Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Zheng:2020:10.3390/en13112770,
author = {Zheng, L and Rucker, M and Bultreys, T and Georgiadis, A and Mooijer, M and Bresme, F and Trusler, J and Muller, E},
doi = {10.3390/en13112770},
journal = {Energies},
title = {Surrogate models for studying the wettability of nanoscale natural rough surfaces using molecular dynamics},
url = {http://dx.doi.org/10.3390/en13112770},
volume = {13},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Zheng,L
AU  - Rucker,M
AU  - Bultreys,T
AU  - Georgiadis,A
AU  - Mooijer,M
AU  - Bresme,F
AU  - Trusler,J
AU  - Muller,E
DO  - 10.3390/en13112770
PY  - 2020///
SN  - 1996-1073
TI  - Surrogate models for studying the wettability of nanoscale natural rough surfaces using molecular dynamics
T2  - Energies
UR  - http://dx.doi.org/10.3390/en13112770
UR  - http://hdl.handle.net/10044/1/80722
VL  - 13
ER  -
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