Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation

ABSTRACT

Recently, many works have been focused on the wetting properties of water on hexagonal boron nitride (hBN) monolayers given their potential application as reverse osmosis membrane in desalination processes. Among interfacial properties contact angle and surface tension are probably the most studied. In this work, we investigated the computational procedures such as electrostatics interactions calculation, the cutoff and the force field effects on the modelling of water nanodroplet on hBN monolayer to provide the cheapest route in terms of computational time. Surface tension of solid–liquid (${\gamma }_{\mathrm{SL}}$) and solid–vapour (${\gamma }_{\mathrm{SV}})$ interfaces, the Young's contact angle and the line tension were also managed by combining the direct calculation and the Young–Dupré equation. For the first time ${\gamma }_{\mathrm{SV}}$ was evaluated whereas a negative line tension of order of magnitude of 10⁻¹⁵ N was calculated in fair agreement with the theoretical works.

KEYWORDS:

• Contact angle
• water
• molecular simulation

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

We acknowledge the financial support from the CNRS program PICS Waterloo.