Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation
文献类型：期刊论文
| 作者 | Zhang, Xiaochun1; Jiang, Kun1,2; Liu, Zhiping3; Yao, Xiaoqian1; Liu, Xiaomin1,4; Zeng, Shaojuan1; Dong, Kun1; Zhang, Suojiang1 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 2019-01-23 |
| 卷号 | 58期号:3页码:1443-1453 |
| ISSN号 | 0888-5885 |
| DOI | 10.1021/acs.iecr.8b04929 |
| 英文摘要 | In this work, seven kinds of ionic liquids (ILs) composed of different cations and anions and their mixtures with SO2 and CO2 were studied by all-atom molecular dynamics simulations and ab initio calculations. The analysis of radial distribution functions, coordination numbers, spatial distribution functions, and interaction energies demonstrated that both the cations and the anions play an essential role in SO2 absorption. The cations mainly provide space for accommodating SO2, while the anions offer interaction sites to attract SO2. The free volume and interaction energy results suggested that, unlike CO2 absorption, the dissolution of SO2 is primarily dominated by the interaction energy of SO2-ILs. Moreover, the dynamic property changes of ILs during SO2 absorption were further investigated. It was found that the diffusion of ILs is dramatically enhanced and the viscosity is greatly reduced, which is mainly attributed to two aspects. One is that the big aggregation of cations is broken into small aggregations after SO2 absorption, which is favorable for the quick diffusion of cations and anions. The other is the high charge transfer from the anions to SO2, which leads to the obvious decrease of the electrostatic interaction between cations and anions. |
| WOS关键词 | FLUE-GAS ; FORCE-FIELD ; SO2 CAPTURE ; DESULFURIZATION PROCESS ; TRANSPORT-PROPERTIES ; DYNAMICS SIMULATION ; PHYSICAL ABSORPTION ; HIGHLY EFFICIENT ; CARBON-DIOXIDE ; CO2 CAPTURE |
| 资助项目 | National Key R & D Program of China[2018YFB0605801] ; National Natural Scientific Foundation of China[51674234] ; National Natural Scientific Foundation of China[U1704251] ; National Natural Scientific Foundation of China[91434203] ; National Natural Scientific Foundation of China[21776281] ; National Natural Scientific Foundation of China[U1662122] ; National Science Fund for Excellent Young Scholars[21722610] |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000457066900030 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Key R & D Program of China ; National Natural Scientific Foundation of China ; National Science Fund for Excellent Young Scholars |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/27864]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Zhang, Suojiang |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Key Lab Green Proc & Engn,Beijing Key Lab Ion Liq, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Coll Chem & Engn, Beijing 100049, Peoples R China 3.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China 4.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Xiaochun,Jiang, Kun,Liu, Zhiping,et al. Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2019,58(3):1443-1453. |
| APA | Zhang, Xiaochun.,Jiang, Kun.,Liu, Zhiping.,Yao, Xiaoqian.,Liu, Xiaomin.,...&Zhang, Suojiang.(2019).Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,58(3),1443-1453. |
| MLA | Zhang, Xiaochun,et al."Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 58.3(2019):1443-1453. |
入库方式： OAI收割
来源：过程工程研究所
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