An Efficient Algorithm for Contact Angle Estimation in Molecular Dynamics Simulations

It is important to find contact angle for a liquid to understand its wetting properties, capillarity and surface interaction energy with a surface. The estimation of contact angle from Non Equilibrium Molecular Dynamics (NEMD), where we need to track the changes in contact angle over a period of time is challenging compared to the estimation from a single image from an experimental measurement. Often such molecular simulations involve finite number of molecules above some metallic or non-metallic substrates and coupled to a thermostat. The identification of profile of the droplet formed during this time will be difficult and computationally expensive to process as an image. In this paper a new algorithm is explained which can efficiently calculate time dependent contact angle from a NEMD simulation just by processing the molecular coordinates. The algorithm implements many simple yet accurate mathematical methods available, especially to remove the vapor molecules and noise data and thereby calculating the contact angle with more accuracy. To further demonstrate the capability of the algorithm a simulation study has been reported which compares the contact angle influence with different thermostats in the Molecular Dynamics (MD) simulation of water over platinum surface.