Structure and dynamics of water at the mackinawite (001) surface.

We present a molecular dynamics investigation of the properties of water at the interface with the mackinawite (001) surface.We find water in the first layer to be characterised by structural properties which are reminiscent of hydrophobic substrates, with the bulk behaviour being recovered beyond the second layer. In addition, we show that the mineral surface reduces the mobility of interfacial water compared to the bulk. Finally, we discuss the important differences introduced by simulating water under conditions of high temperature and pressure, a scenario relevant to geochemistry. [ABSTRACT FROM AUTHOR]