Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume
文献类型：期刊论文
| 作者 | Huo, Feng1; Ding, Jian1,2; Tong, Jiahuan1; He, Hongyan1 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2021-10-01 |
| 页码 | 11 |
| ISSN号 | 0892-7022 |
| 关键词 | Ionic liquids interface sum-frequency generation vibrational spectroscopy molecular dynamics simulation |
| DOI | 10.1080/08927022.2021.1979539 |
| 英文摘要 | Understand the structure of the ILs/air interface on a molecular level is significant. In this work, the liquid-air interface of a class of ILs containing 1-alkyl-3-methylimidazolium cations ([C(n)mim](+), n = 4, 6 and 8) was investigated by a sum-frequency generation vibrational spectroscopy experiment. The length of the alkyl chain of cations and anion type (tetrafluoroborate ([BF4](-)), thiocyanate ([SCN](-)), dicyanamide ([DCA](-)), hexafluorophosphate ([PF6](-))) were varied to determine their intrinsic effects to the micro-structure on the interface. Meanwhile, combining with the experiment, the orientation angle and surface density for cations and anions of ILs at the air interface was analyzed by molecular dynamics simulation. It is found that the butyl side chain of cations protrudes out into the air as well as the orientation angle between the side chain and interface is 30 degrees-50 degrees. Meanwhile, the anion volume of ILs has almost no influence on the butyl side chain and the methyl on the side chains tend almost planar to the interface with the increased chain length. This research is highly significant for the theoretical and quantitative understanding of the interface chemistry of imidazole-based ILs. |
| WOS关键词 | VIBRATIONAL SPECTROSCOPY ; AIR/LIQUID INTERFACE ; ORGANIC FRAMEWORKS ; CO2 REDUCTION ; SURFACE ; WATER ; ORIENTATION |
| 资助项目 | General Programme of National Natural Science Foundation of China[21878295] ; General Programme of National Natural Science Foundation of China[22078321] ; Beijing Natural Science Foundation[2192052] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | TAYLOR & FRANCIS LTD |
| WOS记录号 | WOS:000703431200001 |
| 资助机构 | General Programme of National Natural Science Foundation of China ; Beijing Natural Science Foundation |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/50307]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Huo, Feng |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing, Peoples R China 2.China Univ Petr, Coll Chem Engn, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huo, Feng,Ding, Jian,Tong, Jiahuan,et al. Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume[J]. MOLECULAR SIMULATION,2021:11. |
| APA | Huo, Feng,Ding, Jian,Tong, Jiahuan,&He, Hongyan.(2021).Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume.MOLECULAR SIMULATION,11. |
| MLA | Huo, Feng,et al."Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume".MOLECULAR SIMULATION (2021):11. |
入库方式： OAI收割
来源：过程工程研究所
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