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Phase Field Simulations of Wetting Based on Molecular Simulations

Diewald, Felix ; Heier, Michaela ; Lautenschläger, Martin ; Kuhn, Charlotte ; Langenbach, Kai ; Hasse, Hans ; Müller, Ralf (2021)
Phase Field Simulations of Wetting Based on Molecular Simulations.
In: PAMM — Proceedings in Applied Mathematics and Mechanics, 20 (1)
doi: 10.1002/pamm.202000035
Article, Bibliographie

Abstract

Manufacturing techniques that can produce surfaces with a defined microstructure are in the focus of current research efforts. The ability to manufacture such surfaces gives rise to the need for numerical models that can predict the wetting properties of a given microstructure and can help to optimize these surfaces with respect to certain wetting properties. The present phase field (PF) model for wetting is linked to molecular dynamics (MD) simulations by the usage of the MD based perturbed Lennard-Jones truncated and shifted (PeTS) equation of state as well as a MD based viscosity correlation. The lower computational effort of the PF simulations compared to MD simulations enables the model to simulate wetting scenarios on the microscale.

Item Type: Article
Erschienen: 2021
Creators: Diewald, Felix ; Heier, Michaela ; Lautenschläger, Martin ; Kuhn, Charlotte ; Langenbach, Kai ; Hasse, Hans ; Müller, Ralf
Type of entry: Bibliographie
Title: Phase Field Simulations of Wetting Based on Molecular Simulations
Language: English
Date: 25 January 2021
Publisher: Wiley
Journal or Publication Title: PAMM — Proceedings in Applied Mathematics and Mechanics
Volume of the journal: 20
Issue Number: 1
DOI: 10.1002/pamm.202000035
URL / URN: https://onlinelibrary.wiley.com/doi/abs/10.1002/pamm.2020000...
Abstract:

Manufacturing techniques that can produce surfaces with a defined microstructure are in the focus of current research efforts. The ability to manufacture such surfaces gives rise to the need for numerical models that can predict the wetting properties of a given microstructure and can help to optimize these surfaces with respect to certain wetting properties. The present phase field (PF) model for wetting is linked to molecular dynamics (MD) simulations by the usage of the MD based perturbed Lennard-Jones truncated and shifted (PeTS) equation of state as well as a MD based viscosity correlation. The lower computational effort of the PF simulations compared to MD simulations enables the model to simulate wetting scenarios on the microscale.

Additional Information:

Artikel-ID: e202000035

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 09:00
Last Modified: 05 May 2022 05:46
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