract

To understand how the motion of a droplet on a surface can be controlled by wettability gradients is interesting in a variety of technical applications. Phase field (PF) models can be used to study such scenarios but their application requires suitable models of the properties of the interacting phases: vapor, liquid, and solid. In this work, the PF simulations are linked to molecular models by using an equation of state as well as a correlation for the viscosity, that are both consistent with results determined by molecular dynamics (MD) simulations. The motion of a nanoscale droplet on a surface with a wettability gradient is studied both by MD simulations and PF simulations and the results are compared. In both methods, the wettability gradient is solely determined by the surface tensions of the liquid–vapor, solid–liquid, and solid–vapor interfaces. Simulations are conducted for two different profiles of the wettability and at two different temperatures. The qualitative and the quantitative behavior such as the shape of the droplet and the velocity of the motion are in good agreement. This validates the PF model for the determination of nanoscale phenomena, and enables an efficient investigation of nanoscale as well as larger scenarios. ⃝c 2019 Elsevier B.V. All rights reserved.

Item Type: Article
Erschienen: 2020
Creators: Diewald, Felix ; Lautenschlaeger, Martin P. ; Stephan, Simon ; Langenbach, Kai ; Kuhn, Charlotte ; Seckler, Steffen ; Bungartz, Hans-Joachim ; Hasse, Hans ; Müller, Ralf
Type of entry: Bibliographie
Title: Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient
Language: English
Date: April 2020
Journal or Publication Title: Computer Methods in Applied Mechanics and Engineering
Volume of the journal: 361
DOI: 10.1016/j.cma.2019.112773
URL / URN: https://linkinghub.elsevier.com/retrieve/pii/S00457825193066...
Abstract:

To understand how the motion of a droplet on a surface can be controlled by wettability gradients is interesting in a variety of technical applications. Phase field (PF) models can be used to study such scenarios but their application requires suitable models of the properties of the interacting phases: vapor, liquid, and solid. In this work, the PF simulations are linked to molecular models by using an equation of state as well as a correlation for the viscosity, that are both consistent with results determined by molecular dynamics (MD) simulations. The motion of a nanoscale droplet on a surface with a wettability gradient is studied both by MD simulations and PF simulations and the results are compared. In both methods, the wettability gradient is solely determined by the surface tensions of the liquid–vapor, solid–liquid, and solid–vapor interfaces. Simulations are conducted for two different profiles of the wettability and at two different temperatures. The qualitative and the quantitative behavior such as the shape of the droplet and the velocity of the motion are in good agreement. This validates the PF model for the determination of nanoscale phenomena, and enables an efficient investigation of nanoscale as well as larger scenarios. ⃝c 2019 Elsevier B.V. All rights reserved.

Identification Number: 112773
Divisions: 13 Department of Civil and Environmental Engineering Sciences
13 Department of Civil and Environmental Engineering Sciences > Mechanics
13 Department of Civil and Environmental Engineering Sciences > Mechanics > Continuum Mechanics
Date Deposited: 04 May 2022 11:23
Last Modified: 04 May 2022 11:23
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