The previously-established method of calculating the contact angle values from the MD simulation data by Bamane et. al. was used. Specifically, an array of two-dimensional 1 Å × 1 Å windows were created in the x-z plane of the simulation box, and the mass density of each window was determined. The corresponding density map data generated at the end of contact simulations was analyzed using an in-house PYTHON script and a graphical representation of a contact angle value was created using RStudio script. Further details about this procedure can be found elsewhere .