Evaluation of the contact angle from molecular simulations
An alternative method for determination of the contact angle of droplets at a solid underlay from molecular simulations is proposed. The method is based on a recently developed general method of identification the surface molecules of a molecular system with the interface of an arbitrary shape and on a subsequent parametrisation of the surface of the droplet by a smooth function. The method has been verified first by considering two artificial systems with the exactly known contact angles and then by comparison with literature data for two realistic systems.
Publisher URL: http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1359744
DOI: 10.1080/08927022.2017.1359744
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