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Molecular dynamics simulation of desulfurization by ionic liquids

Authors

  • Xiaomin Liu,

    1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China
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  • Guohui Zhou,

    1. Beijing Shengjinqiao Information Technology Co., Ltd., Beijing 100083, China
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  • Xiangping Zhang,

    1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China
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  • Suojiang Zhang

    Corresponding author
    1. State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China
    • State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, China
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Abstract

Ionic liquids (ILs) have shown an excellent performance for removing the sulfur compounds of fuel. In this work, molecular dynamic simulations were performed to screen suitable IL instead of the traditional method which is inefficient. DBT and DBTO2 were used as model compounds to study the mechanism of desulphurization. An all-atom force field was proposed for dibenzothiophene (DBT) and dibenzothiophene 5,5-dioxide (DBTO2). The calculated results are in good agreement with the experimental value. We investigated the interaction between the model compounds and a series of ILs composed of 1-alkyl-3-methylimidazolium cations ([Cnmim]+, n = 4, 6, 8, 10) and BFmath image, PFmath image anions. We found that the interaction between hydrogen atoms in imidazolium ring and oxygen atoms in DBTO2 is stronger than that of sulfur atoms in DBT, and it means that DBTO2 is extracted by ILs more easily than DBT. In this work, we also compared and discussed the desulphurization mechanism as a function of different ILs, sulfur contents, temperatures, and inclusion of water or not. The above results may help us design extractant and improve the operating conditions. © 2010 American Institute of Chemical Engineers AIChE J, 56: 2983–2996, 2010

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