Prediction of Solubility of Sulfur in Hydrogen Sulfide Based on Molecular Dynamics Simulation

摘要

A novel approach is presented to calculate the solubility of sulfur in hydrogen sulfide by molecular dynamics simulation. The dissolved sulfur in hydrogen sulfide is judged by the help of model of solvation shell. The tendency of simulation result matches well with the experimental data. The simulation shows that there are more element sulfur around neighbor and less sulfur locating on the solvation shell of hydrogen sulfide leads to a low solubility. An improved potential model and larger simulation system is necessary to extend this method to predict solubility of sulfur in natural gas system.