Journal
MOLECULES
Volume 27, Issue 14, Pages -Publisher
MDPI
DOI: 10.3390/molecules27144402
Keywords
molecular simulations; soluble sulfur; insoluble sulfur; solubility parameter theory
Funding
- Shandong Provincial Key Research and Development Program [2017CXGC1101, 2019JZZY010513]
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Soluble sulfur promotes its dissolution in solvents through van der Waals interaction, while the interaction between polymer chains of insoluble sulfur hinders its diffusion in solvents.
Soluble sulfur (S-8) and insoluble sulfur (IS) have different application fields, and molecular dynamics simulation can reveal their differences in solubility in solvents. It is found that in the simulated carbon disulfide (CS2) solvent, soluble sulfur in the form of clusters mainly promotes the dissolution of clusters through van der Waals interaction between solvent molecules (CS2) and S-8, and the solubility gradually increases with the increase in temperature. However, the strong interaction between polymer chains of insoluble sulfur in the form of polymer hinders the diffusion of IS into CS2 solvent, which is not conducive to high-temperature dissolution. The simulated solubility parameter shows that the solubility parameter of soluble sulfur is closer to that of the solvent, which is consistent with the above explanation that soluble sulfur is easy to dissolve.
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