Molecular dynamics simulation of the contact angle of liquids on solid surfaces

摘要

In this work, Lennard-Jones liquid and water droplets are simulated adjacent to a solid surface using molecular dynamics. The contact angle is obtained by using direct simulation. The particle-particle particle-mesh method [B. Shi, S. Sinha, and V. K. Dhir, J. Phys. Chem. 124, 204715 (2006)] for long range force correction is used in the simulation. The contact angle is studied as a function of system temperature and the solid/fluid interaction potential. It is shown that the contact angle decreases with increasing system temperature and increases when the potential decreases. At high system temperature (pressure), the contact angle drops to zero. The predictions are compared with data from experiments and a reasonable agreement is found.