Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation
文献类型：期刊论文
| 作者 | Yu, Guangren; Zhang, Suojiang; Zhou, Guohui; Liu, Xiaomin; Chen, Xiaochun |
| 刊名 | AICHE JOURNAL
 |
| 出版日期 | 2007-12-01 |
| 卷号 | 53期号:12页码:3210-3221 |
| 关键词 | ionic liquids molecular dynamics simulation ab initio calculation structure interaction viscosity |
| ISSN号 | 0001-1541 |
| 其他题名 | Aiche J. |
| 中文摘要 | Imidazolium ionic liquids (ILs) can be functionalized by introducing -NH(2), which were found to be excellent solvents for CO(2) capture and electrophile separation, however, some disadvantages, e.g., the relatively high viscosities, limit their eventual large-scale applications. To understand the influences of amino addition on their properties and promote their applications, the microstructure and interionic interaction in two selected amino-functionalized imidazolium ILs, 1-aminoethyl-3-methylimidazolium hexafluorophosphate and 1-aminopropyl-3-butylimidazolium tetrafluoroborate, are studied both for bulk liquid by using molecular dynamics simulations and for isolated ion pair by using ab initio calculations. It is found that the amino addition does not remarkably affect the organization of anions around C2-site, C4-site, and C5-site on imidazolium ring, while it participates in the cation-anion interaction as a new strong site where anions strongly organize around -NH(2) and form strong ion-type hydrogen bonds. The condensed phase simulations indicate that their ionic self-diffusion coefficients are on the order of 10(-13) m(2) s(-1) at room temperature, roughly 2 order of magnitude lower than that of conventional imidazolium ILs without -NH(2); the isolated ion pair calculations show that such terminal amino-associated interaction reduces the flexibility of alkyl side chains and increases the cation-anion interaction; and these results are qualitatively consistent with their higher experimental viscosities. (c) 2007 American Institute of Chemical Engineers AIChE J, 53: 3210-3221, 2007. |
| 英文摘要 | Imidazolium ionic liquids (ILs) can be functionalized by introducing -NH(2), which were found to be excellent solvents for CO(2) capture and electrophile separation, however, some disadvantages, e.g., the relatively high viscosities, limit their eventual large-scale applications. To understand the influences of amino addition on their properties and promote their applications, the microstructure and interionic interaction in two selected amino-functionalized imidazolium ILs, 1-aminoethyl-3-methylimidazolium hexafluorophosphate and 1-aminopropyl-3-butylimidazolium tetrafluoroborate, are studied both for bulk liquid by using molecular dynamics simulations and for isolated ion pair by using ab initio calculations. It is found that the amino addition does not remarkably affect the organization of anions around C2-site, C4-site, and C5-site on imidazolium ring, while it participates in the cation-anion interaction as a new strong site where anions strongly organize around -NH(2) and form strong ion-type hydrogen bonds. The condensed phase simulations indicate that their ionic self-diffusion coefficients are on the order of 10(-13) m(2) s(-1) at room temperature, roughly 2 order of magnitude lower than that of conventional imidazolium ILs without -NH(2); the isolated ion pair calculations show that such terminal amino-associated interaction reduces the flexibility of alkyl side chains and increases the cation-anion interaction; and these results are qualitatively consistent with their higher experimental viscosities. (c) 2007 American Institute of Chemical Engineers AIChE J, 53: 3210-3221, 2007. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | TEMPERATURE IONIC LIQUIDS ; PRESSURE PHASE-BEHAVIOR ; REFINED FORCE-FIELD ; CARBON-DIOXIDE ; MOLTEN-SALTS ; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; 1-ETHYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; 1-ALKYL-3-METHYLIMIDAZOLIUM CATIONS ; COMPUTER-SIMULATION ; CO2 |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000251200400017 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3495]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China 2.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Guangren,Zhang, Suojiang,Zhou, Guohui,et al. Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation[J]. AICHE JOURNAL,2007,53(12):3210-3221. |
| APA | Yu, Guangren,Zhang, Suojiang,Zhou, Guohui,Liu, Xiaomin,&Chen, Xiaochun.(2007).Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation.AICHE JOURNAL,53(12),3210-3221. |
| MLA | Yu, Guangren,et al."Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation".AICHE JOURNAL 53.12(2007):3210-3221. |
入库方式： OAI收割
来源：过程工程研究所
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