Evaluation of the contact angle from molecular simulations

Abstract

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.

Keywords:

• Contact angle
• Delaunay triangulation
• surface molecules
• argon droplet
• molecular simulations

Acknowledgements

Access to computing and storage facilities owned by parties and projects contributing to the National Grid Infrastructure MetaCentrum, provided under the programme ‘Projects of Large Research, Development, and Innovations Infrastructures’ (CESNET LM2015042), is greatly appreciated.

Notes

No potential conflict of interest was reported by the authors.

Additional information

Funding

This research was supported by the Czech Science Foundation [project number 15-19542S]; the Internal Grant Agency of Jan Evangelista Purkyně University in Ústí nad Labem [grant number 53223 15 0013 01].