Molecular dynamics simulation of water in a contact with an iron pyrite FeS 2 surface

Abstract

A molecular dynamic simulation of the water-iron pyrite FeS 2 interface was used to show strong adsorption of the water molecules to the pyrite surface. In the network of hydrogen bonds, the iron bound and the sulphur bound water molecules were evidently connected. It was shown that the positions of water molecules in the neighbor grooves were correlated. The results show that the strong binding of the first water layer adsorbed at the surface of pyrite persists at high temperatures.