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Issue 48, 2016
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A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics

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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.

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

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Publication details

The article was received on 26 Aug 2016, accepted on 08 Nov 2016 and first published on 09 Nov 2016


Article type: Paper
DOI: 10.1039/C6SM01980C
Citation: Soft Matter, 2016,12, 9604-9615
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    A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics

    E. R. Smith, E. A. Müller, R. V. Craster and O. K. Matar, Soft Matter, 2016, 12, 9604
    DOI: 10.1039/C6SM01980C

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