Calculation of the Interfacial Tension of Nanostructured Interfaces by Molecular Dynamics Simulations Using Thermodynamic Integration

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A new molecular dynamics method for calculation the interfacial tension between fluids and arbitrary materials will be developed. The method is based on thermodynamic integration. The surface of the real, atomistically modeled material is reversibly transformed into an unstructured, flat repulsive wall, and the free-energy change along this pathway is calculated. As the interfacial tension between the fluid and this reference surface can be easily evaluated, also the interfacial tension with the real surface can be obtained. The method will be applied to the interfacial tension between water and aqueous solutions on the one side and nanostructured hydrophobic solids such as alkane and perfluoroalkane crystals on the other. These materials are prime candidates for the creation of technical superhydrophobic surfaces. The simulations are aimed at finding out if their hydrophobicity can be increased by creating nanometer-sized indentations on the surface.