Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations
文献类型：期刊论文
| 作者 | Yu, Guangren1; Chen, Xiaochun1; Asumana, Charles1; Zhang, Suojiang2; Liu, Xiaomin2; Zhou, Guohui3 |
| 刊名 | AICHE JOURNAL
 |
| 出版日期 | 2011-02-01 |
| 卷号 | 57期号:2页码:507-516 |
| 关键词 | ionic liquids vaporization enthalpy gas phase ion cluster molecular dynamics simulation ab initio calculation |
| ISSN号 | 0001-1541 |
| 通讯作者 | Chen, XC |
| 英文摘要 | In this work, the study on the volatility of ionic liquids is focused on the 1,1,3,3-tetramethylguanidinium-based ionic liquids. Vaporization enthalpy and cluster species in gas phase for 1,1,3,3-tetramethylguanidinium lactate ([tmgH][L]), 1,1,3,3-tetramethylguanidinium trifluoroacetate ([tmgH][T]), and 1,1,3,3-tetramethylguanidinium formate ([tmgH][F]), are investigated by using molecular dynamic simulation and ab initio calculation, respectively. Results from the molecular dynamic simulations show that the interionic interactions of coulombic electrostatic and Van der Waals forces are the main factors for deciding the volatility. In addition, owing to the change of molecular conformations from the liquid phase to the gas phase, intraionic bond, angle, and torsion interactions also give remarkable contributions. From the ab initio calculations, in the gas phase, an interionic proton transfer easily occurs in the ion pairs of these guanidinium-based ionic liquids, and the ion pairs are finally transformed into more thermodynamically stable neutral molecule dimers (this is different from some imidazolium-based ILs where ion pair can stably exist in gas phase). The transfer energy barriers are very low (typically, less than 2 kJ mol(-1)). However, the existence of a third charged ion ([tmgH](+), [L](-), [T](-), or [F](-)) or neutral molecule (tmg, HL, HT, or HF), will stabilize the ion pairs and prevent the transfer of proton. Finally, the stable trimers are then formed. The tetramers are also stable species. Ab initio results explain why they exist as ions in the liquid state. (C) 2010 American Institute of Chemical Engineers AIChE J, 57: 507-516, 2011 |
| 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 ; TEMPERATURE MOLTEN-SALTS ; AB-INITIO CALCULATIONS ; FORCE-FIELD ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; THERMODYNAMIC PROPERTIES ; TRANSPORT-PROPERTIES ; VAPOR-PRESSURE ; HYDROGEN-BONDS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000286401800018 |
| 公开日期 | 2013-11-08 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5251]  |
| 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 | 1.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 3.Beijing Shengjinqiao Informat Technol Co Ltd, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Guangren,Chen, Xiaochun,Asumana, Charles,et al. Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations[J]. AICHE JOURNAL,2011,57(2):507-516. |
| APA | Yu, Guangren,Chen, Xiaochun,Asumana, Charles,Zhang, Suojiang,Liu, Xiaomin,&Zhou, Guohui.(2011).Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations.AICHE JOURNAL,57(2),507-516. |
| MLA | Yu, Guangren,et al."Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations".AICHE JOURNAL 57.2(2011):507-516. |
入库方式： OAI收割
来源：过程工程研究所
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