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Structure, interaction and property of amino-functionalized imidazolium ILs by molecular dynamics simulation and ab initio calculation
Alternative TitleAiche J.
Yu, Guangren; Zhang, Suojiang; Zhou, Guohui; Liu, Xiaomin; Chen, Xiaochun
2007-12-01
Source PublicationAICHE JOURNAL
ISSN0001-1541
Volume53Issue:12Pages:3210-3221
AbstractImidazolium 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.; 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.
KeywordIonic Liquids Molecular Dynamics Simulation Ab Initio Calculation Structure Interaction Viscosity
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1002/aic.11339
URL查看原文
Indexed BySCI
Language英语
WOS KeywordTEMPERATURE 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
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000251200400017
Citation statistics
Cited Times:73[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/3495
Collection研究所(批量导入)
Affiliation1.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
Recommended Citation
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.
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