Molecular Dynamics Simulation of Desulfurization by Ionic Liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin1; Zhou, Guohui2; Zhang, Xiangping1; Zhang, Suojiang1 |
| 刊名 | AICHE JOURNAL
 |
| 出版日期 | 2010-11-01 |
| 卷号 | 56期号:11页码:2983-2996 |
| 关键词 | ionic liquids molecular dynamics desulphurization extractant |
| ISSN号 | 0001-1541 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | 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 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 |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | AB-INITIO CALCULATION ; FORCE-FIELD ; EXTRACTIVE DESULFURIZATION ; OXIDATIVE DESULFURIZATION ; ORGANIC-MOLECULES ; ROOM-TEMPERATURE ; FUELS ; HEXAFLUOROPHOSPHATE ; HYDROCARBONS ; SYSTEMS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000283104700020 |
| 公开日期 | 2013-11-12 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5575]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：过程工程研究所
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