FINITE-SIZE EFFECTS ON DRYING AND WETTING TRANSITIONS IN A MOLECULAR-DYNAMICS SIMULATION

We report on finite-size effects in molecular dynamics simulations of the drying and wetting transitions in Lennard-Jones systems. These effects could be the reason for the incompatibility of previous, conflicting results on the nature of the drying of a substrate by a fluid. We indeed observe a crossover from a quasi-first-order to a continuous-like transition with increasing substrate area. We point out that the customary analysis based on the contact angle has disadvantages for a detailed study of the transition, which are absent in the study of the total substrate-fluid surface free energy. Furthermore, we introduce histogram techniques to this problem. © 1995 American Institute of Physics.