Wetting and nanodroplet contact angle of the clay 2:1 surface: The case of Na-montmorillonite (001)

Molecular dynamics simulation method is performed to study the wetting and contact angle between a water nanodroplet and a surface of Na-montmorillonite (Na-MMT). The nanodroplet of 256, 500 and 1000 water molecules, based on SPC and TIP4P water models, is handled by means of Monte Carlo and Molecular Dynamics simulation methods The spreading of water molecules on Na-MMT's surface is not uniform. In fact, the contact line is not perfectly circlar; it depends on the distribution of cations on clay's surface. The average contact angle of air/water/clay corresponds to 25° for all cases of nanodroplets studied here, which reveals that Na-MMT is definitely hydrophilic. In the nanodroplet, most of water molecules remain at a distance between 3.5 and ∼4 Å to the clay's surface. However, at the edge of nanodroplet, water molecules are caught by the clay's surface oxygen and thus enter into the 0-3 Å zone, which blocks the spreading of nanodroplet.