Deposition mechanism of molecular S8 on the dolomite surface

Abstract

Sulfur deposition threatens the production efficiency and mining safety in the development of high-sulfur natural gas reservoirs, but its occurrence in the pore throats remains unclear. The adsorption and migration mechanism of S8 molecules on the dolomite surface is studied by means of first-principles calculations and molecular dynamics simulations. The S8 molecule prefers to lie horizontally on the dolomite (104) surface, apt to slide, but hard to be exfoliated from the surface. Our calculations address the strong S8–surface interaction, which is however ignored in the in-use sulfur deposition models.