New computational method for calculating of water droplet–clay contact angles: Based on molecular dynamics

The measurement of the water contact angle (θ) on the surface of clay minerals poses a significant challenge due to their microscopic particle sizes ranging from micrometers to nanometers and their extensive specific surface areas. We introduce an advanced computational framework based on molecular dynamics simulations. This framework leverages the coordination number (CN) differences of the water molecules and effectively eliminates the gaseous water molecules in the droplet equilibrium system. Additionally, our framework uses an alpha-shaped probe ball to accurately determine the three-dimensional (3D) coordinates of the droplet interface and utilizes a feed-forward neural network (FFNN) to optimize the objective function of the 3D-interface; this ensures highly accurate characterization of the interface contour and an accurate computation of θ. Our approach exhibits outstanding performance in typical clay mineral surface-water wetting systems; it significantly overcomes the limitations of the transformed cylindrical coordinate system algorithm and accurately captures the wettability variations under complex environmental conditions. This new θ computational framework provides crucial assistance for the in-depth exploration of the wettability characteristics of clay minerals in complex environments. •A novel computational framework for calculating θ in 3D wetting systems.•The precision of 3D interface contour characterization is greatly improved.•Computing framework has great potential in micro-nano wetting system.