A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics

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Title: A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics
Authors: Smith, ER
Müller, EA
Craster, RV
Matar, OK
Item Type: Journal Article
Abstract: Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.
Issue Date: 9-Nov-2016
Date of Acceptance: 8-Nov-2016
ISSN: 1744-6848
Publisher: Royal Society of Chemistry
Start Page: 9604
End Page: 9615
Journal / Book Title: Soft Matter
Volume: 12
Issue: 48
Copyright Statement: © 2016 Royal Society of Chemistry
Keywords: Chemical Physics
03 Chemical Sciences
09 Engineering
02 Physical Sciences
Publication Status: Published
Conference Place: England
Appears in Collections:Faculty of Engineering
Chemical Engineering
Applied Mathematics and Mathematical Physics
Faculty of Natural Sciences

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