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Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids

文献类型：期刊论文

作者Zhao, Tongtong2,3; Zeng, Shaojuan2; Li, Yao2; Bai, Yinge2; Bai, Lu2; Li, Wenxiu3; Zhang, Xiangping1,2,4; Zhang, Suojiang1,2
刊名AICHE JOURNAL
出版日期2022-08-29
页码12
关键词hydrogen bond interface effect ionic liquids molecular dynamics simulation NH3 capture
ISSN号0001-1541
DOI10.1002/aic.17860
英文摘要Molecular dynamics simulations were performed to elucidate the roles of ion structure and interface behavior in absorption of gases (NH3, N-2, H-2) by ILs (protic IL [Bim][Tf2N] and conventional IL [Bmim][Tf2N]). The results indicated that NH3 compete with [Tf2N](-) to interact with N3-H site of [Bim](+) cation, forming a strong N3-H center dot center dot center dot N(NH3) hydrogen bond with the energy of -79 kJ/mol, which is twice as much as the energy of the hydrogen bond between C2-H of [Bmim](+) and NH3 (-33.2 kJ/mol). Moreover, there is a dramatic increase in the number density of cations near the IL-gas interface, resulting in the NH3 molecules permeate into the bulk rapidly and effectively and achieving the high selective absorption of NH3 to H-2 and N-2. Considering the inevitable trace water in the raw gases, the influence of water was studied and it was shown that trace water can enhance the absorption of NH3 by [Bim][Tf2N].
WOS关键词DYNAMICS SIMULATIONS ; FORCE-FIELD ; CO2 ; IMIDAZOLIUM ; ABSORBENTS ; GASES
资助项目Henan Major Science and Technology Project[201300310900] ; Innovation Academy for Green Manufacture[IAGM2020C14] ; National Natural Science Foundation of China[21838010] ; National Natural Science Foundation of China[21890762] ; National Natural Science Foundation of China[21921005] ; National Natural Science Foundation of China[21978306] ; National Natural Science Foundation of China[22122814] ; International Partnership Program of Chinese Academy of Sciences[122111KYSB20190029] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2018064]
WOS研究方向Engineering
语种英语
WOS记录号WOS:000846866600001
出版者WILEY
资助机构Henan Major Science and Technology Project ; Innovation Academy for Green Manufacture ; National Natural Science Foundation of China ; International Partnership Program of Chinese Academy of Sciences ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/54579]  
专题中国科学院过程工程研究所
通讯作者Zhang, Xiangping; Zhang, Suojiang
作者单位1.Univ Chinese Acad Sci, Coll Chem & Engn, Beijing, Peoples R China
2.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn,CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
3.Shenyang Univ Chem Technol, Sch Chem Engn, Shenyang, Peoples R China
4.Zhengzhou Inst Emerging Ind Technol, Zhengzhou, Peoples R China
推荐引用方式
GB/T 7714		 Zhao, Tongtong,Zeng, Shaojuan,Li, Yao,et al. Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids[J]. AICHE JOURNAL,2022:12.
APA Zhao, Tongtong.,Zeng, Shaojuan.,Li, Yao.,Bai, Yinge.,Bai, Lu.,...&Zhang, Suojiang.(2022).Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids.AICHE JOURNAL,12.
MLA Zhao, Tongtong,et al."Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids".AICHE JOURNAL (2022):12.

入库方式： OAI收割

来源：过程工程研究所

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