Hydration force between model hydrophilic surfaces:Computer simulations

摘要

We performed molecular dynamics simulations to study the interactions between model hydrophilic plates made of carbon atoms distributed on a hexagonal lattice.Although neutral,the plates carry equal amounts of positive and negative charges to represent physical dipoles.Using the thermodynamic perturbation theory we calculated the potential of mean force(PMF)acting between the plates as a function of the distance between these plates.We observed that,at distances when more than one water layer can be found between the plates,the contribution of water into the PMF can be either attractive or repulsive depending on the correlation between the charges situated on the plates.