Surrogate Models for Studying the Wettability of Nanoscale Natural Rough Surfaces Using Molecular Dynamics

Lingru Zheng, Maja Rücker, Tom Bultreys, Apostolos Georgiadis, Miranda M. Mooijer- van den Heuvel, Fernando Bresme, J. P. Martin Trusler and Erich A. Müller
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Lingru Zheng: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK
Maja Rücker: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK
Tom Bultreys: ProGRess/UGCT, Department of Geology, Ghent University, 9000 Ghent, Belgium
Apostolos Georgiadis: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK
Miranda M. Mooijer- van den Heuvel: Shell Global Solutions International B.V., 1031 HW Amsterdam, The Netherlands
Fernando Bresme: Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London W12 0BZ, UK
J. P. Martin Trusler: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK
Erich A. Müller: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK

Energies, 2020, vol. 13, issue 11, 1-19

Abstract: A molecular modeling methodology is presented to analyze the wetting behavior of natural surfaces exhibiting roughness at the nanoscale. Using atomic force microscopy, the surface topology of a Ketton carbonate is measured with a nanometer resolution, and a mapped model is constructed with the aid of coarse-grained beads. A surrogate model is presented in which surfaces are represented by two-dimensional sinusoidal functions defined by both an amplitude and a wavelength. The wetting of the reconstructed surface by a fluid, obtained through equilibrium molecular dynamics simulations, is compared to that observed by the different realizations of the surrogate model. A least-squares fitting method is implemented to identify the apparent static contact angle, and the droplet curvature, relative to the effective plane of the solid surface. The apparent contact angle and curvature of the droplet are then used as wetting metrics. The nanoscale contact angle is seen to vary significantly with the surface roughness. In the particular case studied, a variation of over 65° is observed between the contact angle on a flat surface and on a highly spiked (Cassie–Baxter) limit. This work proposes a strategy for systematically studying the influence of nanoscale topography and, eventually, chemical heterogeneity on the wettability of surfaces.

Keywords: wettability; natural roughness; molecular dynamics; contact angle; coarse grain (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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