Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2
文献类型：期刊论文
| 作者 | Zhang, Xiaochun; Liu, Xiaomin; Yao, Xiaoqian; Zhang, Suojiang |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 2011-07-06 |
| 卷号 | 50期号:13页码:8323-8332 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION MONTE-CARLO SIMULATIONS PRESSURE PHASE-BEHAVIOR CARBON-DIOXIDE 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE FORCE-FIELD ELEVATED PRESSURES GAS SOLUBILITY CAPTURE ABSORPTION |
| ISSN号 | 0888-5885 |
| 通讯作者 | Zhang, XC |
| 英文摘要 | Recently, 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. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Engineering, Chemical |
| 研究领域[WOS] | Engineering |
| 关键词[WOS] | MOLECULAR-DYNAMICS SIMULATION ; MONTE-CARLO SIMULATIONS ; PRESSURE PHASE-BEHAVIOR ; CARBON-DIOXIDE ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; FORCE-FIELD ; ELEVATED PRESSURES ; GAS SOLUBILITY ; CAPTURE ; ABSORPTION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000292069000067 |
| 公开日期 | 2013-11-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4856]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：过程工程研究所
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