First-Principles Prediction of Temperature Dependence of Surface Wettability and Interfacial Tension in Multiphase Systems

Temperature dependences of solid surface wettability and liquid-liquid interfacial tension play important roles in many applications involving interfaces or thin films working at elevated temperature, such as subsurface energy production and organic solar cell fabrication. In this work, a first-principles approach based on ab initio molecular dynamics is proposed to reveal the insightful effect of temperature on solid surface wettability and liquid-liquid interfacial tension. Temperature-dependent adhesion and cohesion energies are calculated from ab initio molecular dynamics and used to evaluate the temperature dependency of interfacial properties. A system of calcite-water-decane is simulated to predict the contact angle of water on calcite surface in presence of decane, as well as water-decane interfacial tension at different temperatures. The predicted reduction rates of contact angle and interfacial tension with temperature agree well with our experimental validation. The first-principles nature of this method makes the prediction accurate and intrinsic, meanwhile it provides physical insight into experimental multiphase behaviors and prediction of new wetting phenomena.