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Molecular Dynamics Simulation of Desulfurization by Ionic Liquids
Liu, Xiaomin1; Zhou, Guohui2; Zhang, Xiangping1; Zhang, Suojiang1; Zhang, SJ
2010-11-01
Source PublicationAICHE JOURNAL
ISSN0001-1541
Volume56Issue:11Pages:2983-2996
AbstractIonic 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 DBTO(2) 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 (DBTO(2)). 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 ([C(nmim])(+), n = 4, 6, 8, 10) and BF(4)(-), PF(6)(-) anions. We found that the interaction between hydrogen atoms in imidazolium ring and oxygen atoms in DBTO(2) is stronger than that of sulfur atoms in DBT, and it means that DBTO(2) 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. (C) 2010 American Institute of Chemical Engineers AIChE J, 56: 2983-2996, 2010
KeywordIonic Liquids Molecular Dynamics Desulphurization Extractant
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1002/aic.12185
Indexed BySCI
Language英语
WOS KeywordAB-INITIO CALCULATION ; FORCE-FIELD ; EXTRACTIVE DESULFURIZATION ; OXIDATIVE DESULFURIZATION ; ORGANIC-MOLECULES ; ROOM-TEMPERATURE ; FUELS ; HEXAFLUOROPHOSPHATE ; HYDROCARBONS ; SYSTEMS
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000283104700020
Citation statistics
Cited Times:32[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5575
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, SJ
Affiliation1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100080, Peoples R China
2.Beijing Shengjinqiao Informat Technol Co Ltd, Beijing 100083, Peoples R China
Recommended Citation
GB/T 7714
Liu, Xiaomin,Zhou, Guohui,Zhang, Xiangping,et al. Molecular Dynamics Simulation of Desulfurization by Ionic Liquids[J]. AICHE JOURNAL,2010,56(11):2983-2996.
APA Liu, Xiaomin,Zhou, Guohui,Zhang, Xiangping,Zhang, Suojiang,&Zhang, SJ.(2010).Molecular Dynamics Simulation of Desulfurization by Ionic Liquids.AICHE JOURNAL,56(11),2983-2996.
MLA Liu, Xiaomin,et al."Molecular Dynamics Simulation of Desulfurization by Ionic Liquids".AICHE JOURNAL 56.11(2010):2983-2996.
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