Molecular dynamics simulation of sulphur nucleation in S-H2S system

QB Li and C Liu and X Chen, MOLECULAR PHYSICS, 112, 947-955 (2014).

DOI: 10.1080/00268976.2013.815373

The mechanism of sulphur nucleation in S-H2S system is investigated by molecular dynamics simulation with the ReaxFF reactive force field. The results indicate that the nucleation of sulphur requires certain conditions. The nucleus of sulphur will form once the allotropes of sulphur dissolve from polysulphanes. Separate sulphur atoms aggregate into the cluster in the initial stage of nucleation according to the snowball effect. The cluster of nucleation is judged by the average distance of the neighbour sulphur atoms, which is identified as 2.8 angstrom through a parametric study. The sustainable process of nucleation depends on whether the cluster can overcome its critical state. The formation of the cluster may accelerate its own nucleation/coalescence and H2S decomposition.

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