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• W4306649436 endingPage "134327" @default.
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• W4306649436 abstract "• The possible gas-phase clusters in vacuum distillation process were identified; • The diffusion properties of gas-phase clusters were calculated by AIMD calculation; • The possibility of PbS and Sb 2 S 3 separation was predicted; • The separation of PbS and Sb 2 S 3 was achieved by vacuum distillation experiments. Jamesonite (Pb 4 FeSb 6 S 14 ) is a complex antimony sulfide mineral and an important raw material for the extraction of lead and antimony. Under vacuum conditions, the internal interaction mechanism of PbS and Sb 2 S 3 during thermal decomposition is unclear and difficult to separate. In order to explore the interaction mechanism between PbS and Sb 2 S 3 , the thermodynamic data of Pb-S and Sb-S systems were firstly calculated by thermodynamic calculation method, PbS and Sb 2 S 3 cluster substances that may exist in the gas phase were obtained under the given temperature conditions. On this basis, ab initio molecular dynamics was used to calculate the mean square displacement and diffusion coefficient of PbS and Sb 2 S 3 gas phase clusters. The vacuum distillation experiments of lead sulfide and antimony trisulfide confirmed the volatilization and diffusion of PbS and Sb 2 S 3 , and verified the theoretical calculation results. According to the experiment, the volatilization temperature of Sb 2 S 3 is much lower than that of PbS. The theoretical calculation results are consistent with the experimental results, which indicates that the calculation of the diffusion properties of PbS and Sb 2 S 3 gas phase clusters by molecular dynamics simulation is reliable. This is also an effective and simple method to predict whether the mixed melt of PbS and Sb 2 S 3 can be separated, which provides theoretical guidance for the vacuum separation of PbS and Sb 2 S 3 . The separation mechanism and diffusion properties of PbS-Sb 2 S 3 at different temperatures were studied by thermodynamic, AIMD calculation and experiments." @default.
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• W4306649436 date "2023-02-01" @default.
• W4306649436 modified "2023-10-18" @default.
• W4306649436 title "Theoretical calculation and experimental study on the separation mechanism of PbS-Sb2S3" @default.
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• W4306649436 doi "https://doi.org/10.1016/j.molstruc.2022.134327" @default.
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