My Community

I would like to calculate the friction of water on different surfaces such as seen in G. Tocci et al Nanoscale, 12:10994–11000, 2020. They used the Green-Kubo formalism and linear response theory to calculate the friction from the autocorrelation function of the lateral projection of the force on water molecules above a surface. I am curious if anyone else has tried this and if there are any special factors that need to be taken into account. I am thinking of defining a surface of the solid I am interested in investigating with a hundred water molecules or so located above the surface. It is not clear to me what other conditions need to be imposed (besides including some sort of van der Waals correction). Does anyone have any advice on this setup?