Predicting the solubility of elemental sulfur in hydrogen sulfide through a molecular dynamics approach

Solubility reduction of elemental sulfur in H2S is the main reason of sulfur deposition in natural gas exploitation. In contrast to the usual approach in which the dissolution and diffusion processes of solid sulfur are simulated, a new computational model in which the aggregation process of S-8 molecules starting with a well-dispersed solution is proposed to predict the solubility of S-8 in H2S. Molecular dynamics simulations based on the new model produce reliable results compared to the measurements. Moreover, this model exhibits good efficiency and reproducibility, providing a useful tool for studying the sulfur deposition mechanism.