A new method for investigating the surface tension from molecular dynamics simulations applied to liquid droplets

A new method for investigating surface tension, using molecular dynamics simulations, is proposed. The method uses the inter-particle forces to characterise the surface region. The average particle energy in this region is then employed to evaluate the surface tension. The main advantage of the proposed method is its applicability to any surface geometry and multi-component systems. For the purpose of illustration, and in view of its practical importance, the model is then applied to spherical droplets. The droplets contain 500, 1000, 2000 and 4000 particles respectively, acting under the influence of a Lennard-Jones pair potential. The effects of temperature and droplet size on the surface tension are investigated. Finally, the calculations are compared with experimental and theoretical results in the literature.