CAS OpenIR  > 多相复杂系统国家重点实验室
Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2
Zhang, Xiaochun; Liu, Xiaomin; Yao, Xiaoqian; Zhang, Suojiang; Zhang, XC
2011-07-06
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume50Issue:13Pages:8323-8332
AbstractRecently, the guanidinium-based ionic liquid N,N,N',N',N ''-pentamethyl-N ''-propylguanidinium tetrafluoroborate ([ppg] [BF4]) was found to be able to effectively absorb CO2 (Amitesh, M. ChemSusChem 2009, 2, 628). In this work, molecular dynamics (MD) simulations and ab initio calculations were performed to investigate the microscopic structure, interactions, and properties of pure ionic liquid [ppg][BF4] and mixtures of [ppg][BF4] (1) and CO2 (2) at x(2) = 0, 0.1, 0.3, 0.5, 0.6. C-H center dot center dot center dot F hydrogen bonds were found to exist between [ppg] cations and [BF4] anions by ab initio calculations. However, the H center dot center dot center dot F coordination numbers suggest that the H center dot center dot center dot F interaction decreases slightly with increasing CO2 concentration. CO2 molecules were found to be primarily distributed around the anions, as seen from the CO2-cation and CO2-anion radial distribution functions (RDFs) calculated from molecular dynamic simulations. The cation-anion and anion-anion structures were not perturbed even with addition of CO2 up to 0.6 mol fraction, whereas the cation-anion and anion-anion interactions decreased with increasing CO2 concentration. The volume expansion and diffusion of [ppg] [BF4] increased with increasing CO2 concentration. In addition, according to the results of RDFs and spatial distribution functions, the distribution areas of CO2 molecules and [ppg] cations around [BF4] anions were found to be nearly complementary.
KeywordMolecular-dynamics Simulation Monte-carlo Simulations Pressure Phase-behavior Carbon-dioxide 1-n-butyl-3-methylimidazolium Hexafluorophosphate Force-field Elevated Pressures Gas Solubility Capture Absorption
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/ie1025002
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-DYNAMICS SIMULATION ; MONTE-CARLO SIMULATIONS ; PRESSURE PHASE-BEHAVIOR ; CARBON-DIOXIDE ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; FORCE-FIELD ; ELEVATED PRESSURES ; GAS SOLUBILITY ; CAPTURE ; ABSORPTION
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000292069000067
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/4856
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, XC
AffiliationChinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Xiaochun,Liu, Xiaomin,Yao, Xiaoqian,et al. Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2011,50(13):8323-8332.
APA Zhang, Xiaochun,Liu, Xiaomin,Yao, Xiaoqian,Zhang, Suojiang,&Zhang, XC.(2011).Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,50(13),8323-8332.
MLA Zhang, Xiaochun,et al."Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 50.13(2011):8323-8332.
Files in This Item:
File Name/Size DocType Version Access License
20131105-895-.pdf(3614KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang, Xiaochun]'s Articles
[Liu, Xiaomin]'s Articles
[Yao, Xiaoqian]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang, Xiaochun]'s Articles
[Liu, Xiaomin]'s Articles
[Yao, Xiaoqian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang, Xiaochun]'s Articles
[Liu, Xiaomin]'s Articles
[Yao, Xiaoqian]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.