Liu, H, Zhang, J, Capobianchi, P et al. (3 more authors) (2021) A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics. Physics of Fluids, 33 (6). 062004. ISSN 1070-6631
Abstract
Molecular dynamics (MD) and volume of fluid (VOF) are powerful methods for the simulation of dynamic wetting at the nanoscale and macroscale, respectively, but the massive computational cost of MD and the sensitivity and uncertainty of boundary conditions in VOF limit their applications to other scales. In this work, we propose a multiscale simulation strategy by enhancing VOF simulations using self-consistent boundary conditions derived from MD. Specifically, the boundary conditions include a particular slip model based on the molecular kinetic theory for the three-phase contact line to account for the interfacial molecular physics, the classical Navier slip model for the remaining part of the liquid–solid interface, and a new source term supplemented to the momentum equation in VOF to replace the convectional dynamic contact angle model. Each slip model has been calibrated by the MD simulations. The simulation results demonstrate that with these new boundary conditions, the enhanced VOF simulations can provide consistent predictions with full MD simulations for the dynamic wetting of nanodroplets on both smooth and pillared surfaces, and its performance is better than those with other VOF models, especially for the pinning–depinning phenomenon. This multiscale simulation strategy is also proved to be capable of simulating dynamic wetting above the nanoscale, where the pure MD simulations are inaccessible due to the computational cost.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Hanyi Liu (刘涵毅 ), Jun Zhang (张俊 ), Paolo Capobianchi, Matthew K. Borg, Yonghao Zhang (张勇豪 ), and Dongsheng Wen (文东升 ) , "A multiscale volume of fluid method with self-consistent boundary conditions derived from molecular dynamics", Physics of Fluids 33, 062004 (2021) and may be found at https://doi.org/10.1063/5.0053347. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 22 Feb 2022 16:29 |
Last Modified: | 22 Feb 2022 16:29 |
Status: | Published |
Publisher: | AIP Publishing |
Identification Number: | 10.1063/5.0053347 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:183647 |