Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation

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• 作者：Qingyin Li ; Dong Liu ; Linhua Song ; Pingping Wu ; Zifeng Yan
• 关键词：Desulfurization ; Miscibility ; Monte Carlo simulation ; Silicone
• 刊名：Journal of Molecular Modeling
• 出版年：2014
• 出版时间：May 2014
• 年：2014
• 卷：20
• 期：5
• 全文大小：598 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The miscibility behavior between silicone materials and mixed gasoline components was explored via Monte Carlo simulation. The variation of energy of mixing and Gibbs energy of mixing between silicone and gasoline components shifted with temperature was calculated. The findings indicated that the miscibility of gasoline components was exceptional in silicone 2 and the selectivity of thiophene was superior to that of other silicones, which resulted from the ester groups and methyl side chains. The density of methyl side chains in silicone 2 was significantly higher than other silicones; therefore, it could explain the lower energy of mixing and higher selectivity concerning silicone 2 and thiophene. The energy of mixing between silicone 2 and gasoline components declined with the increasing temperature (300-00 K). Nevertheless, the more increased the temperature, the more decreased the selectivity of thiophene. At 350 K, it was essential for us to research the miscibility between silicone 2 and gasoline components further. The value of Gibbs energy of mixing for silicone 2 was considerably smaller than that of the hydrocarbons at 350 K. It could be demonstrated that the miscibility between silicone 2 and thiophene was better than that of hydrocarbons. Accordingly, we should attach importance to silicone 2 in the gasoline desulfurization process.