Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces

We used molecular dynamics simulation to demonstrate the microscopic wetting behavior of two solid model surfaces for the first time. Hydrophilic and hydrophobic features were modeled in a dense CO2 fluid environment under various densities. The water droplet loses contact with the surface under the influence of higher density CO2 fluids on the hydrophobic surface. For the hydrophilic surface, no separation between the water droplet and the surface was observed. However, the contact angle of the water droplet on the hydrophilic surface was found to increase with the fluid density. The effect of dense CO2 fluid on the surface wettability can be interpreted in terms of enhanced interactions from the surrounding CO2 molecules.