Surrogate models for studying the wettability of nanoscale natural rough surfaces using molecular dynamics
| Autor: | Lingru Zheng, Tom Bultreys, Miranda Mooijer-van den Heuvel, Erich A. Müller, Fernando Bresme, J. P. Martin Trusler, Apostolos Georgiadis, M. Rücker |
|---|---|
| Přispěvatelé: | Shell Global Solutions International BV |
| Rok vydání: | 2020 |
| Předmět: |
wettability
natural roughness molecular dynamics contact angle coarse grain CONTACT-ANGLE ADSORPTION Control and Optimization Materials science General Computer Science FABRICATION Energy Engineering and Power Technology 02 engineering and technology Surface finish 010402 general chemistry Curvature 01 natural sciences lcsh:Technology 09 Engineering MECHANISMS CARBON Contact angle Molecular dynamics Surrogate model Surface roughness WATER Electrical and Electronic Engineering Engineering (miscellaneous) 02 Physical Sciences Renewable Energy Sustainability and the Environment lcsh:T Mechanics 021001 nanoscience & nanotechnology OIL 0104 chemical sciences Wavelength Earth and Environmental Sciences SIMULATION FORCE-FIELD WET Wetting 0210 nano-technology Energy (miscellaneous) |
| Zdroj: | Energies, Vol 13, Iss 2770, p 2770 (2020) ENERGIES Energies; Volume 13; Issue 11; Pages: 2770 |
| ISSN: | 1996-1073 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|