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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.
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Škvára et al. (2017) studied this question.
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