Wetting behavior of spherical nanoparticles at a vapor–liquid interface: a density functional theory study

Abstract

The wetting behavior of spherical nanoparticles at a vapor–liquid interface is investigated by using density functional theory, and the line tension calculation method is modified by analyzing the total energy of the vapor–liquid–particle equilibrium. Compared with the direct measurement data from simulation, the results reveal that the thermodynamically consistent Young's equation for planar interfaces is still applicable for high curvature surfaces in predicting a wide range of contact angles. The effect of the line tension on the contact angle is further explored, showing that the contact angles given by the original and modified Young's equations are nearly the same within the region of 60° < θ < 120°. Whereas the effect is considerable when the contact angle deviates from the region. The wetting property of nanoparticles in terms of the fluid–particle interaction strength, particle size, and temperature is also discussed. It is found that, for a certain particle, a moderate fluid–particle interaction strength would keep the particle stable at the interface in a wide temperature range.