Interaction of water and F or H on the repellent surface with computational simulations

Abstract

Wettability is an important property of solid surfaces and is a characteristic property of materials. In this work, molecular orbital calculations were used to determine the energy and structural change of water molecular vs their distance to typical model surface of hydrocarbon and fluorocarbon coatings. C13H22 and C13F22 clusters were used for the typical surface and water molecule was placed on the center of the substrate. The distance of water molecule was set to be 1.0-4.0 A. Under 2.0 A, the energy change of C13F22 cluster is larger than that of C13H22 cluster. Over 2.0 A, there is slight difference between C13H22 cluster and C13F22 cluster on the residual energy change. As a result, the interaction of water/fluorocarbon was larger than that of water/hydrocarbon.