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Vaporization Enthalpy and Cluster Species in Gas Phase of 1,1,3,3-Tetramethylguanidinium-Based Ionic Liquids from Computer Simulations
Yu, Guangren1; Chen, Xiaochun1; Asumana, Charles1; Zhang, Suojiang2; Liu, Xiaomin2; Zhou, Guohui3; Chen, XC
2011-02-01
Source PublicationAICHE JOURNAL
ISSN0001-1541
Volume57Issue:2Pages:507-516
AbstractIn 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
KeywordIonic Liquids Vaporization Enthalpy Gas Phase Ion Cluster Molecular Dynamics Simulation Ab Initio Calculation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1002/aic.12274
Indexed BySCI
Language英语
WOS KeywordMOLECULAR-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
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000286401800018
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5251
Collection多相复杂系统国家重点实验室
Corresponding AuthorChen, XC
Affiliation1.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
Recommended Citation
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.,...&Chen, XC.(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.
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