Altmetric

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

File Description SizeFormat 
rsc_art.pdfAccepted version3.95 MBAdobe PDFView/Open
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
URI: http://hdl.handle.net/10044/1/43099
DOI: http://dx.doi.org/10.1039/c6sm01980c
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
Mathematics
Chemical Engineering
Applied Mathematics and Mathematical Physics
Faculty of Natural Sciences



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Creative Commonsx