Evaluation of the Contact Angle from Molecular Simulations.

0484254 - ÚCHP 2018 RIV GB eng J - Journal Article
Škvára, J. - Škvor, J. - Nezbeda, Ivo
Evaluation of the Contact Angle from Molecular Simulations.
Molecular Simulation. Roč. 44, č. 3 (2018), s. 190-199. ISSN 0892-7022. E-ISSN 1029-0435
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : contact angle * argon droplet * surface molecules
OECD category: Physical chemistry
Impact factor: 1.782, year: 2018

An alternativemethod 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.
Permanent Link: http://hdl.handle.net/11104/0279386