Efficient scheme for calculating work of adhesion between a liquid and polymer-grafted substrate.

We propose a method for calculating the work of adhesion between a liquid and solid surface by using molecular simulations. Two ideas are introduced for efficient calculation when the proposed method is applied at the interface between a liquid and a polymer-grafted substrate. First, the liquid molecules are separated from the solid surface based on its shape by placing spherically symmetric potentials around the atoms selected from the substrate and the polymers grafted onto it. Second, to avoid deterioration of accuracy during numerical integration of the work, the parameters that appear in the potential are updated so that variations in the gradient of the work are suppressed. This method is applied to the interface between water and a gold substrate modified by poly(ethylene oxide) (PEO), and it is found that the work of adhesion is greater at intermediate PEO densities.