Pyrite in contact with supercritical water: the desolation of steam

Abstract

The supercritical water–pyrite interface has been studied by ab initio molecular dynamics simulation. Extreme conditions are relevant in the iron–sulfur world (ISW) theory where prebiotic chemical reactions are postulated to occur at the mineral–water interface. We have investigated the properties of this interface under such conditions. We have come to the conclusion that hot-pressurized water on pyrite leads to an interface where a dry pyrite surface is in contact with the nearby SC water without significant chemical interactions. This picture is markedly different from that under ambient conditions where the surface is fully covered with adsorbed water molecules which is of relevance for the surface reactions of the ISW hypothesis.