Molecular mechanism in the solubility reduction of elemental sulfur in H2S/CH4 mixtures: A molecular modeling study

Molecular mechanism of elemental sulfur dissolution in H2S under stratal conditions

“…It is the S atom in H 2 S that interacts with S N , which is similar to the case of S 2 with H 2 S. The attraction of S–S pairs has also been addressed in other studies. 16 The four atoms in S 4 may have different activity toward H 2 S. Fig. S4 † compares the RDFs of the central and the terminal atoms with the S atom in H 2 S. The first peaks for these two types of atoms are similar both in position and height, and disordered H 2 S distributions are noted at long distances, indicating that these two atoms do not exhibit much differences when they interact toward H 2 S.…”

“…The g ( r ) signifies the probability of finding another particle (β) at a radial distance r , with any particle (α) acting as the center. It can be mathematically expressed by 16 where r represents the specified central atomic radius. n ( r ) denotes the number of particles of type β found within a shell of thickness δ r .…”

“…Polysuldes were not detected when the experimental temperature was below 373 K, 9 but detected under 393-523 K. 11 In a computational study, He et al 12 reported that in the ground-state S N -H 2 S complexes, the interaction between S N (N = 2, 4, 6 and 8) and H 2 S is as weak as a typical physical interaction, but the effect of temperature was not considered. Intermolecular physical interaction was assumed in some recent molecular simulations [13][14][15][16] in which the force elds describing only the non-covalent interactions were used. In practice, however, the dissolution process is treated as a chemical reaction from which the Chrastil model 17 is oen used to estimate the solubility variations.…”